LAMMPS (24 Oct 2018) Lattice spacing in x,y,z = 8.5 8.5 8.5 Created orthogonal box = (0 0 0) to (10.4103 6.01041 284.634) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 13.8804 12.0208 14.7224 Created 116 atoms Time spent = 0.000976086 secs 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 3 2 66 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 pair build: full/bin/atomonly stencil: full/bin/3d 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) = 4.367 | 4.367 | 4.367 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -0.26341593 -0.26341593 -44.976005 -8.8708662e-30 -4.4354331e-29 -134.92802 -0.26341593 0 100 -370.69676 -370.69676 -1480.7813 -1088.3119 -1088.3119 -2265.7199 -370.69676 0 200 -378.77958 -378.77958 -294.79621 -440.48524 -224.41168 -219.4917 -378.77958 0 300 -379.70827 -379.70827 89.086497 336.52819 124.48553 -193.75423 -379.70827 0 400 -379.79596 -379.79596 -1006.293 -1081.2821 -1081.2722 -856.32476 -379.79596 0 500 -379.84409 -379.84409 75.362874 216.20163 216.18296 -206.29597 -379.84409 0 600 -379.91339 -379.91339 229.03259 145.54801 145.54819 396.00156 -379.91339 0 700 -379.96383 -379.96383 -507.79899 -926.56999 -926.56494 329.73797 -379.96383 0 800 -380.11334 -380.11334 -587.06546 -823.20803 -823.18748 -114.80088 -380.11334 0 900 -380.14334 -380.14334 164.57071 398.06007 398.06033 -302.40826 -380.14334 0 1000 -380.20378 -380.20378 83.543629 110.03953 110.03984 30.551516 -380.20378 0 1100 -380.23766 -380.23766 -127.4929 -43.389304 -43.389322 -295.70006 -380.23766 0 1200 -380.25457 -380.25457 -521.43288 -433.36948 -433.36972 -697.55943 -380.25457 0 1300 -380.39562 -380.39562 36.540641 -195.08249 -195.08276 499.78718 -380.39562 0 1400 -380.43068 -380.43068 -163.246 -100.32661 -100.32668 -289.08472 -380.43068 0 1500 -380.44113 -380.44113 59.304232 148.55644 148.55659 -119.20033 -380.44113 0 1600 -380.49357 -380.49357 103.98632 112.96455 112.96464 86.02976 -380.49357 0 1700 -380.50145 -380.50145 106.20845 153.37862 153.37877 11.867977 -380.50145 0 1800 -380.51397 -380.51397 -322.40294 -591.69249 -591.6959 216.17956 -380.51397 0 1900 -380.85418 -380.85418 -91.933713 -40.156501 -40.165621 -195.47902 -380.85418 0 2000 -380.85776 -380.85776 76.789964 67.317307 67.317396 95.735189 -380.85776 0 2100 -380.86169 -380.86169 -398.50064 -371.25255 -371.25315 -452.99621 -380.86169 0 2200 -380.91885 -380.91885 -82.677015 -60.245786 -60.242959 -127.5423 -380.91885 0 2300 -380.93039 -380.93039 -55.976508 -34.377245 -34.377047 -99.175231 -380.93039 0 2400 -380.93307 -380.93307 58.127986 89.486538 91.187789 -6.290367 -380.93307 0 2500 -380.93549 -380.93549 80.36535 101.36761 133.15629 6.5721578 -380.93549 0 2600 -380.95007 -380.95007 18.27504 27.925886 22.885785 4.0134492 -380.95007 0 2700 -380.95134 -380.95134 32.111687 50.527542 50.527551 -4.7200337 -380.95134 0 2800 -380.95208 -380.95208 -51.890247 -75.018828 -75.019102 -5.6328123 -380.95208 0 2900 -380.95259 -380.95259 -284.98535 -165.52867 -165.52878 -523.89862 -380.95259 0 3000 -380.95624 -380.95624 -23.613187 172.94683 172.94784 -416.73423 -380.95624 0 3100 -380.9568 -380.9568 -62.50093 -22.692438 -22.692411 -142.11794 -380.9568 0 3200 -380.95806 -380.95806 19.497584 25.772902 25.772958 6.9468918 -380.95806 0 3300 -380.96046 -380.96046 25.352626 13.867475 13.867995 48.322408 -380.96046 0 3400 -380.96225 -380.96225 30.762398 33.604196 33.604268 25.078731 -380.96225 0 3500 -380.96469 -380.96469 -10.125414 4.343703 4.3437275 -39.063672 -380.96469 0 3600 -380.96544 -380.96544 -90.942398 -48.29544 -48.295474 -176.23628 -380.96544 0 3700 -380.96652 -380.96652 -121.89852 -28.342512 -28.342316 -309.01073 -380.96652 0 3800 -380.96687 -380.96687 -79.217437 -96.636249 -96.636635 -44.379427 -380.96687 0 3900 -380.96917 -380.96917 23.085605 25.641161 25.641216 17.974438 -380.96917 0 4000 -380.96962 -380.96962 -52.708994 -66.926534 -66.926835 -24.273611 -380.96962 0 4100 -380.9703 -380.9703 -7.2519061 -6.4169697 -6.4170151 -8.9217336 -380.9703 0 4200 -380.97079 -380.97079 16.565292 23.225135 23.2252 3.2455402 -380.97079 0 4300 -380.97128 -380.97128 23.540792 40.762004 40.762168 -10.901796 -380.97128 0 4400 -380.97166 -380.97166 -85.783431 -85.551768 -85.552092 -86.246432 -380.97166 0 4500 -380.97573 -380.97573 -7.1638562 -4.8498189 -4.8498673 -11.791883 -380.97573 0 4600 -380.97739 -380.97739 15.062735 23.762311 23.762127 -2.3362325 -380.97739 0 4700 -380.9777 -380.9777 -10.135069 -0.32836335 -0.32826889 -29.748575 -380.9777 0 4800 -380.97906 -380.97906 -58.684193 -70.041568 -70.041959 -35.969053 -380.97906 0 4900 -380.9793 -380.9793 -86.02097 -49.003888 -49.003968 -160.05505 -380.9793 0 5000 -380.97944 -380.97944 0.30038401 13.986217 13.986296 -27.071361 -380.97944 0 5043 -380.97948 -380.97948 -2.0032456 6.3031342 6.3031557 -18.616027 -380.97948 0 Loop time of 9.43259 on 1 procs for 5043 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.263415932265 -380.979482153 -380.979484616 Force two-norm initial, final = 1.53067 0.132319 Force max component initial, final = 1.49985 0.113508 Final line search alpha, max atom move = 0.141799 0.0160953 Iterations, force evaluations = 5043 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1543 | 5.1543 | 5.1543 | 0.0 | 54.64 Neigh | 3.618 | 3.618 | 3.618 | 0.0 | 38.36 Comm | 0.24673 | 0.24673 | 0.24673 | 0.0 | 2.62 Output | 0.0044749 | 0.0044749 | 0.0044749 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4091 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2013 ave 2013 max 2013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18984 ave 18984 max 18984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18984 Ave neighs/atom = 163.655 Neighbor list builds = 7048 Dangerous builds = 5666 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 5043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5043 -221.9053 -221.9053 187416.91 466298.14 -52976.579 148929.15 -221.9053 0 5100 -356.66744 -356.66744 5657.9192 24872.276 -21233.02 13334.502 -356.66744 0 5200 -368.2202 -368.2202 48.657274 -1085.5028 3047.5543 -1816.0796 -368.2202 0 5300 -373.78701 -373.78701 668.94432 2750.7947 2499.7897 -3243.7514 -373.78701 0 5400 -377.71186 -377.71186 2316.0306 4445.0483 -434.69505 2937.7386 -377.71186 0 5500 -379.74156 -379.74156 316.73087 1170.2995 345.4404 -565.54732 -379.74156 0 5600 -381.03147 -381.03147 1995.0902 1572.9861 76.678682 4335.6059 -381.03147 0 5700 -381.76876 -381.76876 -713.8353 -350.88227 -1473.479 -317.14458 -381.76876 0 5800 -382.28619 -382.28619 498.81686 953.52255 60.079493 482.84854 -382.28619 0 5900 -382.74786 -382.74786 -363.37105 259.85356 -935.30394 -414.66279 -382.74786 0 6000 -382.85659 -382.85659 -123.88438 -247.96019 58.147634 -181.84058 -382.85659 0 6100 -382.97758 -382.97758 -670.55168 -830.90777 -177.19622 -1003.5511 -382.97758 0 6200 -383.43565 -383.43565 -315.30215 -698.98564 -282.27137 35.350573 -383.43565 0 6300 -383.47077 -383.47077 -407.31394 -540.97491 -309.60455 -371.36237 -383.47077 0 6400 -383.49393 -383.49393 84.62127 225.16194 13.406109 15.295763 -383.49393 0 6500 -383.51382 -383.51382 55.593034 -74.729539 66.441799 175.06684 -383.51382 0 6600 -383.53266 -383.53266 -94.590995 2.4386338 -121.73918 -164.47244 -383.53266 0 6700 -383.53426 -383.53426 -19.082175 -41.303412 -34.838497 18.895383 -383.53426 0 6800 -383.53478 -383.53478 9.6171325 8.7646912 5.9945529 14.092153 -383.53478 0 6900 -383.53507 -383.53507 17.729825 50.898329 2.5437786 -0.25263262 -383.53507 0 7000 -383.53517 -383.53517 -2.5757443 3.861241 -4.8362849 -6.752189 -383.53517 0 7100 -383.53546 -383.53546 -2.1707856 -1.1517782 -0.54506257 -4.815516 -383.53546 0 7200 -383.53551 -383.53551 2.2171662 3.2973934 2.7988428 0.55526224 -383.53551 0 7300 -383.53557 -383.53557 -24.10111 -27.857619 -15.044955 -29.400755 -383.53557 0 7400 -383.53559 -383.53559 4.564213 4.5973033 8.869036 0.22629965 -383.53559 0 7500 -383.62698 -383.62698 -838.85564 -366.57483 -1023.3118 -1126.6803 -383.62698 0 7600 -384.2236 -384.2236 -772.5202 -1586.2333 -770.79998 39.47267 -384.2236 0 7700 -385.05101 -385.05101 -108.34584 649.49926 -787.44507 -187.09171 -385.05101 0 7800 -385.19058 -385.19058 219.89254 537.88054 37.055718 84.741377 -385.19058 0 7900 -385.23687 -385.23687 81.083538 34.762209 164.21662 44.27179 -385.23687 0 8000 -385.24668 -385.24668 31.787951 73.313755 32.702852 -10.652755 -385.24668 0 8100 -385.24768 -385.24768 98.208079 175.64639 40.278268 78.699582 -385.24768 0 8200 -385.2516 -385.2516 69.759378 43.801564 54.076741 111.39983 -385.2516 0 8300 -385.25189 -385.25189 -0.60279795 -11.835414 34.771662 -24.744642 -385.25189 0 8400 -385.25196 -385.25196 -1.9894753 -2.4144744 1.6638144 -5.217766 -385.25196 0 8500 -385.25212 -385.25212 -0.35561062 -0.13850414 0.13043968 -1.0587674 -385.25212 0 8600 -385.25212 -385.25212 -0.64194248 -2.7835253 -0.95265827 1.8103561 -385.25212 0 8700 -385.25212 -385.25212 0.072288032 0.63084957 -0.35240515 -0.061580319 -385.25212 0 8800 -385.25212 -385.25212 0.022251505 0.070738162 -0.10147997 0.097496325 -385.25212 0 8900 -385.25212 -385.25212 -0.075545859 0.023379129 -0.083453544 -0.16656316 -385.25212 0 9000 -385.25212 -385.25212 0.35538678 0.49121145 0.35292196 0.22202693 -385.25212 0 9100 -385.25212 -385.25212 0.0009609598 -4.5195684e-05 -0.0023360883 0.0052641633 -385.25212 0 9200 -385.25212 -385.25212 -0.0036940393 -0.0051678174 -0.0020423673 -0.0038719332 -385.25212 0 9239 -385.25212 -385.25212 -0.0007022634 -3.004461e-05 0.0011119369 -0.0031886825 -385.25212 0 Loop time of 5.24664 on 1 procs for 4196 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 = -221.905301172 -385.252121762 -385.252121762 Force two-norm initial, final = 570.621 4.17478e-06 Force max component initial, final = 540.122 3.55193e-06 Final line search alpha, max atom move = 1 3.55193e-06 Iterations, force evaluations = 4196 8247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6463 | 4.6463 | 4.6463 | 0.0 | 88.56 Neigh | 0.14829 | 0.14829 | 0.14829 | 0.0 | 2.83 Comm | 0.10018 | 0.10018 | 0.10018 | 0.0 | 1.91 Output | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3509 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2334 ave 2334 max 2334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18564 ave 18564 max 18564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18564 Ave neighs/atom = 160.034 Neighbor list builds = 270 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 : 9239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9239 -385.25212 -385.25212 -0.00070226349 -3.0044647e-05 0.0011119369 -0.0031886827 -385.25212 0 9300 -385.25212 -385.25212 2.0559828e-08 4.4626252e-07 -5.7845968e-07 1.9387664e-07 -385.25212 0 9400 -385.25212 -385.25212 -9.8660075e-09 9.9316281e-10 -1.8365212e-08 -1.2225973e-08 -385.25212 0 9454 -385.25212 -385.25212 2.0109164e-10 2.9344086e-10 1.0481073e-09 -7.3827321e-10 -385.25212 0 Loop time of 0.270787 on 1 procs for 215 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.252121762 -385.252121762 -385.252121762 Force two-norm initial, final = 4.10938e-06 2.13589e-12 Force max component initial, final = 3.8534e-06 1.2666e-12 Final line search alpha, max atom move = 1 1.2666e-12 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24706 | 0.24706 | 0.24706 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050495 | 0.0050495 | 0.0050495 | 0.0 | 1.86 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.13 Other | | 0.01829 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18924 ave 18924 max 18924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18924 Ave neighs/atom = 163.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9454 -384.75865 -384.75865 1908.3482 1850.5331 2569.3392 1305.1724 -384.75865 0 9500 -384.9364 -384.9364 21.535181 0.57819958 50.899707 13.127636 -384.9364 0 9600 -384.93975 -384.93975 -35.920394 -29.008737 0.98895135 -79.741397 -384.93975 0 9700 -384.93985 -384.93985 0.26853653 1.0190041 -0.22974885 0.016354381 -384.93985 0 9800 -384.93986 -384.93986 -0.020061287 -0.043976122 0.067766717 -0.083974458 -384.93986 0 9900 -384.93986 -384.93986 2.5937133e-05 -1.6277745e-05 6.1218418e-05 3.2870726e-05 -384.93986 0 10000 -384.93986 -384.93986 -2.4198456e-07 -3.0688984e-07 -1.8406068e-07 -2.3500317e-07 -384.93986 0 10084 -384.93986 -384.93986 -5.0197539e-09 -4.2312253e-09 -2.5377684e-09 -8.2902681e-09 -384.93986 0 Loop time of 0.793939 on 1 procs for 630 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 = -384.75864658 -384.939861551 -384.939861551 Force two-norm initial, final = 4.33569 1.19614e-11 Force max component initial, final = 3.10495 1.00011e-11 Final line search alpha, max atom move = 1 1.00011e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72615 | 0.72615 | 0.72615 | 0.0 | 91.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014404 | 0.014404 | 0.014404 | 0.0 | 1.81 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.09 Other | | 0.05255 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18884 ave 18884 max 18884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18884 Ave neighs/atom = 162.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10084 -383.75806 -383.75806 3810.9773 3383.7063 4545.8685 3503.3572 -383.75806 0 10100 -384.05462 -384.05462 13.882457 -526.10799 928.16546 -360.41011 -384.05462 0 10200 -384.0726 -384.0726 22.18447 26.506599 38.667731 1.3790811 -384.0726 0 10300 -384.07276 -384.07276 2.959947 7.0266487 0.083305905 1.7698865 -384.07276 0 10400 -384.07277 -384.07277 0.12748313 0.27020631 0.026233225 0.08600986 -384.07277 0 10500 -384.07277 -384.07277 0.027207435 0.038692528 0.034106283 0.008823495 -384.07277 0 10586 -384.07277 -384.07277 -7.6445772e-07 4.1540409e-05 -3.0656987e-05 -1.3176795e-05 -384.07277 0 Loop time of 0.631764 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.758063645 -384.072773004 -384.072773004 Force two-norm initial, final = 8.25464 6.77113e-08 Force max component initial, final = 5.50067 5.0525e-08 Final line search alpha, max atom move = 1 5.0525e-08 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57733 | 0.57733 | 0.57733 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01178 | 0.01178 | 0.01178 | 0.0 | 1.86 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.10 Other | | 0.0419 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18812 ave 18812 max 18812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18812 Ave neighs/atom = 162.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10586 -382.51197 -382.51197 4951.7395 4987.6552 4759.8934 5107.67 -382.51197 0 10600 -382.84776 -382.84776 -953.60502 -539.75666 -1885.0363 -436.02205 -382.84776 0 10700 -382.87772 -382.87772 18.447152 68.61287 -0.23631315 -13.035099 -382.87772 0 10800 -382.87836 -382.87836 -1.2722089 -2.026455 -4.152535 2.3623633 -382.87836 0 10900 -382.8784 -382.8784 -0.92327911 -1.3801379 0.48793376 -1.8776332 -382.8784 0 11000 -382.87841 -382.87841 0.1788424 0.15010089 0.082813073 0.30361323 -382.87841 0 11100 -382.87841 -382.87841 0.024508872 -0.017476297 0.010333532 0.08066938 -382.87841 0 11154 -382.87841 -382.87841 0.0053959314 0.010337479 0.0062084809 -0.00035816571 -382.87841 0 Loop time of 0.700583 on 1 procs for 568 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.511965508 -382.878405707 -382.878405707 Force two-norm initial, final = 10.6383 2.60497e-05 Force max component initial, final = 6.20153 1.25951e-05 Final line search alpha, max atom move = 1 1.25951e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63833 | 0.63833 | 0.63833 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014121 | 0.014121 | 0.014121 | 0.0 | 2.02 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.09 Other | | 0.04736 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18776 ave 18776 max 18776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18776 Ave neighs/atom = 161.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11154 -381.07254 -381.07254 6170.1357 8874.1362 3871.2575 5765.0135 -381.07254 0 11200 -381.42662 -381.42662 -217.03762 -542.68044 -91.782676 -16.649749 -381.42662 0 11300 -381.43596 -381.43596 23.615951 18.130894 41.258199 11.458759 -381.43596 0 11400 -381.43622 -381.43622 1.3390891 0.85830526 2.15098 1.007982 -381.43622 0 11500 -381.43622 -381.43622 0.078449984 -0.085183439 -0.10769029 0.42822368 -381.43622 0 11566 -381.43622 -381.43622 -0.0023987455 0.0064061543 -0.0053901047 -0.008212286 -381.43622 0 Loop time of 0.503311 on 1 procs for 412 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.072535953 -381.436222741 -381.436222741 Force two-norm initial, final = 13.9224 1.61007e-05 Force max component initial, final = 10.8351 1.00991e-05 Final line search alpha, max atom move = 1 1.00991e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45881 | 0.45881 | 0.45881 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093634 | 0.0093634 | 0.0093634 | 0.0 | 1.86 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.09 Other | | 0.03457 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18684 ave 18684 max 18684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18684 Ave neighs/atom = 161.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11566 -379.12655 -379.12655 6896.2691 13197.711 2714.8656 4776.2308 -379.12655 0 11600 -379.46888 -379.46888 78.474734 -183.87111 879.34254 -460.04723 -379.46888 0 11700 -379.49095 -379.49095 3.5126129 9.2348119 -10.6217 11.924727 -379.49095 0 11800 -379.49109 -379.49109 1.1983493 2.6371179 -0.21258214 1.1705121 -379.49109 0 11900 -379.49109 -379.49109 -0.00086766991 -0.003189726 -0.0093365064 0.0099232227 -379.49109 0 12000 -379.49109 -379.49109 -1.4356174e-07 -1.3601763e-06 -5.2821363e-07 1.4577047e-06 -379.49109 0 12060 -379.49109 -379.49109 -2.5761526e-08 -2.1614351e-08 -2.3883428e-08 -3.1786799e-08 -379.49109 0 Loop time of 0.623134 on 1 procs for 494 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 = -379.126550095 -379.49109277 -379.49109277 Force two-norm initial, final = 17.7003 6.0255e-11 Force max component initial, final = 16.2605 3.97508e-11 Final line search alpha, max atom move = 1 3.97508e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57027 | 0.57027 | 0.57027 | 0.0 | 91.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01145 | 0.01145 | 0.01145 | 0.0 | 1.84 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.10 Other | | 0.04071 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2688 ave 2688 max 2688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18604 ave 18604 max 18604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18604 Ave neighs/atom = 160.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12060 -376.25874 -376.25874 6655.741 14997.57 814.54253 4155.1104 -376.25874 0 12100 -377.71542 -377.71542 -2099.5447 -2999.9024 -1223.3995 -2075.3323 -377.71542 0 12200 -378.29967 -378.29967 49.195542 -287.89979 -59.736535 495.22295 -378.29967 0 12300 -378.34687 -378.34687 -79.637762 -50.583953 -109.86251 -78.466817 -378.34687 0 12400 -378.35021 -378.35021 -1.2820037 -9.010426 -3.7806424 8.9450572 -378.35021 0 12500 -378.3503 -378.3503 -0.39622612 -0.10044616 -2.6595776 1.5713454 -378.3503 0 12600 -378.35031 -378.35031 -1.8062125 -1.526231 -2.5836715 -1.3087349 -378.35031 0 12700 -378.35031 -378.35031 1.3268839 0.62007463 3.444002 -0.083424794 -378.35031 0 12800 -378.35031 -378.35031 -0.39581958 -1.0075581 -0.51344738 0.33354678 -378.35031 0 12900 -378.35031 -378.35031 -0.24610795 -0.026221949 -0.36562951 -0.34647239 -378.35031 0 13000 -378.35031 -378.35031 -0.048612848 -0.0063982481 -0.053686164 -0.085754132 -378.35031 0 13100 -378.35031 -378.35031 -0.0046589231 -0.0081993979 -0.018544829 0.012767457 -378.35031 0 13129 -378.35031 -378.35031 -0.0016644925 -0.0018340412 -0.0015989414 -0.001560495 -378.35031 0 Loop time of 1.35038 on 1 procs for 1069 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 = -376.258742825 -378.350310817 -378.350310817 Force two-norm initial, final = 19.4645 5.71784e-06 Force max component initial, final = 18.6762 2.36543e-06 Final line search alpha, max atom move = 1 2.36543e-06 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2002 | 1.2002 | 1.2002 | 0.0 | 88.88 Neigh | 0.031924 | 0.031924 | 0.031924 | 0.0 | 2.36 Comm | 0.027149 | 0.027149 | 0.027149 | 0.0 | 2.01 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.10 Other | | 0.08955 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18360 ave 18360 max 18360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18360 Ave neighs/atom = 158.276 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13129 -376.89248 -376.89248 3241.6956 5104.4302 -162.26983 4782.9263 -376.89248 0 13200 -377.50934 -377.50934 -404.07502 -471.80798 -598.80937 -141.6077 -377.50934 0 13300 -377.61601 -377.61601 413.95023 642.44193 149.62179 449.78696 -377.61601 0 13400 -377.62912 -377.62912 -18.755376 -2.8721052 -34.475277 -18.918746 -377.62912 0 13500 -377.62935 -377.62935 -1.2975944 -0.56268089 -1.5223022 -1.8078002 -377.62935 0 13600 -377.62939 -377.62939 -0.0039293433 -0.13791039 1.1219782 -0.99585584 -377.62939 0 13700 -377.62939 -377.62939 -0.47048321 -0.82208422 -0.025899732 -0.56346569 -377.62939 0 13800 -377.62939 -377.62939 -0.36889607 -0.46850682 -0.66255475 0.024373362 -377.62939 0 13900 -377.62939 -377.62939 0.13040972 -0.010497612 0.17541732 0.22630945 -377.62939 0 14000 -377.62939 -377.62939 0.014310073 -0.029688204 0.032462795 0.040155629 -377.62939 0 14045 -377.62939 -377.62939 -0.030981059 -0.045996433 -0.052926559 0.0059798142 -377.62939 0 Loop time of 1.134 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.892477609 -377.629388612 -377.629388612 Force two-norm initial, final = 9.28074 9.12954e-05 Force max component initial, final = 6.47805 6.77623e-05 Final line search alpha, max atom move = 1 6.77623e-05 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0349 | 1.0349 | 1.0349 | 0.0 | 91.26 Neigh | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.14 Comm | 0.020655 | 0.020655 | 0.020655 | 0.0 | 1.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.10 Other | | 0.07544 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2630 ave 2630 max 2630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14045 -376.73437 -376.73437 1742.6521 1595.3979 23.807141 3608.7511 -376.73437 0 14100 -377.00317 -377.00317 8.1893219 219.76011 -2.5549165 -192.63722 -377.00317 0 14200 -377.01562 -377.01562 -6.9463756 -35.277745 -5.3956774 19.834295 -377.01562 0 14300 -377.01768 -377.01768 -21.109956 -14.937163 -11.434551 -36.958154 -377.01768 0 14400 -377.01771 -377.01771 -0.21856059 0.29331799 -0.51398342 -0.43501633 -377.01771 0 14500 -377.01771 -377.01771 0.058659208 0.0071432585 0.043136643 0.12569772 -377.01771 0 14600 -377.01771 -377.01771 0.00068982533 0.0014428705 0.0011842278 -0.00055762232 -377.01771 0 14691 -377.01771 -377.01771 4.0858032e-05 4.4250211e-05 8.5078595e-05 -6.7547097e-06 -377.01771 0 Loop time of 0.835502 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 = -376.734374946 -377.017714642 -377.017714642 Force two-norm initial, final = 5.50456 1.43449e-07 Force max component initial, final = 4.62168 1.09269e-07 Final line search alpha, max atom move = 1 1.09269e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73617 | 0.73617 | 0.73617 | 0.0 | 88.11 Neigh | 0.025498 | 0.025498 | 0.025498 | 0.0 | 3.05 Comm | 0.016307 | 0.016307 | 0.016307 | 0.0 | 1.95 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.09 Other | | 0.05666 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18108 ave 18108 max 18108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18108 Ave neighs/atom = 156.103 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14691 -376.21343 -376.21343 1327.0273 927.43104 -362.42463 3416.0756 -376.21343 0 14700 -376.40806 -376.40806 -706.63323 -1285.3056 -679.46697 -155.12714 -376.40806 0 14800 -376.48013 -376.48013 107.70966 108.99583 52.583878 161.54929 -376.48013 0 14900 -376.48338 -376.48338 -8.4055228 29.716272 -70.318096 15.385256 -376.48338 0 15000 -376.48352 -376.48352 1.3515999 -0.42808609 4.7146161 -0.23173035 -376.48352 0 15100 -376.48353 -376.48353 -0.78059947 1.4071705 0.51329906 -4.262268 -376.48353 0 15200 -376.48353 -376.48353 0.0022860322 0.00080701904 -0.011609719 0.017660797 -376.48353 0 15300 -376.48353 -376.48353 -3.3350243e-05 -3.5399472e-05 -2.0373693e-05 -4.4277562e-05 -376.48353 0 15400 -376.48353 -376.48353 -9.0303322e-07 -1.2508538e-06 -8.5151522e-07 -6.067306e-07 -376.48353 0 15500 -376.48353 -376.48353 1.0490977e-08 3.1355466e-08 -3.8256239e-09 3.9430895e-09 -376.48353 0 15563 -376.48353 -376.48353 -3.0201708e-10 -2.9748702e-10 1.115299e-09 -1.7238633e-09 -376.48353 0 Loop time of 1.06108 on 1 procs for 872 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 = -376.213426715 -376.483529295 -376.483529295 Force two-norm initial, final = 5.11578 3.12352e-12 Force max component initial, final = 4.3901 2.21213e-12 Final line search alpha, max atom move = 1 2.21213e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9669 | 0.9669 | 0.9669 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 1.88 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.10 Other | | 0.07293 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2703 ave 2703 max 2703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17936 ave 17936 max 17936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17936 Ave neighs/atom = 154.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15563 -375.95214 -375.95214 1211.5144 636.61126 -164.14866 3162.0805 -375.95214 0 15600 -376.14343 -376.14343 210.16969 -101.51697 148.82614 583.1999 -376.14343 0 15700 -376.15754 -376.15754 -111.79582 -122.01848 -23.172716 -190.19626 -376.15754 0 15800 -376.15945 -376.15945 -0.46545849 -0.91760554 -0.08159458 -0.39717534 -376.15945 0 15900 -376.15945 -376.15945 0.05527191 0.3623109 -0.2945429 0.098047738 -376.15945 0 16000 -376.15945 -376.15945 -0.0042902862 -0.0038137583 -0.0076443075 -0.0014127928 -376.15945 0 16078 -376.15945 -376.15945 0.00024872591 0.00027069197 0.00025878628 0.00021669949 -376.15945 0 Loop time of 0.623606 on 1 procs for 515 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 = -375.952142593 -376.159448281 -376.159448281 Force two-norm initial, final = 4.69568 5.59799e-07 Force max component initial, final = 4.075 3.50404e-07 Final line search alpha, max atom move = 1 3.50404e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56817 | 0.56817 | 0.56817 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011803 | 0.011803 | 0.011803 | 0.0 | 1.89 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.10 Other | | 0.04288 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 154.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16078 -375.84331 -375.84331 1186.1178 1136.5727 -215.51652 2637.2971 -375.84331 0 16100 -375.98722 -375.98722 -111.2339 -506.17122 442.9454 -270.47588 -375.98722 0 16200 -376.0076 -376.0076 24.099709 53.227297 -41.789236 60.861064 -376.0076 0 16300 -376.00895 -376.00895 22.119151 53.761196 -9.387192 21.983449 -376.00895 0 16400 -376.00916 -376.00916 2.8208133 -18.476207 31.731809 -4.7931618 -376.00916 0 16500 -376.00918 -376.00918 -0.048342481 0.090577371 -0.39740984 0.16180502 -376.00918 0 16600 -376.00918 -376.00918 0.21937404 0.14790444 0.27707226 0.2331454 -376.00918 0 16700 -376.00918 -376.00918 -0.013998784 -0.038994402 0.010084966 -0.013086917 -376.00918 0 16800 -376.00918 -376.00918 0.036486535 0.031960663 0.026795942 0.050702999 -376.00918 0 16892 -376.00918 -376.00918 2.9173799e-05 2.605583e-05 3.6559695e-05 2.4905871e-05 -376.00918 0 Loop time of 0.98426 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.843307214 -376.009176188 -376.009176188 Force two-norm initial, final = 4.18569 7.02754e-08 Force max component initial, final = 3.40805 4.7419e-08 Final line search alpha, max atom move = 1 4.7419e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88293 | 0.88293 | 0.88293 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033124 | 0.033124 | 0.033124 | 0.0 | 3.37 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.10 Other | | 0.06705 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16892 -375.89732 -375.89732 1064.1469 1426.9763 -149.37262 1914.8372 -375.89732 0 16900 -375.99141 -375.99141 -186.93336 -89.815287 -434.17546 -36.809326 -375.99141 0 17000 -376.04285 -376.04285 539.79181 186.97835 618.41716 813.97992 -376.04285 0 17100 -376.04793 -376.04793 -1.1871854 3.6567143 12.010292 -19.228562 -376.04793 0 17200 -376.048 -376.048 -0.91577641 -3.2246784 1.8831285 -1.4057793 -376.048 0 17300 -376.048 -376.048 0.19820808 0.25162508 0.59715956 -0.25416039 -376.048 0 17400 -376.048 -376.048 0.075307016 0.079743287 0.023127719 0.12305004 -376.048 0 17500 -376.048 -376.048 0.036128028 0.034738721 -0.012832265 0.086477628 -376.048 0 17600 -376.048 -376.048 0.011574614 0.0031351483 0.016773558 0.014815134 -376.048 0 17700 -376.048 -376.048 3.7109314e-07 -1.9861556e-06 -2.4836236e-06 5.5830587e-06 -376.048 0 17800 -376.048 -376.048 1.8752181e-08 3.2378129e-08 1.5518092e-08 8.3603232e-09 -376.048 0 17850 -376.048 -376.048 -8.0482768e-11 -2.3594574e-09 2.3497858e-09 -2.3177674e-10 -376.048 0 Loop time of 1.15402 on 1 procs for 958 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 = -375.897317367 -376.048001753 -376.048001753 Force two-norm initial, final = 3.46967 6.94761e-12 Force max component initial, final = 2.48433 3.07029e-12 Final line search alpha, max atom move = 1 3.07029e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0454 | 1.0454 | 1.0454 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022346 | 0.022346 | 0.022346 | 0.0 | 1.94 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.10 Other | | 0.08492 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17912 Ave neighs/atom = 154.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17850 -376.05244 -376.05244 632.75344 1094.914 -188.07044 991.41674 -376.05244 0 17900 -376.15809 -376.15809 -11.681236 57.331109 83.653842 -176.02866 -376.15809 0 18000 -376.16568 -376.16568 2.5047648 -7.6104466 28.795166 -13.670425 -376.16568 0 18100 -376.16636 -376.16636 -41.570082 -33.628585 -48.756766 -42.324895 -376.16636 0 18200 -376.1664 -376.1664 1.137263 -1.5783332 0.073365555 4.9167565 -376.1664 0 18300 -376.1664 -376.1664 0.16603634 0.060112145 -0.0062692952 0.44426617 -376.1664 0 18400 -376.1664 -376.1664 0.042462864 0.0061397559 0.0074221141 0.11382672 -376.1664 0 18500 -376.1664 -376.1664 0.0041539277 -0.0027109716 0.011382257 0.0037904979 -376.1664 0 18568 -376.1664 -376.1664 0.00035573652 0.0032736885 -0.0017662524 -0.00044022659 -376.1664 0 Loop time of 0.860614 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.052435851 -376.166398974 -376.166398974 Force two-norm initial, final = 2.2724 5.22478e-06 Force max component initial, final = 1.42656 4.27658e-06 Final line search alpha, max atom move = 1 4.27658e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78389 | 0.78389 | 0.78389 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 1.91 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.10 Other | | 0.0593 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17832 ave 17832 max 17832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17832 Ave neighs/atom = 153.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18568 -376.1947 -376.1947 -366.94464 -436.7785 -412.30522 -251.75019 -376.1947 0 18600 -376.30441 -376.30441 -114.82981 -215.02777 32.878107 -162.33975 -376.30441 0 18700 -376.30556 -376.30556 15.585884 28.578933 0.35494364 17.823776 -376.30556 0 18800 -376.30564 -376.30564 0.015273058 -0.62722684 0.51614965 0.15689637 -376.30564 0 18900 -376.30564 -376.30564 -0.027947214 0.0004284274 -0.059428299 -0.024841771 -376.30564 0 19000 -376.30564 -376.30564 -0.00014693347 -0.00069813514 -1.6535908e-06 0.00025898833 -376.30564 0 19100 -376.30564 -376.30564 -8.1531895e-08 1.8352659e-06 -6.8979734e-06 4.8181118e-06 -376.30564 0 19200 -376.30564 -376.30564 -1.7974451e-08 -1.3023833e-08 -9.6019109e-09 -3.129761e-08 -376.30564 0 19280 -376.30564 -376.30564 3.8267258e-09 2.491739e-09 5.2898e-09 3.6986385e-09 -376.30564 0 Loop time of 0.844928 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 = energy tolerance Energy initial, next-to-last, final = -376.194699661 -376.305642982 -376.305642982 Force two-norm initial, final = 1.37275 9.21249e-12 Force max component initial, final = 0.570824 6.90415e-12 Final line search alpha, max atom move = 1 6.90415e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76918 | 0.76918 | 0.76918 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015979 | 0.015979 | 0.015979 | 0.0 | 1.89 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.10 Other | | 0.05874 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17792 Ave neighs/atom = 153.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19280 -376.28575 -376.28575 203.46786 458.45631 -18.12615 170.07343 -376.28575 0 19300 -376.3987 -376.3987 -98.952723 -17.300055 -207.61673 -71.941387 -376.3987 0 19400 -376.40185 -376.40185 -3.057341 -6.9203383 -1.5096767 -0.74200787 -376.40185 0 19500 -376.40193 -376.40193 1.9832526 1.7246678 4.8431417 -0.6180517 -376.40193 0 19600 -376.40193 -376.40193 0.50459264 0.81636807 -0.066142757 0.76355259 -376.40193 0 19700 -376.40193 -376.40193 -0.0078403003 -0.018851908 0.01273895 -0.017407942 -376.40193 0 19800 -376.40193 -376.40193 -0.0028631755 -0.0034943874 -0.00034366628 -0.0047514728 -376.40193 0 19900 -376.40193 -376.40193 -0.00018748872 -0.00045711256 -0.0024472244 0.0023418708 -376.40193 0 20000 -376.40193 -376.40193 -1.0005571e-06 1.0855116e-06 -1.5326116e-05 1.1238933e-05 -376.40193 0 20100 -376.40193 -376.40193 1.2077693e-08 1.1322608e-09 2.81767e-08 6.9241175e-09 -376.40193 0 20112 -376.40193 -376.40193 -7.8958201e-10 -2.9945706e-09 -1.1730625e-09 1.7988871e-09 -376.40193 0 Loop time of 0.966278 on 1 procs for 832 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.285752117 -376.401932549 -376.401932549 Force two-norm initial, final = 1.26222 5.91444e-12 Force max component initial, final = 0.598929 3.91328e-12 Final line search alpha, max atom move = 1 3.91328e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87913 | 0.87913 | 0.87913 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018812 | 0.018812 | 0.018812 | 0.0 | 1.95 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.10 Other | | 0.06718 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20112 -376.34709 -376.34709 20.026644 -285.51932 98.416478 247.18278 -376.34709 0 20200 -376.45933 -376.45933 -3.3097972 -1.7236545 -10.003211 1.7974739 -376.45933 0 20300 -376.45976 -376.45976 -12.801793 -10.21644 -2.7554345 -25.433506 -376.45976 0 20400 -376.45977 -376.45977 0.26256794 0.69294417 -0.28034772 0.37510738 -376.45977 0 20500 -376.45977 -376.45977 -0.13444509 -0.15347006 0.11477652 -0.36464173 -376.45977 0 20600 -376.45977 -376.45977 0.0011638853 0.0018641902 0.014096458 -0.012468992 -376.45977 0 20700 -376.45977 -376.45977 5.6867256e-06 -2.6773084e-06 -1.8439144e-05 3.8176629e-05 -376.45977 0 20725 -376.45977 -376.45977 -9.3151538e-08 -3.708588e-07 5.4879205e-07 -4.5738786e-07 -376.45977 0 Loop time of 0.699335 on 1 procs for 613 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 = -376.347091712 -376.459773305 -376.459773305 Force two-norm initial, final = 1.33806 1.29371e-09 Force max component initial, final = 0.591299 7.1601e-10 Final line search alpha, max atom move = 1 7.1601e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63649 | 0.63649 | 0.63649 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014172 | 0.014172 | 0.014172 | 0.0 | 2.03 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.04788 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17860 ave 17860 max 17860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17860 Ave neighs/atom = 153.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20725 -376.35355 -376.35355 -244.82967 -1163.0196 93.683597 334.84697 -376.35355 0 20800 -376.44983 -376.44983 -9.3706637 -17.713377 -22.259282 11.860668 -376.44983 0 20900 -376.44995 -376.44995 -3.0093138 -2.0601905 25.68461 -32.652361 -376.44995 0 21000 -376.44997 -376.44997 -0.13626368 -0.62671982 -0.27469341 0.4926222 -376.44997 0 21092 -376.44997 -376.44997 -0.030382037 -0.058358064 -0.0083307232 -0.024457322 -376.44997 0 Loop time of 0.427264 on 1 procs for 367 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 = -376.353554586 -376.449969104 -376.449969104 Force two-norm initial, final = 2.01375 9.01132e-05 Force max component initial, final = 1.51774 7.63262e-05 Final line search alpha, max atom move = 1 7.63262e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38835 | 0.38835 | 0.38835 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083399 | 0.0083399 | 0.0083399 | 0.0 | 1.95 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.10 Other | | 0.0301 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17876 ave 17876 max 17876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17876 Ave neighs/atom = 154.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21092 -376.32862 -376.32862 115.5024 -714.47098 328.45491 732.52327 -376.32862 0 21100 -376.38328 -376.38328 -72.654756 239.25186 -7.2385987 -449.97753 -376.38328 0 21200 -376.4031 -376.4031 4.6109387 4.9317313 6.7178285 2.1832565 -376.4031 0 21300 -376.40339 -376.40339 0.44851758 3.9593878 -1.3264702 -1.2873649 -376.40339 0 21400 -376.40339 -376.40339 0.28803118 0.5892905 0.20527108 0.069531969 -376.40339 0 21500 -376.40339 -376.40339 -0.0037192711 -0.0051876343 -0.0080142533 0.0020440743 -376.40339 0 21600 -376.40339 -376.40339 -7.7013522e-06 7.6754099e-06 6.0904369e-06 -3.6869903e-05 -376.40339 0 21700 -376.40339 -376.40339 1.8591531e-06 1.7122025e-06 2.9344237e-07 3.5718146e-06 -376.40339 0 21800 -376.40339 -376.40339 -2.9496469e-08 -5.4891716e-08 1.5467898e-08 -4.9065589e-08 -376.40339 0 21834 -376.40339 -376.40339 -1.8778551e-09 -1.3206878e-09 -6.0779753e-09 1.7650978e-09 -376.40339 0 Loop time of 0.863101 on 1 procs for 742 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 = -376.328619546 -376.403391596 -376.403391596 Force two-norm initial, final = 1.84753 9.81247e-12 Force max component initial, final = 0.954153 7.91045e-12 Final line search alpha, max atom move = 1 7.91045e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77985 | 0.77985 | 0.77985 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01648 | 0.01648 | 0.01648 | 0.0 | 1.91 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.10 Other | | 0.06575 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17848 ave 17848 max 17848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17848 Ave neighs/atom = 153.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21834 -376.27472 -376.27472 -173.70289 -682.73802 85.430534 76.198804 -376.27472 0 21900 -376.33403 -376.33403 -51.591848 -70.212242 -35.010401 -49.552901 -376.33403 0 22000 -376.3357 -376.3357 9.0348756 5.8056582 -3.2578051 24.556774 -376.3357 0 22100 -376.33594 -376.33594 -0.050469415 1.9770623 -3.120416 0.99194543 -376.33594 0 22200 -376.33594 -376.33594 0.1119003 0.24936921 0.17498216 -0.088650477 -376.33594 0 22300 -376.33594 -376.33594 0.0016197582 0.003246727 0.00096402939 0.0006485182 -376.33594 0 22400 -376.33594 -376.33594 0.00014588519 5.5928897e-05 0.00014947235 0.00023225434 -376.33594 0 22500 -376.33594 -376.33594 5.5078027e-06 7.4389097e-06 7.2403097e-06 1.8441888e-06 -376.33594 0 22600 -376.33594 -376.33594 -4.061419e-08 -5.6424737e-08 -2.6338822e-08 -3.907901e-08 -376.33594 0 22658 -376.33594 -376.33594 1.9278848e-08 1.1217995e-08 1.1654648e-08 3.4963901e-08 -376.33594 0 Loop time of 0.895517 on 1 procs for 824 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 = -376.27471936 -376.335941792 -376.335941792 Force two-norm initial, final = 1.436 5.06426e-11 Force max component initial, final = 0.888411 4.54011e-11 Final line search alpha, max atom move = 1 4.54011e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81554 | 0.81554 | 0.81554 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017183 | 0.017183 | 0.017183 | 0.0 | 1.92 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.10 Other | | 0.06176 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22658 -376.23921 -376.23921 -277.33017 -693.79959 190.16495 -328.35588 -376.23921 0 22700 -376.30813 -376.30813 36.006399 183.83822 67.385486 -143.20451 -376.30813 0 22800 -376.31339 -376.31339 -3.5118755 37.570037 -49.655691 1.5500276 -376.31339 0 22900 -376.31428 -376.31428 -2.9718907 -1.3044249 -2.1470318 -5.4642155 -376.31428 0 23000 -376.3144 -376.3144 -3.2940529 -6.3295197 -2.1665822 -1.3860568 -376.3144 0 23100 -376.31441 -376.31441 -0.041717551 0.32622271 0.15032455 -0.60169992 -376.31441 0 23200 -376.31441 -376.31441 -0.031534631 0.13049291 -0.090065288 -0.13503152 -376.31441 0 23300 -376.31441 -376.31441 -0.022250369 -0.03419283 -0.034448903 0.0018906265 -376.31441 0 23400 -376.31441 -376.31441 -0.00012237521 -0.00089468869 0.00045963896 6.7924103e-05 -376.31441 0 23500 -376.31441 -376.31441 1.1269137e-06 1.1855067e-06 -2.1997723e-06 4.3950066e-06 -376.31441 0 23537 -376.31441 -376.31441 -4.1640338e-09 -2.7041361e-08 5.6085989e-08 -4.1536729e-08 -376.31441 0 Loop time of 1.01122 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.239209079 -376.314407904 -376.314407904 Force two-norm initial, final = 1.53189 1.19958e-10 Force max component initial, final = 0.901391 7.27419e-11 Final line search alpha, max atom move = 1 7.27419e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9199 | 0.9199 | 0.9199 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 1.91 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.11 Other | | 0.07072 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17892 ave 17892 max 17892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17892 Ave neighs/atom = 154.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23537 -376.36137 -376.36137 -232.14606 -585.4714 633.72541 -744.69219 -376.36137 0 23600 -376.44819 -376.44819 -41.41257 19.415875 -130.64895 -13.004636 -376.44819 0 23700 -376.45182 -376.45182 -36.571005 -56.447868 -25.655133 -27.610014 -376.45182 0 23800 -376.4522 -376.4522 -7.1416326 -2.1575804 -9.1708966 -10.096421 -376.4522 0 23900 -376.45228 -376.45228 0.90257908 1.190448 0.37538556 1.1419036 -376.45228 0 24000 -376.45228 -376.45228 -0.68613528 0.093899507 -1.3002728 -0.85203254 -376.45228 0 24100 -376.45228 -376.45228 0.0043748838 0.0046800511 0.0051956759 0.0032489246 -376.45228 0 24200 -376.45228 -376.45228 -0.00017553409 -0.00012258949 -0.00028514115 -0.00011887164 -376.45228 0 24289 -376.45228 -376.45228 4.2824484e-08 8.6891592e-08 -2.7346158e-07 3.1504344e-07 -376.45228 0 Loop time of 0.861339 on 1 procs for 752 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 = -376.361369345 -376.452280226 -376.452280226 Force two-norm initial, final = 1.88558 6.75298e-10 Force max component initial, final = 0.965651 4.08115e-10 Final line search alpha, max atom move = 1 4.08115e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78477 | 0.78477 | 0.78477 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016603 | 0.016603 | 0.016603 | 0.0 | 1.93 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.09 Other | | 0.05903 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2742 ave 2742 max 2742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17844 ave 17844 max 17844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17844 Ave neighs/atom = 153.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24289 -376.60659 -376.60659 -469.99308 -261.27688 245.56434 -1394.2667 -376.60659 0 24300 -376.68015 -376.68015 557.70031 1.8121281 508.25633 1163.0325 -376.68015 0 24400 -376.70753 -376.70753 4.8738437 66.053853 -53.041054 1.6087318 -376.70753 0 24500 -376.70889 -376.70889 -28.168486 -12.232169 -25.324385 -46.948903 -376.70889 0 24600 -376.70898 -376.70898 -1.0314472 -1.2824501 -1.7789505 -0.032940918 -376.70898 0 24700 -376.70898 -376.70898 -0.22302481 -0.21854333 -0.11534864 -0.33518246 -376.70898 0 24800 -376.70898 -376.70898 -0.006166759 -0.0065061798 -0.026801667 0.014807569 -376.70898 0 24900 -376.70898 -376.70898 0.0012080449 0.00015023217 0.0073469191 -0.0038730167 -376.70898 0 24978 -376.70898 -376.70898 -0.00025010473 -0.00012757561 -0.00066547623 4.2737658e-05 -376.70898 0 Loop time of 0.795025 on 1 procs for 689 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 = -376.606590383 -376.708979852 -376.708979852 Force two-norm initial, final = 2.1607 1.06971e-06 Force max component initial, final = 1.80544 8.60214e-07 Final line search alpha, max atom move = 1 8.60214e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7226 | 0.7226 | 0.7226 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015496 | 0.015496 | 0.015496 | 0.0 | 1.95 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.10 Other | | 0.05599 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2757 ave 2757 max 2757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17816 ave 17816 max 17816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17816 Ave neighs/atom = 153.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24978 -376.99083 -376.99083 -444.94414 191.37456 145.2064 -1671.4134 -376.99083 0 25000 -377.1053 -377.1053 24.299601 435.83499 352.83648 -715.77266 -377.1053 0 25100 -377.13465 -377.13465 -5.442035 62.98204 -41.958389 -37.349756 -377.13465 0 25200 -377.13699 -377.13699 -1.5683905 4.5128061 6.5583291 -15.776307 -377.13699 0 25300 -377.13708 -377.13708 -6.1498834 -11.49554 0.19775657 -7.1518667 -377.13708 0 25400 -377.13708 -377.13708 0.1026878 0.41959878 -0.29283579 0.18130039 -377.13708 0 25500 -377.13708 -377.13708 -0.00717332 -0.021261886 -0.012476477 0.012218403 -377.13708 0 25600 -377.13708 -377.13708 -0.00082106662 -0.00057488499 -0.0010898343 -0.0007984806 -377.13708 0 25633 -377.13708 -377.13708 0.00036753078 0.00049243959 0.00062245925 -1.2306487e-05 -377.13708 0 Loop time of 0.772678 on 1 procs for 655 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 = -376.990828095 -377.13708008 -377.13708008 Force two-norm initial, final = 2.47707 1.52336e-06 Force max component initial, final = 2.15976 8.02803e-07 Final line search alpha, max atom move = 1 8.02803e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69126 | 0.69126 | 0.69126 | 0.0 | 89.46 Neigh | 0.012142 | 0.012142 | 0.012142 | 0.0 | 1.57 Comm | 0.015445 | 0.015445 | 0.015445 | 0.0 | 2.00 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.10 Other | | 0.05291 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2750 ave 2750 max 2750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18012 ave 18012 max 18012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18012 Ave neighs/atom = 155.276 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25633 -377.50485 -377.50485 -610.27581 -30.417343 90.712358 -1891.1225 -377.50485 0 25700 -377.6659 -377.6659 -184.80983 -330.08408 -103.78306 -120.56236 -377.6659 0 25800 -377.68297 -377.68297 -45.497371 2.0008006 -46.199315 -92.2936 -377.68297 0 25900 -377.68445 -377.68445 1.543233 -1.9998912 7.2282417 -0.59865134 -377.68445 0 26000 -377.68445 -377.68445 -0.9763025 -0.33962771 -2.0119392 -0.57734063 -377.68445 0 26068 -377.68445 -377.68445 -0.0056830045 -0.0094929463 0.0041742448 -0.011730312 -377.68445 0 Loop time of 0.530751 on 1 procs for 435 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 = -377.504852268 -377.684452003 -377.684452003 Force two-norm initial, final = 2.69581 2.52867e-05 Force max component initial, final = 2.43773 1.51714e-05 Final line search alpha, max atom move = 1 1.51714e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45587 | 0.45587 | 0.45587 | 0.0 | 85.89 Neigh | 0.029097 | 0.029097 | 0.029097 | 0.0 | 5.48 Comm | 0.010891 | 0.010891 | 0.010891 | 0.0 | 2.05 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.09 Other | | 0.03433 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26068 -377.99669 -377.99669 -352.57139 -236.44685 303.65182 -1124.9191 -377.99669 0 26100 -378.15113 -378.15113 -26.661115 -47.053684 99.531343 -132.461 -378.15113 0 26200 -378.18785 -378.18785 -16.880682 12.377944 -9.8511614 -53.16883 -378.18785 0 26300 -378.19458 -378.19458 -239.86206 -222.6857 -397.18839 -99.712094 -378.19458 0 26400 -378.20377 -378.20377 50.657436 51.86063 19.272707 80.838973 -378.20377 0 26500 -378.20656 -378.20656 -0.37218016 -21.16695 10.974058 9.0763509 -378.20656 0 26600 -378.20681 -378.20681 -8.7861345 -10.135826 18.378141 -34.600718 -378.20681 0 26700 -378.20707 -378.20707 1.6193568 8.9461446 -1.6878532 -2.400221 -378.20707 0 26800 -378.20725 -378.20725 -0.30807426 -1.7233701 -0.75202313 1.5511704 -378.20725 0 26900 -378.20726 -378.20726 -1.0951518 -1.1333982 -0.41338914 -1.7386679 -378.20726 0 27000 -378.20727 -378.20727 0.10823308 0.35308257 -0.061613002 0.033229658 -378.20727 0 27100 -378.20727 -378.20727 0.11954489 0.23706041 0.15332425 -0.031750002 -378.20727 0 27188 -378.20727 -378.20727 -0.0032774015 -0.0042802275 0.00019965256 -0.0057516296 -378.20727 0 Loop time of 1.39506 on 1 procs for 1120 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.996687259 -378.207267179 -378.207267179 Force two-norm initial, final = 1.91121 1.68871e-05 Force max component initial, final = 1.44561 7.47058e-06 Final line search alpha, max atom move = 1 7.47058e-06 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1857 | 1.1857 | 1.1857 | 0.0 | 84.99 Neigh | 0.082518 | 0.082518 | 0.082518 | 0.0 | 5.91 Comm | 0.033927 | 0.033927 | 0.033927 | 0.0 | 2.43 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.10 Other | | 0.09134 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2692 ave 2692 max 2692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17888 ave 17888 max 17888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17888 Ave neighs/atom = 154.207 Neighbor list builds = 156 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27188 -378.58995 -378.58995 -1237.6177 -2797.6976 265.9685 -1181.1241 -378.58995 0 27200 -378.83062 -378.83062 -269.96273 -199.96133 -346.29635 -263.63052 -378.83062 0 27300 -380.86793 -380.86793 -1304.8485 -620.7524 -1765.8262 -1527.967 -380.86793 0 27400 -380.95124 -380.95124 -21.813465 -19.782506 -25.152384 -20.505506 -380.95124 0 27500 -380.95379 -380.95379 20.291152 -19.871373 30.984638 49.76019 -380.95379 0 27600 -380.95382 -380.95382 -1.3333431 -2.8889292 -1.2054941 0.094393937 -380.95382 0 27700 -380.95382 -380.95382 -0.43414237 -0.18242547 -0.42778274 -0.6922189 -380.95382 0 27800 -380.95382 -380.95382 -0.30902418 -0.34696204 -0.87267393 0.29256344 -380.95382 0 27900 -380.95382 -380.95382 -0.022443447 -0.019016999 -0.021874737 -0.026438604 -380.95382 0 27967 -380.95382 -380.95382 0.027618216 0.03880084 0.01207526 0.031978547 -380.95382 0 Loop time of 0.916676 on 1 procs for 779 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 = -378.589951555 -380.95381707 -380.95381707 Force two-norm initial, final = 4.15352 6.55357e-05 Force max component initial, final = 3.56783 4.81222e-05 Final line search alpha, max atom move = 1 4.81222e-05 Iterations, force evaluations = 779 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8296 | 0.8296 | 0.8296 | 0.0 | 90.50 Neigh | 0.0078845 | 0.0078845 | 0.0078845 | 0.0 | 0.86 Comm | 0.018157 | 0.018157 | 0.018157 | 0.0 | 1.98 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.10 Other | | 0.05999 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2677 ave 2677 max 2677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18096 ave 18096 max 18096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18096 Ave neighs/atom = 156 Neighbor list builds = 15 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27967 -380.70431 -380.70431 -512.9457 -2499.3411 -296.6089 1257.1129 -380.70431 0 28000 -381.1716 -381.1716 57.035235 -93.246057 111.46878 152.88298 -381.1716 0 28100 -381.1795 -381.1795 -24.731268 12.202614 -96.637811 10.241393 -381.1795 0 28200 -381.17992 -381.17992 2.2525662 2.6785019 3.3599245 0.71927216 -381.17992 0 28300 -381.17993 -381.17993 0.20247565 0.013554713 0.38497149 0.20890075 -381.17993 0 28400 -381.17993 -381.17993 0.00065909066 0.00032656637 9.024747e-05 0.0015604581 -381.17993 0 28446 -381.17993 -381.17993 5.1459917e-05 0.00014172115 -0.00034911165 0.00036177026 -381.17993 0 Loop time of 0.583176 on 1 procs for 479 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 = -380.704307471 -381.179925229 -381.179925229 Force two-norm initial, final = 4.02097 8.91822e-07 Force max component initial, final = 3.13804 4.49113e-07 Final line search alpha, max atom move = 1 4.49113e-07 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51506 | 0.51506 | 0.51506 | 0.0 | 88.32 Neigh | 0.018485 | 0.018485 | 0.018485 | 0.0 | 3.17 Comm | 0.011514 | 0.011514 | 0.011514 | 0.0 | 1.97 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.09 Other | | 0.03747 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2699 ave 2699 max 2699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18092 ave 18092 max 18092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18092 Ave neighs/atom = 155.966 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28446 -380.9035 -380.9035 -208.07948 -2851.3612 -421.40262 2648.5254 -380.9035 0 28500 -381.11308 -381.11308 -200.67321 -250.47696 -69.947095 -281.59558 -381.11308 0 28600 -381.11469 -381.11469 9.046495 1.8272674 5.7908154 19.521402 -381.11469 0 28700 -381.11483 -381.11483 0.77446455 5.4793594 -1.804058 -1.3519078 -381.11483 0 28800 -381.11484 -381.11484 -0.019758366 0.17441731 -0.23698951 0.0032971035 -381.11484 0 28900 -381.11484 -381.11484 -0.0047550024 -0.0034418123 -0.006353499 -0.0044696958 -381.11484 0 29000 -381.11484 -381.11484 -5.3698098e-07 -6.779189e-07 -4.9182143e-07 -4.4120261e-07 -381.11484 0 29031 -381.11484 -381.11484 5.0742325e-07 4.5616164e-07 7.4175558e-07 3.2435253e-07 -381.11484 0 Loop time of 0.715974 on 1 procs for 585 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 = -380.903501529 -381.114835658 -381.114835658 Force two-norm initial, final = 5.06999 1.20154e-09 Force max component initial, final = 3.56896 9.25004e-10 Final line search alpha, max atom move = 1 9.25004e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63296 | 0.63296 | 0.63296 | 0.0 | 88.41 Neigh | 0.020817 | 0.020817 | 0.020817 | 0.0 | 2.91 Comm | 0.014188 | 0.014188 | 0.014188 | 0.0 | 1.98 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.09 Other | | 0.04722 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2730 ave 2730 max 2730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18308 ave 18308 max 18308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18308 Ave neighs/atom = 157.828 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29031 -380.63936 -380.63936 741.26357 -794.57301 -848.96668 3867.3304 -380.63936 0 29100 -380.81016 -380.81016 -83.783063 -51.812978 -155.9382 -43.598014 -380.81016 0 29200 -380.81244 -380.81244 -0.49140181 -1.7691743 0.63514811 -0.34017924 -380.81244 0 29300 -380.81262 -380.81262 -2.3677981 -3.9762289 -0.75856831 -2.368597 -380.81262 0 29400 -380.81262 -380.81262 0.023586341 0.4997369 -0.50876684 0.079788967 -380.81262 0 29500 -380.81262 -380.81262 0.11024404 0.053149811 0.15277729 0.12480502 -380.81262 0 29600 -380.81262 -380.81262 0.0041566646 0.0032971967 0.0096349931 -0.00046219594 -380.81262 0 29700 -380.81262 -380.81262 0.0018786928 0.0046965834 -0.00052736974 0.0014668647 -380.81262 0 29765 -380.81262 -380.81262 -0.00017854317 -6.230818e-07 -2.9652582e-05 -0.00050535385 -380.81262 0 Loop time of 0.887121 on 1 procs for 734 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 = -380.639355218 -380.812620306 -380.812620306 Force two-norm initial, final = 5.19876 6.32315e-07 Force max component initial, final = 4.82888 6.27393e-07 Final line search alpha, max atom move = 1 6.27393e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7788 | 0.7788 | 0.7788 | 0.0 | 87.79 Neigh | 0.031176 | 0.031176 | 0.031176 | 0.0 | 3.51 Comm | 0.017651 | 0.017651 | 0.017651 | 0.0 | 1.99 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.09 Other | | 0.05855 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 155.724 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29765 -380.27299 -380.27299 1325.7654 18.622183 -526.96842 4485.6426 -380.27299 0 29800 -380.42721 -380.42721 98.623965 179.03856 27.325976 89.507357 -380.42721 0 29900 -380.43255 -380.43255 -12.54283 -12.649211 -9.5710641 -15.408216 -380.43255 0 30000 -380.43263 -380.43263 0.13975263 -1.5742228 0.45490516 1.5385755 -380.43263 0 30100 -380.43263 -380.43263 0.04833926 0.17754345 0.21169434 -0.24422001 -380.43263 0 30200 -380.43263 -380.43263 -7.8853036e-05 -0.00014900526 4.8364278e-05 -0.00013591813 -380.43263 0 30203 -380.43263 -380.43263 -0.00014886881 -0.00019066862 -2.7061536e-05 -0.00022887626 -380.43263 0 Loop time of 0.52176 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.272993512 -380.432630173 -380.432630173 Force two-norm initial, final = 5.79955 5.00529e-07 Force max component initial, final = 5.60438 2.85173e-07 Final line search alpha, max atom move = 1 2.85173e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47366 | 0.47366 | 0.47366 | 0.0 | 90.78 Neigh | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.17 Comm | 0.010546 | 0.010546 | 0.010546 | 0.0 | 2.02 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.11 Other | | 0.036 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18136 ave 18136 max 18136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18136 Ave neighs/atom = 156.345 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30203 -379.78904 -379.78904 2129.7792 1559.269 74.404361 4755.6642 -379.78904 0 30300 -379.90156 -379.90156 21.461287 37.033416 13.949654 13.40079 -379.90156 0 30400 -379.90185 -379.90185 -4.4447171 0.96893356 0.37128221 -14.674367 -379.90185 0 30500 -379.90188 -379.90188 0.94888729 0.97428256 0.82984905 1.0425303 -379.90188 0 30600 -379.90188 -379.90188 -0.083268198 -0.061454264 -0.078425109 -0.10992522 -379.90188 0 30700 -379.90188 -379.90188 0.01349551 0.022652501 0.0043089977 0.013525031 -379.90188 0 30754 -379.90188 -379.90188 0.0010583863 0.0035851411 0.002292211 -0.0027021934 -379.90188 0 Loop time of 0.642484 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.789040882 -379.901876157 -379.901876157 Force two-norm initial, final = 6.3823 6.81271e-06 Force max component initial, final = 5.95449 4.49871e-06 Final line search alpha, max atom move = 1 4.49871e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58095 | 0.58095 | 0.58095 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015975 | 0.015975 | 0.015975 | 0.0 | 2.49 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.10 Other | | 0.04481 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2752 ave 2752 max 2752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18180 ave 18180 max 18180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18180 Ave neighs/atom = 156.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30754 -379.02447 -379.02447 3478.5964 4581.6329 1498.8724 4355.284 -379.02447 0 30800 -379.12336 -379.12336 86.265918 106.15232 86.689786 65.955643 -379.12336 0 30900 -379.12993 -379.12993 -7.4841954 -0.53022531 -6.0304678 -15.891893 -379.12993 0 31000 -379.14192 -379.14192 202.43307 261.61807 233.44926 112.23186 -379.14192 0 31100 -379.14711 -379.14711 15.934155 3.9032147 39.50086 4.3983918 -379.14711 0 31200 -379.14716 -379.14716 1.0725917 -1.1379095 1.5201411 2.8355436 -379.14716 0 31300 -379.14717 -379.14717 0.56820191 0.45517028 0.74422271 0.50521274 -379.14717 0 31400 -379.14717 -379.14717 0.00031559731 0.0013221192 5.5148277e-05 -0.00043047553 -379.14717 0 31500 -379.14717 -379.14717 6.8344468e-05 -0.00010166175 0.00014198382 0.00016471133 -379.14717 0 31520 -379.14717 -379.14717 1.186787e-07 6.477954e-07 -1.7799024e-06 1.4881431e-06 -379.14717 0 Loop time of 0.875627 on 1 procs for 766 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 = -379.024468882 -379.147165774 -379.147165774 Force two-norm initial, final = 8.22869 8.1532e-09 Force max component initial, final = 5.75738 2.25852e-09 Final line search alpha, max atom move = 1 2.25852e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78871 | 0.78871 | 0.78871 | 0.0 | 90.07 Neigh | 0.0090878 | 0.0090878 | 0.0090878 | 0.0 | 1.04 Comm | 0.017213 | 0.017213 | 0.017213 | 0.0 | 1.97 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.10 Other | | 0.05963 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18136 ave 18136 max 18136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18136 Ave neighs/atom = 156.345 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31520 -378.3699 -378.3699 3910.5207 5229.811 2523.7577 3977.9935 -378.3699 0 31600 -378.74132 -378.74132 502.76277 206.85855 1056.8384 244.59134 -378.74132 0 31700 -378.76803 -378.76803 3.1802033 5.3732231 -6.6506287 10.818016 -378.76803 0 31800 -378.76882 -378.76882 -1.9519571 11.343727 -8.7941313 -8.4054673 -378.76882 0 31900 -378.76886 -378.76886 1.4992117 0.7619219 5.0364924 -1.3007793 -378.76886 0 32000 -378.76886 -378.76886 0.17370642 -0.098952414 0.26829094 0.35178072 -378.76886 0 32100 -378.76886 -378.76886 0.10303394 0.078001281 0.10114665 0.12995389 -378.76886 0 32200 -378.76886 -378.76886 0.07606324 0.093987212 -0.0060875155 0.14029003 -378.76886 0 32300 -378.76886 -378.76886 0.00040416764 -0.0052382992 0.0060751991 0.00037560305 -378.76886 0 32400 -378.76886 -378.76886 1.8321415e-06 6.4231755e-07 4.6426911e-06 2.1141576e-07 -378.76886 0 32500 -378.76886 -378.76886 -2.8385121e-08 -8.132195e-08 -1.2647457e-08 8.8140438e-09 -378.76886 0 32600 -378.76886 -378.76886 8.2739954e-10 1.8157827e-09 3.0317173e-09 -2.3653013e-09 -378.76886 0 32620 -378.76886 -378.76886 2.0211918e-09 7.5802679e-09 -7.4334978e-09 5.9168053e-09 -378.76886 0 Loop time of 1.28771 on 1 procs for 1100 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.369899412 -378.768862335 -378.768862335 Force two-norm initial, final = 9.00527 1.56157e-11 Force max component initial, final = 6.63495 9.68571e-12 Final line search alpha, max atom move = 1 9.68571e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1384 | 1.1384 | 1.1384 | 0.0 | 88.41 Neigh | 0.035917 | 0.035917 | 0.035917 | 0.0 | 2.79 Comm | 0.026378 | 0.026378 | 0.026378 | 0.0 | 2.05 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.10 Other | | 0.0855 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18084 ave 18084 max 18084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18084 Ave neighs/atom = 155.897 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32620 -378.17484 -378.17484 2908.4786 3595.7601 2296.4081 2833.2675 -378.17484 0 32700 -378.32838 -378.32838 9.1064215 -9.5672257 94.245121 -57.358631 -378.32838 0 32800 -378.33439 -378.33439 5.4846303 2.8326406 8.173835 5.4474154 -378.33439 0 32900 -378.33473 -378.33473 -1.8848991 -0.079766171 0.90960163 -6.4845327 -378.33473 0 33000 -378.33473 -378.33473 0.13497818 0.14961619 0.041255274 0.21406308 -378.33473 0 33100 -378.33473 -378.33473 0.0086095471 0.0075783212 0.0091131369 0.0091371833 -378.33473 0 33200 -378.33473 -378.33473 -1.8058935e-05 -1.557562e-05 -2.0877776e-05 -1.772341e-05 -378.33473 0 33246 -378.33473 -378.33473 -2.9234322e-07 8.9504404e-07 -2.1537437e-07 -1.5566993e-06 -378.33473 0 Loop time of 0.723741 on 1 procs for 626 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 = -378.174839453 -378.33472737 -378.33472737 Force two-norm initial, final = 6.68146 3.07005e-09 Force max component initial, final = 4.60796 2.00395e-09 Final line search alpha, max atom move = 1 2.00395e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65824 | 0.65824 | 0.65824 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013575 | 0.013575 | 0.013575 | 0.0 | 1.88 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.10 Other | | 0.05105 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17896 ave 17896 max 17896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17896 Ave neighs/atom = 154.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33246 -377.56557 -377.56557 2817.6794 2444.9907 2779.3656 3228.6819 -377.56557 0 33300 -377.74369 -377.74369 -101.93613 -5.9759595 -128.02437 -171.80805 -377.74369 0 33400 -377.7519 -377.7519 37.049393 35.998333 17.303284 57.84656 -377.7519 0 33500 -377.75269 -377.75269 -0.11354186 -0.77491907 -0.035140243 0.46943372 -377.75269 0 33600 -377.75269 -377.75269 -0.22660164 -0.18175123 -0.30012707 -0.19792663 -377.75269 0 33700 -377.75269 -377.75269 -5.4332953e-05 -0.00034514463 -6.8864486e-06 0.00018903222 -377.75269 0 33730 -377.75269 -377.75269 -0.00042705003 -0.00060578797 -0.00076409021 8.8728098e-05 -377.75269 0 Loop time of 0.571476 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.565567004 -377.752685556 -377.752685556 Force two-norm initial, final = 6.51086 1.27196e-06 Force max component initial, final = 4.15988 9.87716e-07 Final line search alpha, max atom move = 1 9.87716e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52186 | 0.52186 | 0.52186 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010508 | 0.010508 | 0.010508 | 0.0 | 1.84 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.10 Other | | 0.03847 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17904 ave 17904 max 17904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17904 Ave neighs/atom = 154.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33730 -376.87976 -376.87976 2979.3061 2031.6668 3012.9079 3893.3436 -376.87976 0 33800 -377.08965 -377.08965 -13.07829 13.457078 -14.522544 -38.169403 -377.08965 0 33900 -377.09308 -377.09308 14.654255 -0.30452921 33.090021 11.177272 -377.09308 0 34000 -377.0937 -377.0937 -1.6898925 -0.18111457 -3.313453 -1.57511 -377.0937 0 34100 -377.09371 -377.09371 -0.21398246 -0.15139677 -0.26397028 -0.22658034 -377.09371 0 34200 -377.09371 -377.09371 2.6370644e-06 2.5462524e-05 9.2838018e-06 -2.6835133e-05 -377.09371 0 34214 -377.09371 -377.09371 5.6570846e-06 1.8725216e-05 9.2143751e-06 -1.0968338e-05 -377.09371 0 Loop time of 0.548066 on 1 procs for 484 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 = -376.879761679 -377.093713619 -377.093713619 Force two-norm initial, final = 7.1299 4.10631e-08 Force max component initial, final = 5.0392 2.43488e-08 Final line search alpha, max atom move = 1 2.43488e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49791 | 0.49791 | 0.49791 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010642 | 0.010642 | 0.010642 | 0.0 | 1.94 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.10 Other | | 0.03884 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2730 ave 2730 max 2730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17844 ave 17844 max 17844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17844 Ave neighs/atom = 153.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34214 -376.32377 -376.32377 2839.855 1752.8347 2745.7593 4020.9709 -376.32377 0 34300 -376.52438 -376.52438 11.24318 -116.19912 86.09441 63.834251 -376.52438 0 34400 -376.52818 -376.52818 31.882956 31.690069 16.749364 47.209436 -376.52818 0 34500 -376.53032 -376.53032 0.19516058 0.65968234 0.35261573 -0.42681635 -376.53032 0 34600 -376.53032 -376.53032 -0.24723244 -0.15217225 -0.32329052 -0.26623454 -376.53032 0 34700 -376.53032 -376.53032 -0.0007972534 0.0013970987 -0.0041025161 0.00031365715 -376.53032 0 34800 -376.53032 -376.53032 0.0007439761 0.00039079166 0.0009438598 0.00089727684 -376.53032 0 34884 -376.53032 -376.53032 4.4802319e-05 5.1044763e-05 5.8490362e-05 2.487183e-05 -376.53032 0 Loop time of 0.749776 on 1 procs for 670 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 = -376.323771692 -376.530319956 -376.530319956 Force two-norm initial, final = 6.99909 1.07774e-07 Force max component initial, final = 5.23123 7.65024e-08 Final line search alpha, max atom move = 1 7.65024e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67508 | 0.67508 | 0.67508 | 0.0 | 90.04 Neigh | 0.0073857 | 0.0073857 | 0.0073857 | 0.0 | 0.99 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 2.00 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.10 Other | | 0.05147 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2699 ave 2699 max 2699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17672 ave 17672 max 17672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17672 Ave neighs/atom = 152.345 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34884 -375.93266 -375.93266 2006.7155 738.46685 1888.0916 3393.5879 -375.93266 0 34900 -376.05242 -376.05242 175.43555 294.86236 -249.26154 480.70583 -376.05242 0 35000 -376.0781 -376.0781 -13.880664 -17.074728 -1.8987165 -22.668549 -376.0781 0 35100 -376.08007 -376.08007 8.3344984 7.9483248 9.1138291 7.9413414 -376.08007 0 35200 -376.08014 -376.08014 -0.43315025 -1.5541166 -2.768602 3.0232678 -376.08014 0 35300 -376.08014 -376.08014 0.22501445 0.16637064 0.44480049 0.063872208 -376.08014 0 35400 -376.08014 -376.08014 0.069560618 -0.10501089 0.18686968 0.12682307 -376.08014 0 35500 -376.08014 -376.08014 0.092878474 0.11294733 0.078869583 0.08681851 -376.08014 0 35600 -376.08014 -376.08014 -0.055674782 -0.059874618 -0.090011316 -0.017138413 -376.08014 0 35650 -376.08014 -376.08014 -0.0017799793 -0.0014049895 -0.0016043296 -0.0023306187 -376.08014 0 Loop time of 0.91504 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.932663136 -376.080140277 -376.080140277 Force two-norm initial, final = 5.44822 4.24883e-06 Force max component initial, final = 4.43843 3.0449e-06 Final line search alpha, max atom move = 1 3.0449e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79122 | 0.79122 | 0.79122 | 0.0 | 86.47 Neigh | 0.0352 | 0.0352 | 0.0352 | 0.0 | 3.85 Comm | 0.018956 | 0.018956 | 0.018956 | 0.0 | 2.07 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.10 Other | | 0.06863 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 67 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35650 -375.64217 -375.64217 1549.2668 622.32305 1330.5403 2694.9369 -375.64217 0 35700 -375.7394 -375.7394 34.283429 14.7418 52.482179 35.626307 -375.7394 0 35800 -375.7439 -375.7439 -3.9712999 -8.1084839 -2.2934208 -1.511995 -375.7439 0 35900 -375.74404 -375.74404 -2.0506984 -0.12288079 0.27067064 -6.2998851 -375.74404 0 36000 -375.74405 -375.74405 -0.0033137073 -0.046314298 -0.022280227 0.058653402 -375.74405 0 36100 -375.74405 -375.74405 -1.8246002e-05 -9.5831038e-06 -3.378531e-05 -1.1369593e-05 -375.74405 0 36149 -375.74405 -375.74405 -2.8293315e-06 -2.5982089e-06 -3.45781e-06 -2.4319756e-06 -375.74405 0 Loop time of 0.554026 on 1 procs for 499 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 = -375.642169389 -375.744050647 -375.744050647 Force two-norm initial, final = 4.30305 6.64949e-09 Force max component initial, final = 3.53876 4.55828e-09 Final line search alpha, max atom move = 1 4.55828e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50517 | 0.50517 | 0.50517 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010441 | 0.010441 | 0.010441 | 0.0 | 1.88 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.19 Other | | 0.03727 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2730 ave 2730 max 2730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17664 ave 17664 max 17664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17664 Ave neighs/atom = 152.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36149 -375.46921 -375.46921 999.44905 411.63531 840.29093 1746.4209 -375.46921 0 36200 -375.54201 -375.54201 167.39304 110.91467 -67.706568 458.97102 -375.54201 0 36300 -375.54361 -375.54361 5.5006096 6.3137836 6.2469074 3.9411378 -375.54361 0 36400 -375.54362 -375.54362 -0.057197144 0.38935433 0.19741331 -0.75835908 -375.54362 0 36500 -375.54362 -375.54362 0.086658661 0.097615594 0.16283614 -0.00047574976 -375.54362 0 36600 -375.54362 -375.54362 0.0011333182 -0.0050064268 0.0088961698 -0.00048978845 -375.54362 0 36700 -375.54362 -375.54362 -3.5632704e-06 -8.39244e-05 6.281356e-05 1.0421029e-05 -375.54362 0 36759 -375.54362 -375.54362 -1.485045e-05 -8.2155188e-06 -2.561514e-05 -1.072069e-05 -375.54362 0 Loop time of 0.702593 on 1 procs for 610 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 = -375.469207868 -375.543619751 -375.543619751 Force two-norm initial, final = 2.90072 3.89216e-08 Force max component initial, final = 2.3002 3.38662e-08 Final line search alpha, max atom move = 1 3.38662e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6387 | 0.6387 | 0.6387 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014384 | 0.014384 | 0.014384 | 0.0 | 2.05 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.10 Other | | 0.04869 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36759 -375.42719 -375.42719 -37.911843 -887.48692 426.17116 347.58023 -375.42719 0 36800 -375.4774 -375.4774 -3.1578297 -21.074823 12.21147 -0.61013583 -375.4774 0 36900 -375.47792 -375.47792 3.9422069 3.5325692 4.4926281 3.8014235 -375.47792 0 37000 -375.47801 -375.47801 -0.73427761 -1.8805801 -0.81054287 0.4882901 -375.47801 0 37100 -375.47801 -375.47801 0.17378654 0.19284574 0.46621795 -0.13770407 -375.47801 0 37200 -375.47801 -375.47801 0.0060528177 -0.023867588 0.040547103 0.0014789381 -375.47801 0 37300 -375.47801 -375.47801 0.00044095926 -0.0013030133 -0.0011169152 0.0037428062 -375.47801 0 37307 -375.47801 -375.47801 0.0020751572 -0.00087426004 0.0068771582 0.0002225736 -375.47801 0 Loop time of 0.627059 on 1 procs for 548 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 = -375.427185022 -375.478010483 -375.478010483 Force two-norm initial, final = 1.71395 9.24061e-06 Force max component initial, final = 1.17198 9.06798e-06 Final line search alpha, max atom move = 1 9.06798e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57061 | 0.57061 | 0.57061 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01226 | 0.01226 | 0.01226 | 0.0 | 1.96 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.10 Other | | 0.04341 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2716 ave 2716 max 2716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37307 -375.47798 -375.47798 -257.06297 -509.48277 179.13802 -440.84417 -375.47798 0 37400 -375.59089 -375.59089 -94.184951 214.06233 1287.5875 -1784.2046 -375.59089 0 37500 -375.83205 -375.83205 267.65057 327.01662 526.46315 -50.528048 -375.83205 0 37600 -375.86519 -375.86519 17.392286 -9.7912955 24.653547 37.314608 -375.86519 0 37700 -375.86555 -375.86555 -2.2285991 -1.8591314 -4.5530957 -0.27357025 -375.86555 0 37800 -375.86555 -375.86555 0.18180918 0.45187899 -0.24615233 0.33970087 -375.86555 0 37900 -375.86555 -375.86555 0.10278812 0.033084982 0.28944671 -0.014167342 -375.86555 0 38000 -375.86555 -375.86555 0.23954629 0.29184673 0.10638246 0.32040968 -375.86555 0 38100 -375.86555 -375.86555 4.989676e-05 0.00098211446 -0.0010126468 0.00018022265 -375.86555 0 38112 -375.86555 -375.86555 -0.0039355839 -0.0053141734 -0.0051353725 -0.0013572057 -375.86555 0 Loop time of 0.955871 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.47798038 -375.865547319 -375.865547319 Force two-norm initial, final = 1.27457 9.84258e-06 Force max component initial, final = 0.671887 6.87983e-06 Final line search alpha, max atom move = 1 6.87983e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86536 | 0.86536 | 0.86536 | 0.0 | 90.53 Neigh | 0.0068324 | 0.0068324 | 0.0068324 | 0.0 | 0.71 Comm | 0.018139 | 0.018139 | 0.018139 | 0.0 | 1.90 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.06447 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2716 ave 2716 max 2716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17960 ave 17960 max 17960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17960 Ave neighs/atom = 154.828 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38112 -376.24668 -376.24668 -1207.6213 -626.58262 -105.91484 -2890.3663 -376.24668 0 38200 -376.37032 -376.37032 3.8796121 79.661841 -40.227491 -27.795515 -376.37032 0 38300 -376.37083 -376.37083 3.5247159 5.2431275 6.5201449 -1.1891245 -376.37083 0 38400 -376.3709 -376.3709 1.1694831 0.56909559 1.5930482 1.3463055 -376.3709 0 38500 -376.37091 -376.37091 0.40968953 0.27533349 0.47390726 0.47982786 -376.37091 0 38546 -376.37091 -376.37091 0.0022131626 -0.0032152529 0.00041394969 0.009440791 -376.37091 0 Loop time of 0.505334 on 1 procs for 434 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 = -376.24668264 -376.370905394 -376.370905394 Force two-norm initial, final = 4.04495 1.34294e-05 Force max component initial, final = 3.76525 1.23059e-05 Final line search alpha, max atom move = 1 1.23059e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46017 | 0.46017 | 0.46017 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096037 | 0.0096037 | 0.0096037 | 0.0 | 1.90 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.11 Other | | 0.03494 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2699 ave 2699 max 2699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17828 ave 17828 max 17828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17828 Ave neighs/atom = 153.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38546 -376.83094 -376.83094 -1801.5001 -1399.5983 -329.61272 -3675.2892 -376.83094 0 38600 -376.97488 -376.97488 65.896854 -6.064849 -129.86399 333.6194 -376.97488 0 38700 -376.98836 -376.98836 -23.952481 -22.687511 -87.825629 38.655698 -376.98836 0 38800 -376.98911 -376.98911 -4.3961644 12.439282 -20.601993 -5.0257821 -376.98911 0 38900 -376.98915 -376.98915 -0.19109781 -0.18511895 -0.21269733 -0.17547715 -376.98915 0 39000 -376.98915 -376.98915 0.00020308443 0.00013933661 -0.00048252335 0.00095244002 -376.98915 0 39003 -376.98915 -376.98915 1.89074e-05 -0.00071148185 7.9795878e-05 0.00068840817 -376.98915 0 Loop time of 0.560507 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.830936685 -376.989151631 -376.989151631 Force two-norm initial, final = 5.25796 1.36139e-06 Force max component initial, final = 4.77059 9.18967e-07 Final line search alpha, max atom move = 1 9.18967e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48178 | 0.48178 | 0.48178 | 0.0 | 85.95 Neigh | 0.029175 | 0.029175 | 0.029175 | 0.0 | 5.21 Comm | 0.011467 | 0.011467 | 0.011467 | 0.0 | 2.05 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.09 Other | | 0.03748 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2700 ave 2700 max 2700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39003 -377.49659 -377.49659 -1816.0293 -1297.1336 -481.4873 -3669.4669 -377.49659 0 39100 -377.66106 -377.66106 136.42363 95.786698 53.916163 259.56802 -377.66106 0 39200 -377.66332 -377.66332 12.500716 5.9215817 12.002652 19.577914 -377.66332 0 39300 -377.66332 -377.66332 -0.30926243 -0.72043218 0.027537982 -0.2348931 -377.66332 0 39400 -377.66332 -377.66332 -0.00058824871 -0.0054178999 0.01169903 -0.0080458761 -377.66332 0 39500 -377.66332 -377.66332 -1.8462443e-07 -2.9982245e-06 5.8687846e-06 -3.4244334e-06 -377.66332 0 39600 -377.66332 -377.66332 -2.9977587e-09 -2.2200093e-09 -3.0240385e-09 -3.7492282e-09 -377.66332 0 39622 -377.66332 -377.66332 -1.4973366e-08 -2.5330779e-08 -2.1659575e-08 2.0702553e-09 -377.66332 0 Loop time of 0.711315 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.496586921 -377.663322029 -377.663322029 Force two-norm initial, final = 5.19122 4.31425e-11 Force max component initial, final = 4.73874 3.25315e-11 Final line search alpha, max atom move = 1 3.25315e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64528 | 0.64528 | 0.64528 | 0.0 | 90.72 Neigh | 0.0042973 | 0.0042973 | 0.0042973 | 0.0 | 0.60 Comm | 0.013342 | 0.013342 | 0.013342 | 0.0 | 1.88 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.10 Other | | 0.04757 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2700 ave 2700 max 2700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39622 -378.09863 -378.09863 -1758.3085 -1723.1454 -440.46592 -3111.3141 -378.09863 0 39700 -378.2701 -378.2701 127.10534 218.38773 75.845221 87.083083 -378.2701 0 39800 -378.28812 -378.28812 -22.377603 -26.999145 -25.901398 -14.232265 -378.28812 0 39900 -378.28824 -378.28824 -0.58513679 -0.47095717 0.097551282 -1.3820045 -378.28824 0 40000 -378.28824 -378.28824 1.3755195 1.2585688 0.111531 2.7564585 -378.28824 0 40100 -378.28824 -378.28824 0.012933131 -0.014013223 0.041022863 0.011789752 -378.28824 0 40200 -378.28824 -378.28824 1.6630199e-05 -2.4934103e-05 0.00021490962 -0.00014008492 -378.28824 0 40300 -378.28824 -378.28824 -4.8828522e-06 -5.9175455e-06 1.4315589e-05 -2.30466e-05 -378.28824 0 40400 -378.28824 -378.28824 -9.9525353e-08 2.0631467e-08 -1.0848451e-07 -2.1072302e-07 -378.28824 0 40500 -378.28824 -378.28824 -4.896738e-10 6.7651764e-11 -2.1898011e-09 6.5312796e-10 -378.28824 0 40513 -378.28824 -378.28824 1.483741e-09 5.5537733e-10 3.0050584e-09 8.907872e-10 -378.28824 0 Loop time of 1.01599 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.098627258 -378.288238108 -378.288238108 Force two-norm initial, final = 4.70805 4.49901e-12 Force max component initial, final = 3.9991 3.83536e-12 Final line search alpha, max atom move = 1 3.83536e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90612 | 0.90612 | 0.90612 | 0.0 | 89.19 Neigh | 0.019122 | 0.019122 | 0.019122 | 0.0 | 1.88 Comm | 0.019654 | 0.019654 | 0.019654 | 0.0 | 1.93 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.10 Other | | 0.06992 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18236 ave 18236 max 18236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18236 Ave neighs/atom = 157.207 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40513 -378.70989 -378.70989 -2189.5823 -2943.4728 -658.18649 -2967.0877 -378.70989 0 40600 -380.56648 -380.56648 863.52677 984.73602 1086.0756 519.76867 -380.56648 0 40700 -380.93167 -380.93167 -34.792908 -271.57408 37.019298 130.17606 -380.93167 0 40800 -380.939 -380.939 81.58183 21.12079 99.032856 124.59184 -380.939 0 40900 -380.93961 -380.93961 20.342742 43.498155 25.157708 -7.6276379 -380.93961 0 41000 -380.93962 -380.93962 -2.0968524 -1.8241654 -0.20795688 -4.2584349 -380.93962 0 41100 -380.93963 -380.93963 1.0602416 0.92288305 -0.59450865 2.8523503 -380.93963 0 41200 -380.93963 -380.93963 0.82011675 2.0941172 0.4056065 -0.039373476 -380.93963 0 41300 -380.93963 -380.93963 0.00040279346 -0.0022557088 0.015101171 -0.011637081 -380.93963 0 41400 -380.93963 -380.93963 0.0082683791 0.00013167087 0.015596139 0.0090773272 -380.93963 0 41401 -380.93963 -380.93963 -0.00078530892 -0.004311032 -0.0043322937 0.006287399 -380.93963 0 Loop time of 1.09058 on 1 procs for 888 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 = -378.709890825 -380.939629204 -380.939629204 Force two-norm initial, final = 5.46738 1.1701e-05 Force max component initial, final = 3.78675 8.10145e-06 Final line search alpha, max atom move = 1 8.10145e-06 Iterations, force evaluations = 888 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94158 | 0.94158 | 0.94158 | 0.0 | 86.34 Neigh | 0.051819 | 0.051819 | 0.051819 | 0.0 | 4.75 Comm | 0.02217 | 0.02217 | 0.02217 | 0.0 | 2.03 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.09 Other | | 0.07381 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18188 ave 18188 max 18188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18188 Ave neighs/atom = 156.793 Neighbor list builds = 91 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41401 -381.57881 -381.57881 -2485.027 -5453.1919 -499.94089 -1501.9482 -381.57881 0 41500 -381.74928 -381.74928 84.00529 62.901523 49.331273 139.78307 -381.74928 0 41600 -381.75171 -381.75171 1.0990861 3.9044747 -2.8679553 2.2607389 -381.75171 0 41700 -381.75173 -381.75173 5.2853538 5.9448825 6.4491937 3.4619853 -381.75173 0 41800 -381.75174 -381.75174 -0.13295205 0.85941177 -0.93912431 -0.31914362 -381.75174 0 41900 -381.75174 -381.75174 -0.33280245 -0.17879031 -0.3973703 -0.42224674 -381.75174 0 42000 -381.75174 -381.75174 -0.012503998 -0.023034227 -0.05443988 0.039962112 -381.75174 0 42100 -381.75174 -381.75174 0.056409962 0.059901198 0.0544257 0.054902989 -381.75174 0 42200 -381.75174 -381.75174 -7.4991969e-05 -7.8138638e-05 -8.3891301e-05 -6.2945967e-05 -381.75174 0 42300 -381.75174 -381.75174 1.6395948e-08 -1.6071594e-08 2.4079834e-08 4.1179603e-08 -381.75174 0 42343 -381.75174 -381.75174 -4.1288306e-09 -1.4321756e-08 7.7507101e-10 1.1601928e-09 -381.75174 0 Loop time of 1.10759 on 1 procs for 942 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 = -381.578811279 -381.751735874 -381.751735874 Force two-norm initial, final = 7.15228 1.82384e-11 Force max component initial, final = 6.81202 1.79517e-11 Final line search alpha, max atom move = 1 1.79517e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020606 | 0.020606 | 0.020606 | 0.0 | 1.86 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.10 Other | | 0.07549 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18332 ave 18332 max 18332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18332 Ave neighs/atom = 158.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42343 -382.23009 -382.23009 -1653.7511 -3387.556 -516.39967 -1057.2976 -382.23009 0 42400 -382.32493 -382.32493 26.584919 -85.059334 124.94574 39.868355 -382.32493 0 42500 -382.32756 -382.32756 3.3060582 2.6738577 8.8379273 -1.5936104 -382.32756 0 42600 -382.32765 -382.32765 -4.4002154 -6.1015924 3.8609529 -10.960007 -382.32765 0 42700 -382.32767 -382.32767 6.0791156 3.932842 11.173452 3.1310531 -382.32767 0 42800 -382.32767 -382.32767 1.7169305 0.79732737 2.5392349 1.8142293 -382.32767 0 42900 -382.32767 -382.32767 -0.04802531 -0.096443692 -0.0050050047 -0.042627233 -382.32767 0 43000 -382.32767 -382.32767 0.0039798048 -0.093987612 0.096335296 0.0095917311 -382.32767 0 43100 -382.32767 -382.32767 0.011768154 0.011656607 0.012450547 0.011197308 -382.32767 0 43200 -382.32767 -382.32767 -9.3292733e-08 -6.6640067e-07 9.2557651e-07 -5.3905404e-07 -382.32767 0 43274 -382.32767 -382.32767 1.1316308e-07 1.2055498e-07 5.284103e-08 1.6609321e-07 -382.32767 0 Loop time of 1.10823 on 1 procs for 931 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 = -382.230085581 -382.327671019 -382.327671019 Force two-norm initial, final = 4.50646 2.7559e-10 Force max component initial, final = 4.20702 2.05539e-10 Final line search alpha, max atom move = 1 2.05539e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0031 | 1.0031 | 1.0031 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 1.90 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.10 Other | | 0.08276 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18444 ave 18444 max 18444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18444 Ave neighs/atom = 159 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43274 -382.29922 -382.29922 145.95891 -25.487679 79.139051 384.22535 -382.29922 0 43300 -382.30111 -382.30111 -5.1191299 -100.57487 8.7839979 76.433482 -382.30111 0 43400 -382.30181 -382.30181 14.4519 4.4598023 17.309394 21.586504 -382.30181 0 43500 -382.30183 -382.30183 -0.17293509 0.17634281 -0.63729382 -0.057854265 -382.30183 0 43600 -382.30183 -382.30183 -0.1227218 -0.52410667 -0.093448714 0.24938999 -382.30183 0 43700 -382.30183 -382.30183 0.0019355298 0.004215445 -9.8716322e-05 0.0016898608 -382.30183 0 43800 -382.30183 -382.30183 7.8755431e-05 0.00035219694 0.000457566 -0.00057349665 -382.30183 0 43889 -382.30183 -382.30183 -2.5065831e-05 -1.5514755e-05 -3.6168038e-05 -2.3514701e-05 -382.30183 0 Loop time of 0.712814 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.299215418 -382.301828008 -382.301828008 Force two-norm initial, final = 0.499474 5.69076e-08 Force max component initial, final = 0.474303 4.46899e-08 Final line search alpha, max atom move = 1 4.46899e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65179 | 0.65179 | 0.65179 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012841 | 0.012841 | 0.012841 | 0.0 | 1.80 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.10 Other | | 0.04737 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18480 ave 18480 max 18480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18480 Ave neighs/atom = 159.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43889 -382.69797 -382.69797 -1497.1479 -1869.8994 -1140.0909 -1481.4535 -382.69797 0 43900 -382.77332 -382.77332 1060.361 -298.37484 2143.6389 1335.8189 -382.77332 0 44000 -382.82401 -382.82401 62.682102 92.539686 12.987217 82.519404 -382.82401 0 44100 -382.82503 -382.82503 -7.1026333 14.05026 -49.364859 14.006699 -382.82503 0 44200 -382.82516 -382.82516 -3.5359175 -0.20711692 -3.6730178 -6.7276179 -382.82516 0 44300 -382.82518 -382.82518 -0.27400509 -0.53119304 -0.27311376 -0.017708482 -382.82518 0 44400 -382.82518 -382.82518 -0.088327485 -0.047028068 -0.04572114 -0.17223325 -382.82518 0 44500 -382.82518 -382.82518 -0.06452012 -0.052142492 -0.17449331 0.033075439 -382.82518 0 44573 -382.82518 -382.82518 0.019929397 0.016197706 0.046364497 -0.0027740116 -382.82518 0 Loop time of 0.826469 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.697969412 -382.825182864 -382.825182864 Force two-norm initial, final = 3.35116 6.74436e-05 Force max component initial, final = 2.3097 5.68639e-05 Final line search alpha, max atom move = 1 5.68639e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73052 | 0.73052 | 0.73052 | 0.0 | 88.39 Neigh | 0.025637 | 0.025637 | 0.025637 | 0.0 | 3.10 Comm | 0.015961 | 0.015961 | 0.015961 | 0.0 | 1.93 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.10 Other | | 0.05341 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18292 ave 18292 max 18292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18292 Ave neighs/atom = 157.69 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44573 -383.19097 -383.19097 -1513.7572 -1057.6112 -1539.3758 -1944.2847 -383.19097 0 44600 -383.36012 -383.36012 -255.90175 -598.96415 243.63298 -412.37409 -383.36012 0 44700 -383.41703 -383.41703 -46.369103 30.614328 19.969319 -189.69096 -383.41703 0 44800 -383.41887 -383.41887 8.1018846 9.1560894 7.181879 7.9676853 -383.41887 0 44900 -383.41889 -383.41889 0.29953935 0.099961203 0.15401098 0.64464587 -383.41889 0 45000 -383.41889 -383.41889 -0.042178998 -0.068125026 0.020040674 -0.078452642 -383.41889 0 45055 -383.41889 -383.41889 0.0023050907 -0.0008531444 0.0022193594 0.0055490572 -383.41889 0 Loop time of 0.599145 on 1 procs for 482 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 = -383.190971676 -383.4188868 -383.4188868 Force two-norm initial, final = 3.43901 1.56817e-05 Force max component initial, final = 2.38791 6.84993e-06 Final line search alpha, max atom move = 1 6.84993e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52565 | 0.52565 | 0.52565 | 0.0 | 87.73 Neigh | 0.022105 | 0.022105 | 0.022105 | 0.0 | 3.69 Comm | 0.011514 | 0.011514 | 0.011514 | 0.0 | 1.92 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.09 Other | | 0.03925 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2627 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18328 ave 18328 max 18328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18328 Ave neighs/atom = 158 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45055 -383.81149 -383.81149 -2327.9094 -1530.3314 -1933.3462 -3520.0507 -383.81149 0 45100 -384.20947 -384.20947 -104.58441 -105.08168 -220.07253 11.40097 -384.20947 0 45200 -384.24593 -384.24593 -18.370075 -27.173561 -3.8434777 -24.093187 -384.24593 0 45300 -384.24678 -384.24678 -20.915304 -20.606612 -23.95183 -18.18747 -384.24678 0 45400 -384.24679 -384.24679 -1.0641042 -0.31089991 -2.6610931 -0.22031955 -384.24679 0 45500 -384.24679 -384.24679 -0.022856535 -0.015971154 -0.00494918 -0.04764927 -384.24679 0 45600 -384.24679 -384.24679 -3.1618316e-06 6.2706591e-07 -1.1222423e-06 -8.9903184e-06 -384.24679 0 45700 -384.24679 -384.24679 -2.5390863e-08 6.2736537e-10 -4.001723e-07 3.2337234e-07 -384.24679 0 45745 -384.24679 -384.24679 4.3006129e-10 -2.3566638e-10 1.2432312e-10 1.4015271e-09 -384.24679 0 Loop time of 0.832773 on 1 procs for 690 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 = -383.811485799 -384.246788125 -384.246788125 Force two-norm initial, final = 5.40376 4.31052e-12 Force max component initial, final = 4.30015 1.72255e-12 Final line search alpha, max atom move = 1 1.72255e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76329 | 0.76329 | 0.76329 | 0.0 | 91.66 Neigh | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.04 Comm | 0.014725 | 0.014725 | 0.014725 | 0.0 | 1.77 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.05347 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18972 ave 18972 max 18972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18972 Ave neighs/atom = 163.552 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45745 -384.70543 -384.70543 -1541.0093 -1172.0117 -1203.8529 -2247.1632 -384.70543 0 45800 -384.94433 -384.94433 -109.69654 -39.13926 -120.07326 -169.8771 -384.94433 0 45900 -384.94506 -384.94506 -4.4122792 -6.2405913 0.094547371 -7.0907936 -384.94506 0 46000 -384.94507 -384.94507 0.23957361 0.10842424 0.87731431 -0.26701772 -384.94507 0 46100 -384.94507 -384.94507 0.0045783628 0.015209804 -0.022327785 0.020853069 -384.94507 0 46200 -384.94507 -384.94507 0.00072079332 0.0042251951 -0.0055710057 0.0035081906 -384.94507 0 46300 -384.94507 -384.94507 0.0001403197 0.00020611689 -0.00010213858 0.00031698078 -384.94507 0 46346 -384.94507 -384.94507 1.2639394e-05 3.0475969e-05 -8.3238688e-05 9.0680901e-05 -384.94507 0 Loop time of 0.713564 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.705430843 -384.945066918 -384.945066918 Force two-norm initial, final = 3.66586 2.48007e-07 Force max component initial, final = 2.72817 1.09946e-07 Final line search alpha, max atom move = 1 1.09946e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65198 | 0.65198 | 0.65198 | 0.0 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012693 | 0.012693 | 0.012693 | 0.0 | 1.78 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.09 Other | | 0.04811 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18860 ave 18860 max 18860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18860 Ave neighs/atom = 162.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46346 -385.01524 -385.01524 -21.984675 253.02262 380.69959 -699.67623 -385.01524 0 46400 -385.16767 -385.16767 -79.16213 -147.48691 -70.669279 -19.330204 -385.16767 0 46500 -385.16869 -385.16869 0.77214033 1.5702071 -0.078166569 0.82438048 -385.16869 0 46600 -385.16869 -385.16869 0.021006669 0.01107828 0.035561067 0.016380661 -385.16869 0 46700 -385.16869 -385.16869 -6.2192195e-05 -0.00036228698 -6.405792e-05 0.00023976832 -385.16869 0 46800 -385.16869 -385.16869 -7.3810333e-08 -2.411266e-08 -7.8805119e-08 -1.1851322e-07 -385.16869 0 46900 -385.16869 -385.16869 -4.3303341e-09 -2.7039512e-09 -5.1920961e-09 -5.0949551e-09 -385.16869 0 46922 -385.16869 -385.16869 7.0058827e-09 5.6345399e-09 5.0605849e-09 1.0322523e-08 -385.16869 0 Loop time of 0.682745 on 1 procs for 576 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 = -385.015237332 -385.168690368 -385.168690368 Force two-norm initial, final = 1.54989 1.55493e-11 Force max component initial, final = 0.846691 1.247e-11 Final line search alpha, max atom move = 1 1.247e-11 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62468 | 0.62468 | 0.62468 | 0.0 | 91.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014152 | 0.014152 | 0.014152 | 0.0 | 2.07 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.09 Other | | 0.04317 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18880 ave 18880 max 18880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18880 Ave neighs/atom = 162.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46922 -384.5997 -384.5997 2005.3946 1922.9372 2530.213 1563.0337 -384.5997 0 47000 -384.79153 -384.79153 15.544118 2.9979696 -18.570046 62.20443 -384.79153 0 47100 -384.7934 -384.7934 4.7149596 -9.6916959 17.710703 6.1258719 -384.7934 0 47200 -384.79343 -384.79343 -0.11773762 0.15468756 -0.044955667 -0.46294477 -384.79343 0 47300 -384.79343 -384.79343 -0.042012875 -0.12624931 0.12506471 -0.12485403 -384.79343 0 47400 -384.79343 -384.79343 -0.02449337 -0.022677589 -0.0092186512 -0.04158387 -384.79343 0 47500 -384.79343 -384.79343 -0.011198217 -0.012557779 -0.010082189 -0.010954683 -384.79343 0 47522 -384.79343 -384.79343 -0.0010885524 -0.0016153379 -0.00039993091 -0.0012503884 -384.79343 0 Loop time of 0.738025 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.5997048 -384.793425488 -384.793425488 Force two-norm initial, final = 4.47823 4.80668e-06 Force max component initial, final = 3.05878 1.96005e-06 Final line search alpha, max atom move = 1 1.96005e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67037 | 0.67037 | 0.67037 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 1.74 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.10 Other | | 0.05394 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18880 ave 18880 max 18880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18880 Ave neighs/atom = 162.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47522 -383.58241 -383.58241 3674.7681 3255.1823 4226.9056 3542.2163 -383.58241 0 47600 -383.89605 -383.89605 -8.7920958 -12.490624 -12.924733 -0.96093065 -383.89605 0 47700 -383.89644 -383.89644 -6.0523533 24.630368 -25.774516 -17.012912 -383.89644 0 47800 -383.89646 -383.89646 0.47802174 0.78871356 0.55559347 0.089758195 -383.89646 0 47900 -383.89646 -383.89646 0.0006437635 0.00083846793 0.00035527131 0.00073755125 -383.89646 0 47984 -383.89646 -383.89646 8.1034177e-08 -5.3511205e-06 8.3716572e-07 4.7570573e-06 -383.89646 0 Loop time of 0.546741 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.582414724 -383.896458727 -383.896458727 Force two-norm initial, final = 7.95997 1.31051e-08 Force max component initial, final = 5.11793 6.51335e-09 Final line search alpha, max atom move = 1 6.51335e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50019 | 0.50019 | 0.50019 | 0.0 | 91.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097797 | 0.0097797 | 0.0097797 | 0.0 | 1.79 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.09 Other | | 0.03621 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18820 ave 18820 max 18820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18820 Ave neighs/atom = 162.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47984 -382.32315 -382.32315 4904.4949 5019.796 4464.5579 5229.131 -382.32315 0 48000 -382.66177 -382.66177 -102.98124 -287.65471 12.292529 -33.581526 -382.66177 0 48100 -382.69344 -382.69344 -77.825731 -2.0956425 -100.01457 -131.36698 -382.69344 0 48200 -382.69404 -382.69404 0.19298796 -0.18642343 -2.9298877 3.695275 -382.69404 0 48300 -382.69405 -382.69405 1.0234198 -0.18498048 1.4149466 1.8402933 -382.69405 0 48400 -382.69405 -382.69405 0.032371595 -0.00092977619 0.049982996 0.048061566 -382.69405 0 48500 -382.69405 -382.69405 0.00018964098 0.00017461241 0.00025079967 0.00014351085 -382.69405 0 48543 -382.69405 -382.69405 1.3244371e-06 9.9421866e-06 -2.4552286e-05 1.8583411e-05 -382.69405 0 Loop time of 0.668804 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.32314578 -382.694050846 -382.694050846 Force two-norm initial, final = 10.5674 4.05273e-08 Force max component initial, final = 6.35267 3.00717e-08 Final line search alpha, max atom move = 1 3.00717e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61059 | 0.61059 | 0.61059 | 0.0 | 91.30 Neigh | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.08 Comm | 0.012295 | 0.012295 | 0.012295 | 0.0 | 1.84 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.09 Other | | 0.04464 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18372 ave 18372 max 18372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18372 Ave neighs/atom = 158.379 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48543 -380.89075 -380.89075 6139.7388 9107.7559 3691.924 5619.5365 -380.89075 0 48600 -381.24507 -381.24507 -137.59116 -351.36228 68.805166 -130.21636 -381.24507 0 48700 -381.24874 -381.24874 9.0631968 4.3559174 21.813849 1.0198243 -381.24874 0 48800 -381.24879 -381.24879 -0.42027112 -1.7920918 0.3214487 0.2098298 -381.24879 0 48894 -381.24879 -381.24879 -0.010615356 -0.0069977599 -0.014609082 -0.010239227 -381.24879 0 Loop time of 0.406584 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.890754499 -381.248786186 -381.248786186 Force two-norm initial, final = 13.996 2.72604e-05 Force max component initial, final = 11.1302 1.80874e-05 Final line search alpha, max atom move = 1 1.80874e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37188 | 0.37188 | 0.37188 | 0.0 | 91.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074744 | 0.0074744 | 0.0074744 | 0.0 | 1.84 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.10 Other | | 0.02679 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 160.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48894 -378.90344 -378.90344 6760.4548 13283.104 2297.6706 4700.5894 -378.90344 0 48900 -379.1705 -379.1705 -384.20176 -726.82328 -23.690331 -402.09168 -379.1705 0 49000 -379.26755 -379.26755 -15.307888 -34.806509 8.4105186 -19.527672 -379.26755 0 49100 -379.26775 -379.26775 -9.2206141 -16.921037 6.1262117 -16.867017 -379.26775 0 49200 -379.26777 -379.26777 -0.037351943 -0.19140767 -0.13484874 0.21420058 -379.26777 0 49290 -379.26777 -379.26777 -0.0041922651 -0.010982995 -0.0034945542 0.0019007534 -379.26777 0 Loop time of 0.466205 on 1 procs for 396 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.903443825 -379.267766961 -379.267766961 Force two-norm initial, final = 17.6897 1.89425e-05 Force max component initial, final = 16.3821 1.34326e-05 Final line search alpha, max atom move = 1 1.34326e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42691 | 0.42691 | 0.42691 | 0.0 | 91.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082772 | 0.0082772 | 0.0082772 | 0.0 | 1.78 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.10 Other | | 0.03046 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2688 ave 2688 max 2688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18572 ave 18572 max 18572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18572 Ave neighs/atom = 160.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49290 -376.03129 -376.03129 6643.6296 14811.937 958.9879 4159.9634 -376.03129 0 49300 -376.37226 -376.37226 1970.4084 1656.5538 2158.6073 2096.0641 -376.37226 0 49400 -378.17188 -378.17188 -78.320569 -189.43262 -8.5903875 -36.938698 -378.17188 0 49500 -378.24287 -378.24287 66.291236 22.294668 53.214164 123.36488 -378.24287 0 49600 -378.25098 -378.25098 -11.594583 -12.120687 11.168224 -33.831287 -378.25098 0 49700 -378.25188 -378.25188 0.34934332 1.1416512 7.4242493 -7.5178706 -378.25188 0 49800 -378.25203 -378.25203 -1.4610038 -3.5406255 -0.73050681 -0.11187911 -378.25203 0 49900 -378.25215 -378.25215 -5.1822142 -2.1883971 -13.896246 0.53800076 -378.25215 0 50000 -378.25227 -378.25227 -4.2810514 7.2536865 -3.8516627 -16.245178 -378.25227 0 50100 -378.25228 -378.25228 -0.33375964 -0.77083274 1.417182 -1.6476282 -378.25228 0 50200 -378.25228 -378.25228 0.04712806 -0.019510482 0.11678938 0.044105283 -378.25228 0 50300 -378.25228 -378.25228 0.16108554 0.1412653 0.12003284 0.22195847 -378.25228 0 50400 -378.25228 -378.25228 -0.0025968192 -0.00054469498 -0.0026987283 -0.0045470343 -378.25228 0 50500 -378.25228 -378.25228 2.6077746e-06 4.4189593e-06 -6.5139473e-07 4.0557593e-06 -378.25228 0 50600 -378.25228 -378.25228 -2.5499317e-08 -4.4672637e-08 -4.4246551e-09 -2.740066e-08 -378.25228 0 50649 -378.25228 -378.25228 1.0072552e-11 3.7755156e-10 1.0856094e-10 -4.5589485e-10 -378.25228 0 Loop time of 1.63569 on 1 procs for 1359 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 = -376.031290867 -378.252279443 -378.252279443 Force two-norm initial, final = 19.2772 3.43626e-12 Force max component initial, final = 18.4626 1.04189e-12 Final line search alpha, max atom move = 1 1.04189e-12 Iterations, force evaluations = 1359 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4389 | 1.4389 | 1.4389 | 0.0 | 87.97 Neigh | 0.048956 | 0.048956 | 0.048956 | 0.0 | 2.99 Comm | 0.032009 | 0.032009 | 0.032009 | 0.0 | 1.96 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.02 Modify | 0.0015187 | 0.0015187 | 0.0015187 | 0.0 | 0.09 Other | | 0.114 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2733 ave 2733 max 2733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18300 ave 18300 max 18300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18300 Ave neighs/atom = 157.759 Neighbor list builds = 90 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50649 -376.96877 -376.96877 2900.6163 4404.5496 -173.45691 4470.7562 -376.96877 0 50700 -377.47506 -377.47506 71.173868 159.48124 -7.6384511 61.678818 -377.47506 0 50800 -377.53557 -377.53557 48.387278 77.429352 83.712665 -15.980184 -377.53557 0 50900 -377.54325 -377.54325 2.7728427 3.1612097 0.078421313 5.078897 -377.54325 0 51000 -377.54349 -377.54349 7.0394834 10.459989 9.5382495 1.120211 -377.54349 0 51100 -377.54351 -377.54351 -1.102729 -1.2259642 -1.1079915 -0.97423137 -377.54351 0 51200 -377.54351 -377.54351 -0.00039097415 -0.00028541515 -0.00075953629 -0.00012797102 -377.54351 0 51300 -377.54351 -377.54351 -1.5703631e-05 -1.546708e-05 -3.2917953e-05 1.2741393e-06 -377.54351 0 51321 -377.54351 -377.54351 2.2881624e-07 2.0195229e-06 -7.2504539e-07 -6.0802876e-07 -377.54351 0 Loop time of 0.775815 on 1 procs for 672 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 = -376.96876743 -377.543510834 -377.543510834 Force two-norm initial, final = 8.3605 3.65304e-09 Force max component initial, final = 5.68543 2.60802e-09 Final line search alpha, max atom move = 1 2.60802e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69868 | 0.69868 | 0.69868 | 0.0 | 90.06 Neigh | 0.0053799 | 0.0053799 | 0.0053799 | 0.0 | 0.69 Comm | 0.014471 | 0.014471 | 0.014471 | 0.0 | 1.87 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.09 Other | | 0.05642 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2688 ave 2688 max 2688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18056 ave 18056 max 18056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18056 Ave neighs/atom = 155.655 Neighbor list builds = 12 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51321 -376.65955 -376.65955 1558.006 1432.4388 -207.18174 3448.7611 -376.65955 0 51400 -376.9243 -376.9243 -265.49019 -459.71309 -278.89327 -57.864218 -376.9243 0 51500 -376.9318 -376.9318 15.032835 9.8165885 13.533547 21.748368 -376.9318 0 51600 -376.93276 -376.93276 2.4264419 4.724541 3.031205 -0.4764202 -376.93276 0 51700 -376.93276 -376.93276 0.010871724 0.0016746435 -0.0813051 0.11224563 -376.93276 0 51800 -376.93276 -376.93276 3.6022824e-05 -8.7754301e-05 0.00020876237 -1.2939599e-05 -376.93276 0 51900 -376.93276 -376.93276 -2.2852457e-09 -3.268872e-10 -1.3374068e-08 6.8452185e-09 -376.93276 0 51928 -376.93276 -376.93276 -2.0516536e-09 -5.3817197e-10 -4.7917911e-09 -8.249977e-10 -376.93276 0 Loop time of 0.735062 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.659549603 -376.932760009 -376.932760009 Force two-norm initial, final = 5.25229 9.39887e-12 Force max component initial, final = 4.41948 6.15705e-12 Final line search alpha, max atom move = 1 6.15705e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6273 | 0.6273 | 0.6273 | 0.0 | 85.34 Neigh | 0.032091 | 0.032091 | 0.032091 | 0.0 | 4.37 Comm | 0.014034 | 0.014034 | 0.014034 | 0.0 | 1.91 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.10 Other | | 0.06079 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51928 -376.14076 -376.14076 1382.6752 972.34463 -287.50259 3463.1837 -376.14076 0 52000 -376.3941 -376.3941 121.2838 8.1884704 251.02659 104.63634 -376.3941 0 52100 -376.40414 -376.40414 0.25300864 3.8946956 -2.4245807 -0.71108901 -376.40414 0 52200 -376.40431 -376.40431 -0.23766907 -1.5582642 0.31988725 0.52536976 -376.40431 0 52300 -376.40431 -376.40431 -0.11859744 -0.32034786 0.68218542 -0.71762988 -376.40431 0 52400 -376.40431 -376.40431 -0.00045051059 -0.0037920377 0.0039870864 -0.0015465805 -376.40431 0 52479 -376.40431 -376.40431 7.0563862e-05 -0.00017743485 9.5221894e-05 0.00029390455 -376.40431 0 Loop time of 0.626644 on 1 procs for 551 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 = -376.140755914 -376.404309624 -376.404309624 Force two-norm initial, final = 5.16611 5.54443e-07 Force max component initial, final = 4.45265 3.7737e-07 Final line search alpha, max atom move = 1 3.7737e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57111 | 0.57111 | 0.57111 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011908 | 0.011908 | 0.011908 | 0.0 | 1.90 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.10 Other | | 0.0429 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17928 ave 17928 max 17928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17928 Ave neighs/atom = 154.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52479 -375.88548 -375.88548 1053.2082 524.17963 -328.81615 2964.2611 -375.88548 0 52500 -376.06084 -376.06084 -236.92327 -637.52946 -83.261664 10.021322 -376.06084 0 52600 -376.07959 -376.07959 121.58688 217.88607 23.787008 123.08757 -376.07959 0 52700 -376.08165 -376.08165 -0.66477924 -22.541726 17.391198 3.1561905 -376.08165 0 52800 -376.08196 -376.08196 2.8857131 2.3193507 3.3418505 2.995938 -376.08196 0 52900 -376.08196 -376.08196 -0.11091379 -0.092390429 -0.12901766 -0.11133327 -376.08196 0 52939 -376.08196 -376.08196 0.0010993248 0.0011608193 0.0013147845 0.00082237068 -376.08196 0 Loop time of 0.527096 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.885480968 -376.081957098 -376.081957098 Force two-norm initial, final = 4.44218 3.93834e-06 Force max component initial, final = 3.82238 1.69824e-06 Final line search alpha, max atom move = 1 1.69824e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4794 | 0.4794 | 0.4794 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010117 | 0.010117 | 0.010117 | 0.0 | 1.92 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.10 Other | | 0.03694 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52939 -375.77826 -375.77826 1137.29 1151.887 -244.69797 2504.6808 -375.77826 0 53000 -375.93533 -375.93533 166.87683 19.208121 221.66687 259.7555 -375.93533 0 53100 -375.94466 -375.94466 21.100816 33.379325 -20.36403 50.287151 -375.94466 0 53200 -375.94751 -375.94751 -12.638054 26.446954 -30.118847 -34.242267 -375.94751 0 53300 -375.9477 -375.9477 -1.0500405 -1.9901683 0.55627462 -1.7162278 -375.9477 0 53400 -375.94772 -375.94772 0.025768741 0.14793011 -0.19997478 0.1293509 -375.94772 0 53500 -375.94772 -375.94772 -0.00017849471 -0.00026094115 -0.00037337403 9.8831048e-05 -375.94772 0 53600 -375.94772 -375.94772 -3.5855406e-07 -4.0693154e-06 1.3784321e-07 2.85581e-06 -375.94772 0 53700 -375.94772 -375.94772 -1.4448677e-08 -1.4293865e-08 -1.9457625e-08 -9.5945427e-09 -375.94772 0 53800 -375.94772 -375.94772 -7.6065606e-09 -1.2507759e-08 -5.7026287e-09 -4.609294e-09 -375.94772 0 53808 -375.94772 -375.94772 1.0920554e-09 4.5791689e-10 1.3593723e-10 2.6823122e-09 -375.94772 0 Loop time of 1.01303 on 1 procs for 869 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 = -375.778263966 -375.947722515 -375.947722515 Force two-norm initial, final = 4.04321 6.83041e-12 Force max component initial, final = 3.23781 3.46784e-12 Final line search alpha, max atom move = 1 3.46784e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90598 | 0.90598 | 0.90598 | 0.0 | 89.43 Neigh | 0.0075588 | 0.0075588 | 0.0075588 | 0.0 | 0.75 Comm | 0.019042 | 0.019042 | 0.019042 | 0.0 | 1.88 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.10 Other | | 0.07924 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 Neighbor list builds = 15 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53808 -375.8597 -375.8597 1010.811 1459.9158 -200.99604 1773.5132 -375.8597 0 53900 -375.98946 -375.98946 -2.021417 7.0627619 -29.235158 16.108145 -375.98946 0 54000 -375.99287 -375.99287 18.58204 61.360611 -17.266936 11.652445 -375.99287 0 54100 -375.99346 -375.99346 -5.2110941 -5.6333172 -11.996613 1.996648 -375.99346 0 54200 -375.99347 -375.99347 3.6791655 1.2654248 3.6573631 6.1147084 -375.99347 0 54300 -375.99347 -375.99347 0.19073374 0.35023175 -0.11477303 0.3367425 -375.99347 0 54400 -375.99347 -375.99347 0.044111954 0.055203636 -0.067923391 0.14505562 -375.99347 0 54500 -375.99347 -375.99347 0.012598073 0.0023474871 0.038478032 -0.0030312995 -375.99347 0 54600 -375.99347 -375.99347 0.00037348527 0.0004078118 0.00032819302 0.00038445098 -375.99347 0 54700 -375.99347 -375.99347 6.432824e-06 2.3994965e-06 2.1679937e-05 -4.7809613e-06 -375.99347 0 54800 -375.99347 -375.99347 6.2511222e-09 -2.3647377e-07 1.5747486e-07 9.7752274e-08 -375.99347 0 54812 -375.99347 -375.99347 -2.9720995e-09 -3.0499295e-08 4.7477493e-07 -4.5319194e-07 -375.99347 0 Loop time of 1.15488 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 = -375.8597039 -375.993473114 -375.993473114 Force two-norm initial, final = 3.33584 8.68177e-10 Force max component initial, final = 2.30233 6.18957e-10 Final line search alpha, max atom move = 1 6.18957e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.046 | 1.046 | 1.046 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022088 | 0.022088 | 0.022088 | 0.0 | 1.91 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.11 Other | | 0.08538 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17884 ave 17884 max 17884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17884 Ave neighs/atom = 154.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54812 -376.00891 -376.00891 487.51105 846.18848 -194.02241 810.36709 -376.00891 0 54900 -376.11828 -376.11828 3.868401 67.464808 11.408027 -67.267632 -376.11828 0 55000 -376.12112 -376.12112 -7.1940198 2.1978626 -19.315631 -4.4642908 -376.12112 0 55100 -376.12153 -376.12153 2.2130673 3.6991233 1.7604155 1.1796631 -376.12153 0 55200 -376.12154 -376.12154 -0.86577674 -0.828742 -2.1599284 0.39134022 -376.12154 0 55300 -376.12154 -376.12154 0.40126822 0.19592689 0.7977028 0.21017495 -376.12154 0 55400 -376.12154 -376.12154 0.01085364 -0.023236644 0.054260726 0.0015368365 -376.12154 0 55500 -376.12154 -376.12154 -0.0057508254 -0.018207014 0.023213924 -0.022259386 -376.12154 0 55600 -376.12154 -376.12154 -1.366218e-06 -2.1102469e-05 4.3105957e-05 -2.6102142e-05 -376.12154 0 55700 -376.12154 -376.12154 -1.1157535e-08 -1.0402425e-08 -2.9744358e-08 6.6741799e-09 -376.12154 0 55799 -376.12154 -376.12154 7.056385e-09 1.3450308e-08 4.9224795e-09 2.7963672e-09 -376.12154 0 Loop time of 1.10833 on 1 procs for 987 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 = -376.008908675 -376.121539094 -376.121539094 Force two-norm initial, final = 1.94189 2.12955e-11 Force max component initial, final = 1.10295 1.75802e-11 Final line search alpha, max atom move = 1 1.75802e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028634 | 0.028634 | 0.028634 | 0.0 | 2.58 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.10 Other | | 0.07703 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55799 -376.14828 -376.14828 -238.27573 -260.43794 -300.02445 -154.36481 -376.14828 0 55800 -376.1495 -376.1495 824.09914 696.14659 1006.5856 769.56527 -376.1495 0 55900 -376.2581 -376.2581 63.407593 51.44371 96.729238 42.049832 -376.2581 0 56000 -376.25842 -376.25842 2.2367056 1.8853712 4.0352743 0.7894712 -376.25842 0 56100 -376.25842 -376.25842 -0.91199927 -0.97850012 -0.44496815 -1.3125295 -376.25842 0 56200 -376.25842 -376.25842 0.0028927876 0.014951494 0.040699645 -0.046972777 -376.25842 0 56300 -376.25842 -376.25842 0.0037638898 0.0040458485 0.0025141643 0.0047316566 -376.25842 0 56400 -376.25842 -376.25842 5.7942368e-05 -6.3357425e-05 0.00023042976 6.7547665e-06 -376.25842 0 56478 -376.25842 -376.25842 -4.5280206e-07 -1.1945208e-05 1.6038911e-05 -5.452109e-06 -376.25842 0 Loop time of 0.761387 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.148284755 -376.258423047 -376.258423047 Force two-norm initial, final = 1.19356 2.73274e-08 Force max component initial, final = 0.392156 2.09417e-08 Final line search alpha, max atom move = 1 2.09417e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6937 | 0.6937 | 0.6937 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014449 | 0.014449 | 0.014449 | 0.0 | 1.90 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.10 Other | | 0.05236 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17776 ave 17776 max 17776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17776 Ave neighs/atom = 153.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56478 -376.24597 -376.24597 219.68955 465.5566 6.3671413 187.14491 -376.24597 0 56500 -376.35923 -376.35923 120.73642 -76.059969 -11.523473 449.7927 -376.35923 0 56600 -376.36109 -376.36109 16.116097 29.73891 4.8993361 13.710044 -376.36109 0 56700 -376.36114 -376.36114 -0.64638024 -1.9890619 0.57369961 -0.52377839 -376.36114 0 56800 -376.36114 -376.36114 0.0030989679 -0.0026406394 0.0078729721 0.0040645709 -376.36114 0 56900 -376.36114 -376.36114 -1.7715844e-06 -7.1779571e-06 1.5845381e-05 -1.3982177e-05 -376.36114 0 56915 -376.36114 -376.36114 6.7365141e-07 -1.5399526e-06 3.9335434e-06 -3.726365e-07 -376.36114 0 Loop time of 0.481071 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.245969283 -376.361141928 -376.361141928 Force two-norm initial, final = 1.25886 6.93567e-09 Force max component initial, final = 0.608397 5.13973e-09 Final line search alpha, max atom move = 1 5.13973e-09 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43931 | 0.43931 | 0.43931 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090261 | 0.0090261 | 0.0090261 | 0.0 | 1.88 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.10 Other | | 0.03214 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56915 -376.31345 -376.31345 -100.35607 -459.9475 42.413911 116.46539 -376.31345 0 57000 -376.41748 -376.41748 -3.3393355 1.5637974 -13.912507 2.3307031 -376.41748 0 57100 -376.41776 -376.41776 -7.610554 -2.0726219 -10.689127 -10.069914 -376.41776 0 57200 -376.41776 -376.41776 -0.077401436 -0.042076479 -0.16830699 -0.02182084 -376.41776 0 57300 -376.41776 -376.41776 0.040482934 0.01953456 0.048475225 0.053439019 -376.41776 0 57400 -376.41776 -376.41776 -9.7328305e-06 -0.0011208229 0.00058156006 0.00051006436 -376.41776 0 57498 -376.41776 -376.41776 6.2956016e-06 4.3623036e-06 1.5007383e-05 -4.8288184e-07 -376.41776 0 Loop time of 0.656178 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.313449581 -376.417764731 -376.417764731 Force two-norm initial, final = 1.33697 2.76762e-08 Force max component initial, final = 0.601099 1.95822e-08 Final line search alpha, max atom move = 1 1.95822e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59935 | 0.59935 | 0.59935 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012268 | 0.012268 | 0.012268 | 0.0 | 1.87 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.10 Other | | 0.04382 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17832 ave 17832 max 17832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17832 Ave neighs/atom = 153.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57498 -376.32254 -376.32254 -280.52859 -1164.628 63.144617 259.89759 -376.32254 0 57500 -376.3298 -376.3298 -347.03554 442.76808 -743.40402 -740.47069 -376.3298 0 57600 -376.41579 -376.41579 -4.6888701 -13.173662 -24.059755 23.166807 -376.41579 0 57700 -376.4159 -376.4159 -0.73530107 0.46038162 -0.53755943 -2.1287254 -376.4159 0 57800 -376.4159 -376.4159 -0.18281091 -0.039102339 -0.031365536 -0.47796485 -376.4159 0 57900 -376.4159 -376.4159 -0.0014367641 -0.00093134316 0.003354493 -0.0067334423 -376.4159 0 58000 -376.4159 -376.4159 -0.0022183677 0.00018987696 -0.0038874389 -0.0029575412 -376.4159 0 58091 -376.4159 -376.4159 -0.00066249568 -0.00054299941 -0.00070400777 -0.00074047986 -376.4159 0 Loop time of 0.660177 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.322538766 -376.415904166 -376.415904166 Force two-norm initial, final = 1.9843 1.58125e-06 Force max component initial, final = 1.52009 9.62793e-07 Final line search alpha, max atom move = 1 9.62793e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60144 | 0.60144 | 0.60144 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012739 | 0.012739 | 0.012739 | 0.0 | 1.93 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.10 Other | | 0.04523 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58091 -376.29863 -376.29863 -51.028821 -840.65957 180.14618 507.42693 -376.29863 0 58100 -376.36654 -376.36654 -82.541415 -142.47439 9.0506354 -114.20049 -376.36654 0 58200 -376.37289 -376.37289 -5.8551769 -19.102638 -1.3991335 2.9362411 -376.37289 0 58300 -376.37322 -376.37322 -4.4923169 -1.6036208 -3.7427355 -8.1305945 -376.37322 0 58400 -376.37324 -376.37324 0.54244487 1.2889783 -0.29632903 0.6346853 -376.37324 0 58500 -376.37324 -376.37324 0.010410407 -0.0081053081 0.031058608 0.0082779218 -376.37324 0 58600 -376.37324 -376.37324 -0.00019239447 0.00027076467 0.00067144908 -0.0015193972 -376.37324 0 58700 -376.37324 -376.37324 -1.9642589e-05 1.5092868e-05 3.8791076e-05 -0.00011281171 -376.37324 0 58753 -376.37324 -376.37324 -3.9104228e-07 -4.54435e-07 3.7281117e-07 -1.091503e-06 -376.37324 0 Loop time of 0.752141 on 1 procs for 662 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 = -376.29863313 -376.373237214 -376.373237214 Force two-norm initial, final = 1.76307 2.58181e-09 Force max component initial, final = 1.09524 1.41778e-09 Final line search alpha, max atom move = 1 1.41778e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68523 | 0.68523 | 0.68523 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01451 | 0.01451 | 0.01451 | 0.0 | 1.93 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.10 Other | | 0.05146 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58753 -376.2482 -376.2482 -109.00951 -565.98621 121.00115 117.95652 -376.2482 0 58800 -376.30718 -376.30718 -48.951048 -55.297645 -15.661242 -75.894258 -376.30718 0 58900 -376.30919 -376.30919 5.6806661 14.887846 -46.267158 48.42131 -376.30919 0 59000 -376.30979 -376.30979 -3.7763576 -4.15191 -4.5611571 -2.6160056 -376.30979 0 59100 -376.30981 -376.30981 0.34598924 0.84664204 -0.13219808 0.32352376 -376.30981 0 59200 -376.30981 -376.30981 -0.041946256 0.0050457504 0.07763409 -0.20851861 -376.30981 0 59300 -376.30981 -376.30981 -0.0087472032 -0.032962318 -0.036113762 0.042834471 -376.30981 0 59400 -376.30981 -376.30981 -0.00326288 1.5583265e-05 0.0043286263 -0.01413285 -376.30981 0 59500 -376.30981 -376.30981 -3.7151124e-06 -2.9869583e-05 6.7772884e-06 1.1946957e-05 -376.30981 0 59600 -376.30981 -376.30981 5.736447e-08 -2.7720971e-08 2.4694816e-08 1.7511957e-07 -376.30981 0 59700 -376.30981 -376.30981 -6.8060225e-09 -7.0753592e-09 -4.5323713e-09 -8.810337e-09 -376.30981 0 59721 -376.30981 -376.30981 2.9214883e-09 2.8673604e-09 4.6633122e-09 1.2337924e-09 -376.30981 0 Loop time of 1.09788 on 1 procs for 968 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.248200202 -376.309811478 -376.309811478 Force two-norm initial, final = 1.34699 8.96988e-12 Force max component initial, final = 0.736451 6.06265e-12 Final line search alpha, max atom move = 1 6.06265e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99717 | 0.99717 | 0.99717 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020739 | 0.020739 | 0.020739 | 0.0 | 1.89 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.10 Other | | 0.07868 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17824 ave 17824 max 17824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17824 Ave neighs/atom = 153.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59721 -376.22418 -376.22418 -267.08934 -714.53259 296.12296 -382.85839 -376.22418 0 59800 -376.29878 -376.29878 -19.074239 -57.15017 39.160733 -39.233278 -376.29878 0 59900 -376.30236 -376.30236 12.581261 -16.138762 25.145539 28.737005 -376.30236 0 60000 -376.30254 -376.30254 -0.19077271 -2.1413185 0.15375161 1.4152487 -376.30254 0 60100 -376.30254 -376.30254 -0.11366646 -0.15505903 -0.19117812 0.0052377838 -376.30254 0 60200 -376.30254 -376.30254 0.0028690938 -0.00054178597 0.0053389943 0.003810073 -376.30254 0 60300 -376.30254 -376.30254 -3.1002848e-07 -1.4045561e-05 3.2922962e-05 -1.9807487e-05 -376.30254 0 60400 -376.30254 -376.30254 4.877951e-07 7.2904593e-07 8.0505644e-07 -7.0717055e-08 -376.30254 0 60500 -376.30254 -376.30254 5.188059e-09 -1.4947524e-09 -4.8691277e-09 2.1928057e-08 -376.30254 0 60523 -376.30254 -376.30254 -1.0676915e-09 1.1451949e-09 -4.2448553e-09 -1.0341404e-10 -376.30254 0 Loop time of 0.925331 on 1 procs for 802 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 = -376.224184001 -376.302535603 -376.302535603 Force two-norm initial, final = 1.59083 6.15008e-12 Force max component initial, final = 0.928448 5.50517e-12 Final line search alpha, max atom move = 1 5.50517e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84399 | 0.84399 | 0.84399 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017103 | 0.017103 | 0.017103 | 0.0 | 1.85 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.10 Other | | 0.06318 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 154.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60523 -376.36664 -376.36664 -355.8853 -703.80534 445.96101 -809.81158 -376.36664 0 60600 -376.4495 -376.4495 -118.5656 -325.82755 20.292098 -50.16136 -376.4495 0 60700 -376.45232 -376.45232 2.3004328 -0.30056157 8.0243385 -0.82247844 -376.45232 0 60800 -376.45241 -376.45241 -0.70663977 -1.0251918 -0.60314207 -0.49158543 -376.45241 0 60900 -376.45241 -376.45241 1.4829799 3.6929529 1.8610818 -1.1050949 -376.45241 0 61000 -376.45241 -376.45241 0.18074585 0.16944994 0.098473118 0.2743145 -376.45241 0 61051 -376.45241 -376.45241 -0.02834236 -0.033985906 -0.036669 -0.014372175 -376.45241 0 Loop time of 0.587382 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.366635943 -376.452414732 -376.452414732 Force two-norm initial, final = 1.88521 9.10057e-05 Force max component initial, final = 1.05022 4.74743e-05 Final line search alpha, max atom move = 1 4.74743e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53647 | 0.53647 | 0.53647 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010789 | 0.010789 | 0.010789 | 0.0 | 1.84 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.10 Other | | 0.03945 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17832 ave 17832 max 17832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17832 Ave neighs/atom = 153.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61051 -376.61241 -376.61241 -408.87153 -175.96193 361.91093 -1412.5636 -376.61241 0 61100 -376.70488 -376.70488 -55.601001 -40.236474 -10.106087 -116.46044 -376.70488 0 61200 -376.71615 -376.71615 -14.539926 -9.1272658 -29.581264 -4.9112489 -376.71615 0 61300 -376.71729 -376.71729 -8.4881305 -1.6842161 -12.710857 -11.069318 -376.71729 0 61400 -376.71737 -376.71737 -2.386129 -2.2657923 -2.33827 -2.5543247 -376.71737 0 61500 -376.71738 -376.71738 -0.046510877 -0.0074221866 -0.11428236 -0.017828086 -376.71738 0 61593 -376.71738 -376.71738 0.0011427125 0.0016597658 -0.00035778129 0.0021261529 -376.71738 0 Loop time of 0.644896 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.612408492 -376.717379351 -376.717379351 Force two-norm initial, final = 2.19068 7.27934e-06 Force max component initial, final = 1.82872 2.75438e-06 Final line search alpha, max atom move = 1 2.75438e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58552 | 0.58552 | 0.58552 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011806 | 0.011806 | 0.011806 | 0.0 | 1.83 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.10 Other | | 0.04683 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2757 ave 2757 max 2757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61593 -377.01226 -377.01226 -393.61961 219.43121 249.37708 -1649.6671 -377.01226 0 61600 -377.09897 -377.09897 412.71659 783.1191 19.576386 435.45428 -377.09897 0 61700 -377.1531 -377.1531 107.26186 228.32038 58.265121 35.200073 -377.1531 0 61800 -377.16082 -377.16082 -3.6325906 0.78878585 -10.185947 -1.5006105 -377.16082 0 61900 -377.16177 -377.16177 1.1203131 2.0997805 1.274714 -0.013555108 -377.16177 0 62000 -377.16178 -377.16178 -0.88016204 -1.3014409 -1.6114048 0.27235961 -377.16178 0 62071 -377.16178 -377.16178 0.027773869 -0.0012399673 -0.0011866106 0.085748186 -377.16178 0 Loop time of 0.568881 on 1 procs for 478 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 = -377.012255973 -377.161775264 -377.161775264 Force two-norm initial, final = 2.46262 0.000114787 Force max component initial, final = 2.13132 0.00011102 Final line search alpha, max atom move = 1 0.00011102 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49575 | 0.49575 | 0.49575 | 0.0 | 87.15 Neigh | 0.023281 | 0.023281 | 0.023281 | 0.0 | 4.09 Comm | 0.012202 | 0.012202 | 0.012202 | 0.0 | 2.14 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.09 Other | | 0.03705 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2750 ave 2750 max 2750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18236 ave 18236 max 18236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18236 Ave neighs/atom = 157.207 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62071 -377.53261 -377.53261 -492.40318 38.902406 236.3151 -1752.427 -377.53261 0 62100 -377.66408 -377.66408 -174.2009 -514.69551 -105.09948 97.192289 -377.66408 0 62200 -377.70578 -377.70578 -13.767965 84.808819 -103.04261 -23.070102 -377.70578 0 62300 -377.70929 -377.70929 -5.825597 -4.2081398 -8.1482763 -5.1203749 -377.70929 0 62400 -377.70938 -377.70938 0.79463508 -0.29966749 2.6627115 0.020861276 -377.70938 0 62500 -377.70938 -377.70938 -0.19780182 -0.1258396 -0.081921956 -0.38564391 -377.70938 0 62600 -377.70938 -377.70938 -0.20848038 0.031076487 -0.59077372 -0.065743907 -377.70938 0 62700 -377.70938 -377.70938 -0.043289995 -0.082371796 -0.036646497 -0.010851691 -377.70938 0 62800 -377.70938 -377.70938 0.10886627 0.10727587 0.14414593 0.075177011 -377.70938 0 62900 -377.70938 -377.70938 -0.0093712658 -0.0099038817 0.00025317508 -0.018463091 -377.70938 0 63000 -377.70938 -377.70938 0.00030870845 0.0016806069 -0.00044237363 -0.00031210796 -377.70938 0 63100 -377.70938 -377.70938 -3.7143018e-06 -8.7826624e-06 1.9300382e-05 -2.1660625e-05 -377.70938 0 63128 -377.70938 -377.70938 -2.7177225e-05 -2.3199781e-05 -3.2146768e-05 -2.6185126e-05 -377.70938 0 Loop time of 1.25366 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.532609155 -377.709383446 -377.709383446 Force two-norm initial, final = 2.54967 6.16718e-08 Force max component initial, final = 2.25832 4.13119e-08 Final line search alpha, max atom move = 1 4.13119e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1104 | 1.1104 | 1.1104 | 0.0 | 88.57 Neigh | 0.033453 | 0.033453 | 0.033453 | 0.0 | 2.67 Comm | 0.025719 | 0.025719 | 0.025719 | 0.0 | 2.05 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.10 Other | | 0.08267 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 156.448 Neighbor list builds = 67 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63128 -378.01621 -378.01621 -424.30762 -369.43548 234.01518 -1137.5026 -378.01621 0 63200 -378.1908 -378.1908 -15.096721 -31.107095 -29.529696 15.346627 -378.1908 0 63300 -378.22418 -378.22418 -199.33275 -78.821708 -164.48255 -354.69401 -378.22418 0 63400 -378.26405 -378.26405 -28.23217 14.902752 -28.868722 -70.730539 -378.26405 0 63500 -378.27623 -378.27623 -52.99644 -181.31967 31.373446 -9.043098 -378.27623 0 63600 -378.28273 -378.28273 -23.596234 -59.219984 -40.155563 28.586845 -378.28273 0 63700 -378.28297 -378.28297 -0.25116389 -0.14524547 0.43376626 -1.0420125 -378.28297 0 63800 -378.28297 -378.28297 0.0095548113 -0.21795618 0.45312327 -0.20650265 -378.28297 0 63889 -378.28297 -378.28297 0.020436293 0.016009567 0.041707654 0.0035916571 -378.28297 0 Loop time of 0.953844 on 1 procs for 761 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 = -378.016208632 -378.282969309 -378.282969309 Force two-norm initial, final = 1.93632 6.61327e-05 Force max component initial, final = 1.46132 5.30878e-05 Final line search alpha, max atom move = 1 5.30878e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80461 | 0.80461 | 0.80461 | 0.0 | 84.35 Neigh | 0.067459 | 0.067459 | 0.067459 | 0.0 | 7.07 Comm | 0.019897 | 0.019897 | 0.019897 | 0.0 | 2.09 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.09 Other | | 0.06083 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2668 ave 2668 max 2668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 156.448 Neighbor list builds = 130 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63889 -378.82495 -378.82495 -1614.9312 -3964.5242 379.70761 -1259.9769 -378.82495 0 63900 -379.07954 -379.07954 2448.5706 497.62076 3055.8026 3792.2885 -379.07954 0 64000 -380.87992 -380.87992 -624.58007 -445.94031 -451.47337 -976.32652 -380.87992 0 64100 -380.97945 -380.97945 -218.37834 227.30112 -309.91936 -572.51679 -380.97945 0 64200 -380.98452 -380.98452 -31.113813 15.757648 -62.699202 -46.399885 -380.98452 0 64300 -380.98481 -380.98481 -0.6974584 -1.9126794 3.3902007 -3.5698965 -380.98481 0 64400 -380.98481 -380.98481 0.72269368 0.75067309 0.79722897 0.62017899 -380.98481 0 64500 -380.98481 -380.98481 0.096426923 0.06228402 0.02048026 0.20651649 -380.98481 0 64591 -380.98481 -380.98481 0.015307366 -0.0084134447 0.056692539 -0.0023569952 -380.98481 0 Loop time of 0.827658 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.824948848 -380.984810887 -380.984810887 Force two-norm initial, final = 5.55795 7.85324e-05 Force max component initial, final = 5.04133 7.11557e-05 Final line search alpha, max atom move = 1 7.11557e-05 Iterations, force evaluations = 702 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74879 | 0.74879 | 0.74879 | 0.0 | 90.47 Neigh | 0.0062919 | 0.0062919 | 0.0062919 | 0.0 | 0.76 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 1.83 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.10 Other | | 0.05646 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18236 ave 18236 max 18236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18236 Ave neighs/atom = 157.207 Neighbor list builds = 11 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64591 -380.77213 -380.77213 -440.96686 -2652.363 -96.927881 1426.3902 -380.77213 0 64600 -381.1401 -381.1401 -2416.6916 -1247.4882 -3191.9771 -2810.6095 -381.1401 0 64700 -381.20116 -381.20116 48.130948 -28.131336 70.594699 101.92948 -381.20116 0 64800 -381.20269 -381.20269 2.9343948 2.0329367 1.7502648 5.0199828 -381.20269 0 64900 -381.20269 -381.20269 -0.13630019 -0.031242252 -0.29558195 -0.08207636 -381.20269 0 65000 -381.20269 -381.20269 -0.00027076584 -0.00019772641 -0.00021645329 -0.00039811782 -381.20269 0 65054 -381.20269 -381.20269 -6.3656067e-05 -4.7598786e-05 -9.7025687e-05 -4.6343727e-05 -381.20269 0 Loop time of 0.551888 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.772130531 -381.202692396 -381.202692396 Force two-norm initial, final = 4.20233 1.52254e-07 Force max component initial, final = 3.32784 1.21167e-07 Final line search alpha, max atom move = 1 1.21167e-07 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47626 | 0.47626 | 0.47626 | 0.0 | 86.30 Neigh | 0.029506 | 0.029506 | 0.029506 | 0.0 | 5.35 Comm | 0.011063 | 0.011063 | 0.011063 | 0.0 | 2.00 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.09 Other | | 0.03447 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18192 ave 18192 max 18192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18192 Ave neighs/atom = 156.828 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65054 -380.91631 -380.91631 -215.93373 -2817.6571 -557.54026 2727.3962 -380.91631 0 65100 -381.11829 -381.11829 -215.96167 -85.238807 -342.20137 -220.44482 -381.11829 0 65200 -381.12034 -381.12034 -6.6056851 -9.7884028 -3.9000809 -6.1285717 -381.12034 0 65300 -381.12069 -381.12069 2.3380914 -0.50766607 6.2738061 1.2481343 -381.12069 0 65400 -381.1207 -381.1207 0.16987153 -0.00022323032 0.20958802 0.30024979 -381.1207 0 65500 -381.1207 -381.1207 0.018129277 0.039708125 -0.023674653 0.038354358 -381.1207 0 65600 -381.1207 -381.1207 0.00014550972 -0.0002159932 -0.00034354078 0.00099606315 -381.1207 0 65700 -381.1207 -381.1207 1.3094337e-05 -1.6389324e-05 2.7390604e-05 2.8281732e-05 -381.1207 0 65736 -381.1207 -381.1207 8.3786774e-06 -3.8724209e-05 1.3831918e-05 5.0028324e-05 -381.1207 0 Loop time of 0.814638 on 1 procs for 682 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 = -380.916309331 -381.120698315 -381.120698315 Force two-norm initial, final = 5.11789 8.49816e-08 Force max component initial, final = 3.52504 6.20209e-08 Final line search alpha, max atom move = 1 6.20209e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71997 | 0.71997 | 0.71997 | 0.0 | 88.38 Neigh | 0.022103 | 0.022103 | 0.022103 | 0.0 | 2.71 Comm | 0.016103 | 0.016103 | 0.016103 | 0.0 | 1.98 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.09 Other | | 0.05557 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18096 ave 18096 max 18096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18096 Ave neighs/atom = 156 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65736 -380.63915 -380.63915 805.48075 -714.45631 -761.56453 3892.4631 -380.63915 0 65800 -380.80727 -380.80727 -41.330416 -83.91976 -18.276795 -21.794694 -380.80727 0 65900 -380.80912 -380.80912 -70.885042 -69.34253 -46.381391 -96.931205 -380.80912 0 66000 -380.80925 -380.80925 -0.67851376 0.54484191 2.6962952 -5.2766784 -380.80925 0 66100 -380.80925 -380.80925 -0.0015250815 -0.0050357595 0.00099769833 -0.00053718331 -380.80925 0 66200 -380.80925 -380.80925 -0.00018202831 0.00080477952 0.00086378942 -0.0022146539 -380.80925 0 66300 -380.80925 -380.80925 -1.2301673e-06 -2.2185548e-06 8.1163624e-07 -2.2835834e-06 -380.80925 0 66400 -380.80925 -380.80925 -9.4797923e-08 -1.359525e-07 3.4801522e-07 -4.9645649e-07 -380.80925 0 66499 -380.80925 -380.80925 -1.2922871e-08 -1.0692308e-08 -1.647561e-08 -1.1600695e-08 -380.80925 0 Loop time of 0.905588 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.639148528 -380.809251299 -380.809251299 Force two-norm initial, final = 5.18385 3.00532e-11 Force max component initial, final = 4.85869 2.05904e-11 Final line search alpha, max atom move = 1 2.05904e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79969 | 0.79969 | 0.79969 | 0.0 | 88.31 Neigh | 0.026389 | 0.026389 | 0.026389 | 0.0 | 2.91 Comm | 0.018301 | 0.018301 | 0.018301 | 0.0 | 2.02 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.09 Other | | 0.06024 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2730 ave 2730 max 2730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18340 ave 18340 max 18340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18340 Ave neighs/atom = 158.103 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66499 -380.25945 -380.25945 1345.0886 101.61598 -530.12141 4463.7711 -380.25945 0 66500 -380.27533 -380.27533 -1902.5382 -2466.0194 -2668.1932 -573.40205 -380.27533 0 66600 -380.4144 -380.4144 -7.5843852 -29.153718 0.15734309 6.2432195 -380.4144 0 66700 -380.41458 -380.41458 7.1894544 7.6107721 4.2280322 9.729559 -380.41458 0 66800 -380.41459 -380.41459 0.37755855 0.55689772 0.1898429 0.38593504 -380.41459 0 66900 -380.41459 -380.41459 0.3267539 0.17915257 0.44023308 0.36087605 -380.41459 0 66939 -380.41459 -380.41459 0.0031125704 0.0030682505 0.0029770569 0.0032924038 -380.41459 0 Loop time of 0.504095 on 1 procs for 440 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 = -380.259446986 -380.414591469 -380.414591469 Force two-norm initial, final = 5.77077 1.17436e-05 Force max component initial, final = 5.5768 4.10253e-06 Final line search alpha, max atom move = 1 4.10253e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45934 | 0.45934 | 0.45934 | 0.0 | 91.12 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.21 Comm | 0.0095599 | 0.0095599 | 0.0095599 | 0.0 | 1.90 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.10 Other | | 0.03353 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18144 ave 18144 max 18144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18144 Ave neighs/atom = 156.414 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66939 -379.75596 -379.75596 2224.6686 1864.7794 171.70443 4637.5219 -379.75596 0 67000 -379.86327 -379.86327 -11.597776 -2.6617033 -62.633898 30.502274 -379.86327 0 67100 -379.86556 -379.86556 -2.8727821 -2.9169958 -2.1786007 -3.5227499 -379.86556 0 67200 -379.86557 -379.86557 0.22388578 0.087359396 -0.29464415 0.8789421 -379.86557 0 67300 -379.86557 -379.86557 -0.40421255 -0.82494601 -1.3506836 0.96299194 -379.86557 0 67400 -379.86557 -379.86557 -0.0088743159 0.043636355 -0.032993151 -0.037266152 -379.86557 0 67484 -379.86557 -379.86557 -0.0002328544 -0.00044104034 0.00038880358 -0.00064632645 -379.86557 0 Loop time of 0.648206 on 1 procs for 545 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 = -379.755958015 -379.865568262 -379.865568262 Force two-norm initial, final = 6.3751 1.42586e-06 Force max component initial, final = 5.80689 8.10352e-07 Final line search alpha, max atom move = 1 8.10352e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58998 | 0.58998 | 0.58998 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012948 | 0.012948 | 0.012948 | 0.0 | 2.00 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.10 Other | | 0.04454 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2752 ave 2752 max 2752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18184 ave 18184 max 18184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18184 Ave neighs/atom = 156.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67484 -378.95134 -378.95134 3585.3206 4781.6613 1629.7557 4344.5448 -378.95134 0 67500 -379.03699 -379.03699 -113.82149 -301.77454 453.45008 -493.14001 -379.03699 0 67600 -379.0979 -379.0979 58.876284 502.53653 -438.1744 112.26672 -379.0979 0 67700 -379.10978 -379.10978 -33.545769 -57.652434 -129.87214 86.887269 -379.10978 0 67800 -379.1125 -379.1125 0.64944199 -6.8774508 2.3693192 6.4564576 -379.1125 0 67900 -379.11258 -379.11258 -2.0162523 -2.5000534 -0.13640242 -3.4123011 -379.11258 0 68000 -379.11259 -379.11259 -0.24484278 0.016163951 0.18924011 -0.93993239 -379.11259 0 68100 -379.11259 -379.11259 0.065660831 0.046072204 0.11990894 0.031001349 -379.11259 0 68200 -379.11259 -379.11259 0.01838998 0.012601238 0.073994638 -0.031425935 -379.11259 0 68266 -379.11259 -379.11259 0.00012796698 0.00091873321 -0.00076905748 0.00023422523 -379.11259 0 Loop time of 0.936946 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 = -378.951336129 -379.112587493 -379.112587493 Force two-norm initial, final = 8.43554 1.55353e-06 Force max component initial, final = 6.01003 1.16103e-06 Final line search alpha, max atom move = 1 1.16103e-06 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82458 | 0.82458 | 0.82458 | 0.0 | 88.01 Neigh | 0.029619 | 0.029619 | 0.029619 | 0.0 | 3.16 Comm | 0.01871 | 0.01871 | 0.01871 | 0.0 | 2.00 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.10 Other | | 0.06298 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18092 ave 18092 max 18092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18092 Ave neighs/atom = 155.966 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68266 -378.34737 -378.34737 3757.5797 5042.52 2369.8877 3860.3314 -378.34737 0 68300 -378.6345 -378.6345 -120.10314 207.65509 -687.43285 119.46833 -378.6345 0 68400 -378.73263 -378.73263 -21.99072 -15.049802 -105.85393 54.93157 -378.73263 0 68500 -378.73415 -378.73415 4.0314879 3.742925 4.7248694 3.6266694 -378.73415 0 68600 -378.73416 -378.73416 0.28834045 0.25828095 0.44676104 0.15997937 -378.73416 0 68700 -378.73416 -378.73416 -0.00043147416 -0.00053416885 -0.0004666987 -0.00029355493 -378.73416 0 68792 -378.73416 -378.73416 -2.0515689e-07 -1.4825435e-07 -3.953984e-07 -7.1817925e-08 -378.73416 0 Loop time of 0.616877 on 1 procs for 526 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.34737019 -378.734155406 -378.734155406 Force two-norm initial, final = 8.68779 5.50724e-10 Force max component initial, final = 6.40296 5.07076e-10 Final line search alpha, max atom move = 1 5.07076e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.538 | 0.538 | 0.538 | 0.0 | 87.21 Neigh | 0.025814 | 0.025814 | 0.025814 | 0.0 | 4.18 Comm | 0.012339 | 0.012339 | 0.012339 | 0.0 | 2.00 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.09 Other | | 0.04005 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2694 ave 2694 max 2694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17876 ave 17876 max 17876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17876 Ave neighs/atom = 154.103 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68792 -378.11531 -378.11531 2867.1609 3542.7692 2224.395 2834.3183 -378.11531 0 68800 -378.22139 -378.22139 1018.6446 936.06818 1560.7726 559.093 -378.22139 0 68900 -378.27659 -378.27659 -66.158973 26.045373 -190.42754 -34.094755 -378.27659 0 69000 -378.27861 -378.27861 -8.5983719 6.6510724 10.165606 -42.611794 -378.27861 0 69100 -378.27866 -378.27866 0.50681945 0.74795217 0.099763435 0.67274275 -378.27866 0 69200 -378.27866 -378.27866 0.0010957039 0.014996818 0.0012024932 -0.012912199 -378.27866 0 69300 -378.27866 -378.27866 -4.5917968e-07 -5.8404659e-05 5.2695291e-05 4.3318289e-06 -378.27866 0 69400 -378.27866 -378.27866 -1.4359673e-08 4.0593224e-08 1.1619994e-07 -1.9987219e-07 -378.27866 0 69480 -378.27866 -378.27866 -2.1423703e-09 -2.6838462e-09 -1.7600291e-09 -1.9832357e-09 -378.27866 0 Loop time of 0.784696 on 1 procs for 688 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 = -378.115306521 -378.278664646 -378.278664646 Force two-norm initial, final = 6.60307 5.51003e-12 Force max component initial, final = 4.54218 3.44721e-12 Final line search alpha, max atom move = 1 3.44721e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.716 | 0.716 | 0.716 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 1.89 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.10 Other | | 0.05296 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2730 ave 2730 max 2730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17892 ave 17892 max 17892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17892 Ave neighs/atom = 154.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69480 -377.48787 -377.48787 2819.5784 2384.3519 2728.9528 3345.4304 -377.48787 0 69500 -377.64925 -377.64925 508.33595 -38.024338 640.50971 922.52248 -377.64925 0 69600 -377.67655 -377.67655 -10.026253 -1.7929373 -34.373468 6.0876459 -377.67655 0 69700 -377.6782 -377.6782 8.8013837 12.821371 8.0939152 5.4888652 -377.6782 0 69800 -377.6782 -377.6782 0.63473857 0.51416948 1.1493744 0.2406718 -377.6782 0 69900 -377.6782 -377.6782 0.0068332872 -0.0014589246 -0.019975699 0.041934485 -377.6782 0 70000 -377.6782 -377.6782 0.0017180885 0.0017836583 0.0016327887 0.0017378186 -377.6782 0 70100 -377.6782 -377.6782 4.4505279e-07 8.2715426e-07 1.9540386e-06 -1.4460345e-06 -377.6782 0 70125 -377.6782 -377.6782 1.3822559e-07 -3.046355e-06 3.1222061e-06 3.3882569e-07 -377.6782 0 Loop time of 0.713414 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.487865467 -377.678202651 -377.678202651 Force two-norm initial, final = 6.54763 6.84756e-09 Force max component initial, final = 4.31227 4.03805e-09 Final line search alpha, max atom move = 1 4.03805e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64962 | 0.64962 | 0.64962 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014161 | 0.014161 | 0.014161 | 0.0 | 1.99 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.0488 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70125 -376.80416 -376.80416 2978.2013 2057.5721 2929.8071 3947.2246 -376.80416 0 70200 -377.01465 -377.01465 19.916563 -15.567899 104.07923 -28.761639 -377.01465 0 70300 -377.01875 -377.01875 -2.2276236 6.2970522 -20.058524 7.0786011 -377.01875 0 70400 -377.01905 -377.01905 2.8711778 3.9147321 -1.5644426 6.2632439 -377.01905 0 70500 -377.01906 -377.01906 0.25532644 0.26502728 0.2580579 0.24289414 -377.01906 0 70571 -377.01906 -377.01906 0.00066301421 0.012788497 -0.020723801 0.0099243464 -377.01906 0 Loop time of 0.531276 on 1 procs for 446 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 = -376.804156365 -377.019057962 -377.019057962 Force two-norm initial, final = 7.14478 3.44727e-05 Force max component initial, final = 5.11158 2.69548e-05 Final line search alpha, max atom move = 1 2.69548e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45341 | 0.45341 | 0.45341 | 0.0 | 85.34 Neigh | 0.031502 | 0.031502 | 0.031502 | 0.0 | 5.93 Comm | 0.010782 | 0.010782 | 0.010782 | 0.0 | 2.03 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.09 Other | | 0.03501 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2730 ave 2730 max 2730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17792 Ave neighs/atom = 153.379 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70571 -376.25786 -376.25786 2684.6425 1615.8296 2503.8443 3934.2537 -376.25786 0 70600 -376.43085 -376.43085 -341.81807 142.57554 -184.87267 -983.15707 -376.43085 0 70700 -376.45747 -376.45747 -154.91879 -91.56537 -122.6179 -250.5731 -376.45747 0 70800 -376.45831 -376.45831 -23.336124 -24.693672 -19.262779 -26.05192 -376.45831 0 70900 -376.45842 -376.45842 -6.2737061 -6.6793265 -6.0387165 -6.1030754 -376.45842 0 71000 -376.45843 -376.45843 0.064960744 0.060237583 0.082285682 0.052358967 -376.45843 0 71100 -376.45843 -376.45843 -0.000393139 0.0010715618 -0.0013046704 -0.00094630848 -376.45843 0 71200 -376.45843 -376.45843 -2.8735962e-06 4.5146309e-05 -8.048203e-06 -4.5718895e-05 -376.45843 0 71300 -376.45843 -376.45843 1.8988816e-07 -7.0086928e-08 -1.9910899e-06 2.6308413e-06 -376.45843 0 Loop time of 0.87641 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 = -376.257857296 -376.458430208 -376.458430208 Force two-norm initial, final = 6.69555 4.35401e-09 Force max component initial, final = 5.12138 3.42488e-09 Final line search alpha, max atom move = 1 3.42488e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76162 | 0.76162 | 0.76162 | 0.0 | 86.90 Neigh | 0.03569 | 0.03569 | 0.03569 | 0.0 | 4.07 Comm | 0.017702 | 0.017702 | 0.017702 | 0.0 | 2.02 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.10 Other | | 0.06036 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2722 ave 2722 max 2722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71300 -375.87746 -375.87746 1869.8908 672.27611 1698.6565 3238.7397 -375.87746 0 71400 -376.01372 -376.01372 8.1363323 12.960214 -25.699844 37.148628 -376.01372 0 71500 -376.01528 -376.01528 -3.8945631 -4.1413591 -3.3190933 -4.2232369 -376.01528 0 71600 -376.01539 -376.01539 5.8552649 5.0035412 4.3446072 8.2176463 -376.01539 0 71700 -376.0154 -376.0154 -0.029063151 0.081429252 -0.073959651 -0.094659055 -376.0154 0 71800 -376.0154 -376.0154 0.0049099769 0.029096708 -0.0077497459 -0.0066170315 -376.0154 0 71876 -376.0154 -376.0154 0.0034109457 -0.00040706734 0.0011061177 0.0095337866 -376.0154 0 Loop time of 0.685258 on 1 procs for 576 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 = -375.877461814 -376.015397032 -376.015397032 Force two-norm initial, final = 5.14053 1.32569e-05 Force max component initial, final = 4.23859 1.24651e-05 Final line search alpha, max atom move = 1 1.24651e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59694 | 0.59694 | 0.59694 | 0.0 | 87.11 Neigh | 0.028656 | 0.028656 | 0.028656 | 0.0 | 4.18 Comm | 0.013914 | 0.013914 | 0.013914 | 0.0 | 2.03 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.09 Other | | 0.04499 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71876 -375.59235 -375.59235 1423.7577 575.84189 1188.1789 2507.2522 -375.59235 0 71900 -375.6804 -375.6804 -337.74196 -82.658074 -368.85103 -561.71676 -375.6804 0 72000 -375.6877 -375.6877 -1.6169337 -35.827383 23.738503 7.2380791 -375.6877 0 72100 -375.68825 -375.68825 -5.5385981 1.0147984 6.6506235 -24.281216 -375.68825 0 72200 -375.68833 -375.68833 0.43995134 -0.1101064 -0.1505016 1.580462 -375.68833 0 72300 -375.68833 -375.68833 0.077659052 0.24160462 0.58809938 -0.59672685 -375.68833 0 72400 -375.68833 -375.68833 0.0052110496 0.017378007 -0.006271448 0.0045265896 -375.68833 0 72470 -375.68833 -375.68833 0.00038624093 0.00060920385 0.00026330335 0.00028621559 -375.68833 0 Loop time of 0.680541 on 1 procs for 594 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 = -375.592349049 -375.688332797 -375.688332797 Force two-norm initial, final = 3.99394 1.1324e-06 Force max component initial, final = 3.29405 8.02584e-07 Final line search alpha, max atom move = 1 8.02584e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62042 | 0.62042 | 0.62042 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012647 | 0.012647 | 0.012647 | 0.0 | 1.86 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.10 Other | | 0.04666 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17652 ave 17652 max 17652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17652 Ave neighs/atom = 152.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72470 -375.4316 -375.4316 902.42876 388.65061 732.58254 1586.0531 -375.4316 0 72500 -375.49678 -375.49678 53.121748 -24.265133 148.87398 34.756394 -375.49678 0 72600 -375.50043 -375.50043 1.9349558 -0.52495905 5.9237565 0.40606999 -375.50043 0 72700 -375.50049 -375.50049 -0.15784366 0.98184105 -0.43129021 -1.0240818 -375.50049 0 72800 -375.5005 -375.5005 0.97726499 0.94773495 0.9032589 1.0808011 -375.5005 0 72900 -375.5005 -375.5005 -0.018919039 -0.0040806956 -0.045578742 -0.0070976794 -375.5005 0 73000 -375.5005 -375.5005 0.00082750169 0.0079545347 -0.0089800833 0.0035080537 -375.5005 0 73100 -375.5005 -375.5005 -1.3024648e-05 0.0010757291 -0.00098207315 -0.0001327299 -375.5005 0 73144 -375.5005 -375.5005 -1.0176381e-05 9.4453958e-06 -3.4325664e-05 -5.648873e-06 -375.5005 0 Loop time of 0.769237 on 1 procs for 674 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 = -375.431598907 -375.500495712 -375.500495712 Force two-norm initial, final = 2.64911 1.30664e-07 Force max component initial, final = 2.09012 4.53968e-08 Final line search alpha, max atom move = 1 4.53968e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69566 | 0.69566 | 0.69566 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015219 | 0.015219 | 0.015219 | 0.0 | 1.98 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.10 Other | | 0.05746 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73144 -375.39303 -375.39303 -148.58496 -959.04015 335.08675 178.1985 -375.39303 0 73200 -375.44149 -375.44149 -35.630764 -53.61586 -47.129958 -6.1464746 -375.44149 0 73300 -375.4418 -375.4418 5.8549182 2.6246283 9.4296709 5.5104554 -375.4418 0 73400 -375.44187 -375.44187 2.5522116 3.6002126 8.1361105 -4.0796883 -375.44187 0 73500 -375.44187 -375.44187 0.19179717 -0.84815907 0.0063315049 1.4172191 -375.44187 0 73600 -375.44187 -375.44187 -0.011974866 0.0038955431 -0.030863445 -0.0089566952 -375.44187 0 73636 -375.44187 -375.44187 0.0020052181 0.01692783 -0.02736753 0.016455354 -375.44187 0 Loop time of 0.576373 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.39302633 -375.44187345 -375.44187345 Force two-norm initial, final = 1.67311 4.8552e-05 Force max component initial, final = 1.26698 3.60991e-05 Final line search alpha, max atom move = 1 3.60991e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51885 | 0.51885 | 0.51885 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01064 | 0.01064 | 0.01064 | 0.0 | 1.85 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.09 Other | | 0.04625 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2716 ave 2716 max 2716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17636 Ave neighs/atom = 152.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73636 -375.44921 -375.44921 -371.70375 -579.12578 82.719203 -618.70466 -375.44921 0 73700 -375.63815 -375.63815 -1155.2423 -155.92448 -1834.0878 -1475.7145 -375.63815 0 73800 -375.85319 -375.85319 10.271756 57.121148 9.6343395 -35.94022 -375.85319 0 73900 -375.86249 -375.86249 -25.480834 -41.691198 40.805014 -75.556317 -375.86249 0 74000 -375.86282 -375.86282 19.571118 33.296873 4.17156 21.24492 -375.86282 0 74100 -375.86286 -375.86286 -0.38877569 -2.0827585 -0.24681472 1.1632461 -375.86286 0 74200 -375.86286 -375.86286 -0.021439889 -0.060927971 -0.015069411 0.011677716 -375.86286 0 74300 -375.86286 -375.86286 -0.0011125354 -0.010788433 0.0088246757 -0.0013738485 -375.86286 0 74400 -375.86286 -375.86286 4.3443078e-06 2.7325849e-05 -2.2403989e-05 8.111063e-06 -375.86286 0 74500 -375.86286 -375.86286 -7.5965262e-08 -9.7946038e-08 -9.147662e-08 -3.8473128e-08 -375.86286 0 74507 -375.86286 -375.86286 2.3240949e-08 3.24097e-09 3.5302455e-08 3.1179421e-08 -375.86286 0 Loop time of 1.01966 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.449206824 -375.86285628 -375.86285628 Force two-norm initial, final = 1.40051 6.32244e-11 Force max component initial, final = 0.816201 4.60364e-11 Final line search alpha, max atom move = 1 4.60364e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90761 | 0.90761 | 0.90761 | 0.0 | 89.01 Neigh | 0.022771 | 0.022771 | 0.022771 | 0.0 | 2.23 Comm | 0.019956 | 0.019956 | 0.019956 | 0.0 | 1.96 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.09 Other | | 0.06819 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2700 ave 2700 max 2700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17948 ave 17948 max 17948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17948 Ave neighs/atom = 154.724 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74507 -376.24807 -376.24807 -1222.6164 -640.90855 -121.64802 -2905.2925 -376.24807 0 74600 -376.37292 -376.37292 -50.345959 -53.561585 -66.291391 -31.184899 -376.37292 0 74700 -376.37375 -376.37375 -5.368481 9.3111592 -4.3948149 -21.021787 -376.37375 0 74800 -376.37383 -376.37383 -0.8849215 -0.83409638 -2.4693728 0.64870467 -376.37383 0 74900 -376.37383 -376.37383 0.011077907 0.0092769178 0.018392446 0.0055643568 -376.37383 0 75000 -376.37383 -376.37383 -0.00019330963 -0.00011765794 -0.00025548195 -0.00020678899 -376.37383 0 75100 -376.37383 -376.37383 9.9090057e-07 7.8113745e-07 1.0632486e-06 1.1283157e-06 -376.37383 0 75200 -376.37383 -376.37383 7.9432733e-09 1.2894165e-08 5.4830093e-09 5.4526456e-09 -376.37383 0 75225 -376.37383 -376.37383 1.5760266e-09 1.8808794e-09 6.1978405e-10 2.2274164e-09 -376.37383 0 Loop time of 0.811476 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.248070779 -376.373829179 -376.373829179 Force two-norm initial, final = 4.06568 4.67254e-12 Force max component initial, final = 3.78517 2.90386e-12 Final line search alpha, max atom move = 1 2.90386e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73855 | 0.73855 | 0.73855 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015552 | 0.015552 | 0.015552 | 0.0 | 1.92 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.10 Other | | 0.0564 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2699 ave 2699 max 2699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75225 -376.83884 -376.83884 -1808.5517 -1446.2169 -316.47933 -3662.9588 -376.83884 0 75300 -376.99278 -376.99278 -21.540306 -39.673076 26.724812 -51.672654 -376.99278 0 75400 -376.99894 -376.99894 52.021474 60.131378 84.18978 11.743264 -376.99894 0 75500 -376.99914 -376.99914 0.7645842 0.4919992 0.64983336 1.15192 -376.99914 0 75600 -376.99914 -376.99914 -0.78541745 -0.21885124 -1.0683625 -1.0690386 -376.99914 0 75700 -376.99914 -376.99914 -0.038905483 -0.0051503311 0.0066556484 -0.11822177 -376.99914 0 75800 -376.99914 -376.99914 -0.030406395 -0.024637066 -0.038426216 -0.028155902 -376.99914 0 75900 -376.99914 -376.99914 -0.0088674362 0.0078478586 -0.014534308 -0.019915859 -376.99914 0 76000 -376.99914 -376.99914 9.1752373e-05 7.9665538e-05 0.00010617 8.9421583e-05 -376.99914 0 76100 -376.99914 -376.99914 5.0732554e-08 6.5061496e-08 5.7465259e-08 2.9670908e-08 -376.99914 0 76200 -376.99914 -376.99914 -3.3861476e-09 1.9635214e-09 -9.9582472e-10 -1.1126139e-08 -376.99914 0 76254 -376.99914 -376.99914 -5.1741126e-10 -1.2715442e-09 -4.1119089e-10 1.3050131e-10 -376.99914 0 Loop time of 1.17519 on 1 procs for 1029 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 = -376.838835521 -376.999144262 -376.999144262 Force two-norm initial, final = 5.26557 2.5145e-12 Force max component initial, final = 4.75461 1.64242e-12 Final line search alpha, max atom move = 1 1.64242e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0662 | 1.0662 | 1.0662 | 0.0 | 90.73 Neigh | 0.0044463 | 0.0044463 | 0.0044463 | 0.0 | 0.38 Comm | 0.022013 | 0.022013 | 0.022013 | 0.0 | 1.87 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 0.15 Other | | 0.08058 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17588 ave 17588 max 17588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17588 Ave neighs/atom = 151.621 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76254 -376.91968 -376.91968 332.37083 -95.293117 276.9727 815.4329 -376.91968 0 76300 -376.92908 -376.92908 -2.0152884 -25.417501 7.0602877 12.311348 -376.92908 0 76400 -376.93001 -376.93001 5.033445 -2.3939687 18.030235 -0.53593107 -376.93001 0 76500 -376.93004 -376.93004 0.004700562 0.23045471 -0.43940858 0.22305555 -376.93004 0 76600 -376.93004 -376.93004 -0.14321195 -0.15285667 -0.18613407 -0.090645096 -376.93004 0 76700 -376.93004 -376.93004 -0.00011125002 -0.00025675696 0.0007534159 -0.000830409 -376.93004 0 76800 -376.93004 -376.93004 -8.5299442e-07 -7.8055032e-07 -1.3626844e-06 -4.1574857e-07 -376.93004 0 76900 -376.93004 -376.93004 2.2009781e-08 1.4129426e-08 1.17477e-08 4.0152217e-08 -376.93004 0 77000 -376.93004 -376.93004 -8.7176824e-10 6.9506487e-10 -3.5058779e-09 1.955083e-10 -376.93004 0 77013 -376.93004 -376.93004 -5.3144692e-10 -2.2430572e-09 5.0371734e-10 1.4499913e-10 -376.93004 0 Loop time of 0.859067 on 1 procs for 759 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 = -376.919680234 -376.930039986 -376.930039986 Force two-norm initial, final = 1.20034 3.35406e-12 Force max component initial, final = 1.05307 2.8994e-12 Final line search alpha, max atom move = 1 2.8994e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78409 | 0.78409 | 0.78409 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016038 | 0.016038 | 0.016038 | 0.0 | 1.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.10 Other | | 0.05791 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17844 ave 17844 max 17844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17844 Ave neighs/atom = 153.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77013 -377.43188 -377.43188 -1525.7683 -1214.9981 -193.73276 -3168.5741 -377.43188 0 77100 -377.58598 -377.58598 38.267071 28.634809 44.552968 41.613437 -377.58598 0 77200 -377.58947 -377.58947 33.756173 76.975626 5.2784015 19.01449 -377.58947 0 77300 -377.5897 -377.5897 -1.0940051 -2.08869 -0.007381355 -1.1859438 -377.5897 0 77400 -377.5897 -377.5897 0.16173718 -0.20547083 0.49232556 0.19835682 -377.5897 0 77500 -377.5897 -377.5897 0.016945231 -0.0029981759 0.034975254 0.018858616 -377.5897 0 77529 -377.5897 -377.5897 3.3269309e-05 7.1545406e-05 0.00056846318 -0.00054020066 -377.5897 0 Loop time of 0.602821 on 1 procs for 516 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.431875129 -377.589703893 -377.589703893 Force two-norm initial, final = 4.53168 3.12429e-06 Force max component initial, final = 4.09526 7.34379e-07 Final line search alpha, max atom move = 1 7.34379e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54499 | 0.54499 | 0.54499 | 0.0 | 90.41 Neigh | 0.0058599 | 0.0058599 | 0.0058599 | 0.0 | 0.97 Comm | 0.011228 | 0.011228 | 0.011228 | 0.0 | 1.86 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.09 Other | | 0.04009 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 12 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77529 -378.01954 -378.01954 -1696.87 -1799.066 -346.2545 -2945.2895 -378.01954 0 77600 -378.17569 -378.17569 18.038808 30.233223 -29.091661 52.974861 -378.17569 0 77700 -378.19783 -378.19783 105.71783 207.77419 395.50066 -286.12138 -378.19783 0 77800 -378.20045 -378.20045 -4.8813718 -6.3395155 -12.006711 3.7021113 -378.20045 0 77900 -378.20087 -378.20087 0.10857196 0.037784783 0.1442541 0.14367701 -378.20087 0 78000 -378.20087 -378.20087 0.0014460426 0.001755698 0.001389475 0.0011929549 -378.20087 0 78100 -378.20087 -378.20087 4.9494688e-06 -3.7567798e-05 1.6420021e-06 5.0774202e-05 -378.20087 0 78193 -378.20087 -378.20087 -3.9424673e-08 -3.9359138e-08 -3.7895995e-07 3.0004507e-07 -378.20087 0 Loop time of 0.77941 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.019538694 -378.200871816 -378.200871816 Force two-norm initial, final = 4.5632 8.48139e-10 Force max component initial, final = 3.78953 4.84096e-10 Final line search alpha, max atom move = 1 4.84096e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67912 | 0.67912 | 0.67912 | 0.0 | 87.13 Neigh | 0.032681 | 0.032681 | 0.032681 | 0.0 | 4.19 Comm | 0.01537 | 0.01537 | 0.01537 | 0.0 | 1.97 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.05137 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18220 ave 18220 max 18220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18220 Ave neighs/atom = 157.069 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78193 -378.6409 -378.6409 -2266.4845 -3128.9359 -711.94931 -2958.5683 -378.6409 0 78200 -378.73016 -378.73016 31.378514 34.157953 1672.7431 -1612.7656 -378.73016 0 78300 -380.90304 -380.90304 -483.17754 -209.4361 -946.55404 -293.54247 -380.90304 0 78400 -381.0096 -381.0096 -161.08218 -342.25699 -19.257191 -121.73235 -381.0096 0 78500 -381.01065 -381.01065 2.3462347 1.916952 5.2175828 -0.095830693 -381.01065 0 78600 -381.01065 -381.01065 -0.11093279 -0.038017133 -0.0029541193 -0.29182711 -381.01065 0 78700 -381.01065 -381.01065 -0.073648498 -0.072767132 -0.06251576 -0.085662603 -381.01065 0 78800 -381.01065 -381.01065 -0.0036928816 -0.0027842134 -0.0048675513 -0.0034268801 -381.01065 0 78900 -381.01065 -381.01065 2.8750465e-05 2.6784288e-05 3.0872919e-05 2.8594188e-05 -381.01065 0 78928 -381.01065 -381.01065 -1.9296491e-05 -1.974066e-05 -2.091087e-05 -1.7237943e-05 -381.01065 0 Loop time of 0.901411 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.640897478 -381.010651692 -381.010651692 Force two-norm initial, final = 5.63413 4.2769e-08 Force max component initial, final = 3.99629 2.60767e-08 Final line search alpha, max atom move = 1 2.60767e-08 Iterations, force evaluations = 735 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79222 | 0.79222 | 0.79222 | 0.0 | 87.89 Neigh | 0.03213 | 0.03213 | 0.03213 | 0.0 | 3.56 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 1.99 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.09 Other | | 0.05807 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18028 ave 18028 max 18028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18028 Ave neighs/atom = 155.414 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78928 -381.59627 -381.59627 -2112.2499 -4838.811 -298.06055 -1199.8781 -381.59627 0 79000 -381.73731 -381.73731 18.908074 42.460981 -2.555408 16.818649 -381.73731 0 79100 -381.73867 -381.73867 5.6924826 21.668088 -13.687238 9.0965975 -381.73867 0 79200 -381.73874 -381.73874 -1.3287363 -1.7341742 -2.3014108 0.049376183 -381.73874 0 79300 -381.73874 -381.73874 -0.0047847922 -0.0098730149 -0.023622264 0.019140902 -381.73874 0 79400 -381.73874 -381.73874 0.00014598989 6.4007584e-05 0.00026377599 0.0001101861 -381.73874 0 79472 -381.73874 -381.73874 4.8322588e-05 5.9554195e-05 5.2803145e-05 3.2610423e-05 -381.73874 0 Loop time of 0.630071 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.59627478 -381.738740259 -381.738740259 Force two-norm initial, final = 6.29273 1.07484e-07 Force max component initial, final = 6.04153 7.4631e-08 Final line search alpha, max atom move = 1 7.4631e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57454 | 0.57454 | 0.57454 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011598 | 0.011598 | 0.011598 | 0.0 | 1.84 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.11 Other | | 0.04313 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18324 ave 18324 max 18324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18324 Ave neighs/atom = 157.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79472 -382.16184 -382.16184 -1800.4228 -3271.1594 -852.05818 -1278.0509 -382.16184 0 79500 -382.2494 -382.2494 142.94955 393.18691 82.721486 -47.059735 -382.2494 0 79600 -382.25608 -382.25608 16.855317 26.908014 20.232068 3.4258686 -382.25608 0 79700 -382.25616 -382.25616 7.8834698 -6.8943176 13.799728 16.744999 -382.25616 0 79800 -382.25616 -382.25616 -0.28770465 -0.013617185 -0.61433469 -0.23516208 -382.25616 0 79900 -382.25616 -382.25616 -0.0056661116 -0.0044718121 -0.0034622901 -0.0090642324 -382.25616 0 80000 -382.25616 -382.25616 -9.8116346e-06 0.00049040821 -0.00052237852 2.5354091e-06 -382.25616 0 80100 -382.25616 -382.25616 4.3198707e-06 5.8586142e-06 9.4481341e-06 -2.3471361e-06 -382.25616 0 80183 -382.25616 -382.25616 -5.1416952e-08 -3.0450422e-08 -5.4704657e-08 -6.9095778e-08 -382.25616 0 Loop time of 0.809234 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.161840637 -382.256164759 -382.256164759 Force two-norm initial, final = 4.5455 1.17274e-10 Force max component initial, final = 4.06285 8.53745e-11 Final line search alpha, max atom move = 1 8.53745e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74118 | 0.74118 | 0.74118 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014362 | 0.014362 | 0.014362 | 0.0 | 1.77 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.10 Other | | 0.05279 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2627 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18432 ave 18432 max 18432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18432 Ave neighs/atom = 158.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80183 -382.60083 -382.60083 -1483.5524 -1689.8837 -1093.4434 -1667.3301 -382.60083 0 80200 -382.69257 -382.69257 -153.11535 16.193608 -214.54617 -260.99349 -382.69257 0 80300 -382.7126 -382.7126 -39.413925 1.7845716 -97.138697 -22.887649 -382.7126 0 80400 -382.71331 -382.71331 -27.705587 -27.787234 -25.49768 -29.831847 -382.71331 0 80500 -382.71334 -382.71334 2.1488959 1.9401407 2.0201598 2.4863872 -382.71334 0 80600 -382.71334 -382.71334 0.0018533769 -0.095266447 0.030765145 0.070061433 -382.71334 0 80700 -382.71334 -382.71334 -0.015672473 0.006480453 -0.017478784 -0.036019087 -382.71334 0 80800 -382.71334 -382.71334 -0.0010912102 0.0048742732 -0.00083884795 -0.0073090558 -382.71334 0 80900 -382.71334 -382.71334 -0.00072318805 -0.00073297019 -0.00089441952 -0.00054217443 -382.71334 0 81000 -382.71334 -382.71334 2.6086111e-07 3.5047751e-07 2.9955772e-07 1.3254809e-07 -382.71334 0 81073 -382.71334 -382.71334 -1.1764651e-09 -2.3517171e-09 7.9998339e-10 -1.9776615e-09 -382.71334 0 Loop time of 1.01749 on 1 procs for 890 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 = -382.600833717 -382.713341778 -382.713341778 Force two-norm initial, final = 3.31629 5.38859e-12 Force max component initial, final = 2.08873 2.8925e-12 Final line search alpha, max atom move = 1 2.8925e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93042 | 0.93042 | 0.93042 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018892 | 0.018892 | 0.018892 | 0.0 | 1.86 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.10 Other | | 0.06696 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18520 ave 18520 max 18520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18520 Ave neighs/atom = 159.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81073 -382.99675 -382.99675 -1417.4771 -873.25003 -1345.4163 -2033.765 -382.99675 0 81100 -383.17099 -383.17099 -123.62405 -38.283609 55.637667 -388.2262 -383.17099 0 81200 -383.21523 -383.21523 16.704303 6.1653953 -2.8474223 46.794936 -383.21523 0 81300 -383.21643 -383.21643 -3.8677527 -10.133711 -5.8468807 4.3773338 -383.21643 0 81400 -383.2165 -383.2165 0.29358411 -0.096341064 0.59553168 0.38156171 -383.2165 0 81477 -383.2165 -383.2165 -0.011457895 -0.0080100198 -0.023878299 -0.002485366 -383.2165 0 Loop time of 0.503553 on 1 procs for 404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.996751036 -383.216500644 -383.216500644 Force two-norm initial, final = 3.31312 3.83686e-05 Force max component initial, final = 2.50128 2.91729e-05 Final line search alpha, max atom move = 1 2.91729e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43182 | 0.43182 | 0.43182 | 0.0 | 85.75 Neigh | 0.029392 | 0.029392 | 0.029392 | 0.0 | 5.84 Comm | 0.010118 | 0.010118 | 0.010118 | 0.0 | 2.01 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.09 Other | | 0.03169 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18844 ave 18844 max 18844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18844 Ave neighs/atom = 162.448 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81477 -383.50997 -383.50997 -2023.1286 -859.13002 -1582.0328 -3628.223 -383.50997 0 81500 -383.89247 -383.89247 223.62507 139.4753 379.98672 151.41318 -383.89247 0 81600 -384.01238 -384.01238 -219.38052 -254.74275 -210.12843 -193.27039 -384.01238 0 81700 -384.01524 -384.01524 -17.242487 -34.384375 -2.2264091 -15.116678 -384.01524 0 81800 -384.01528 -384.01528 0.068695873 0.083387906 -0.78937972 0.91207943 -384.01528 0 81900 -384.01528 -384.01528 -0.040691764 -0.026861888 -0.049109365 -0.046104039 -384.01528 0 82000 -384.01528 -384.01528 4.3660031e-05 -2.6614544e-05 4.8067846e-05 0.00010952679 -384.01528 0 82100 -384.01528 -384.01528 -2.6880982e-08 -1.8696747e-08 -8.4612051e-09 -5.3484993e-08 -384.01528 0 82163 -384.01528 -384.01528 3.4131678e-10 2.81499e-10 5.0479384e-10 2.3765749e-10 -384.01528 0 Loop time of 0.832355 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.509968233 -384.015284108 -384.015284108 Force two-norm initial, final = 5.12301 3.21921e-12 Force max component initial, final = 4.43812 9.62257e-13 Final line search alpha, max atom move = 1 9.62257e-13 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75509 | 0.75509 | 0.75509 | 0.0 | 90.72 Neigh | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.04 Comm | 0.01456 | 0.01456 | 0.01456 | 0.0 | 1.75 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.09 Other | | 0.06143 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18864 ave 18864 max 18864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18864 Ave neighs/atom = 162.621 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82163 -384.42888 -384.42888 -1688.7953 -1272.5217 -1223.8376 -2570.0267 -384.42888 0 82200 -384.72445 -384.72445 -64.707464 -98.508075 52.522342 -148.13666 -384.72445 0 82300 -384.72834 -384.72834 -0.12962047 -0.45933129 0.24699541 -0.17652553 -384.72834 0 82400 -384.72836 -384.72836 0.67373777 1.2268645 0.2887769 0.50557195 -384.72836 0 82500 -384.72836 -384.72836 0.18529554 -0.027151312 0.29993783 0.2831001 -384.72836 0 82600 -384.72836 -384.72836 0.0011936198 0.001774199 0.00056615398 0.0012405063 -384.72836 0 82700 -384.72836 -384.72836 6.4311979e-05 3.8371429e-05 9.1661843e-05 6.2902664e-05 -384.72836 0 82791 -384.72836 -384.72836 -4.9634843e-08 2.482468e-09 -2.2481025e-07 7.3423257e-08 -384.72836 0 Loop time of 0.747679 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.428882394 -384.728363579 -384.728363579 Force two-norm initial, final = 4.0801 3.58683e-10 Force max component initial, final = 3.12395 2.72276e-10 Final line search alpha, max atom move = 1 2.72276e-10 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68369 | 0.68369 | 0.68369 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 1.79 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.10 Other | | 0.0498 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18848 ave 18848 max 18848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18848 Ave neighs/atom = 162.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82791 -384.72933 -384.72933 153.08368 326.00282 523.24989 -390.00166 -384.72933 0 82800 -384.898 -384.898 -329.82906 -972.89589 -584.34741 567.75612 -384.898 0 82900 -384.91642 -384.91642 0.0050017426 -5.9985705 6.4089135 -0.39533773 -384.91642 0 83000 -384.9171 -384.9171 13.97258 6.440674 28.69475 6.7823166 -384.9171 0 83100 -384.91711 -384.91711 -0.19015159 -0.23263594 -0.091910832 -0.245908 -384.91711 0 83200 -384.91711 -384.91711 -0.0005413464 -0.00032332049 -0.001430899 0.00013018029 -384.91711 0 83300 -384.91711 -384.91711 -7.8208246e-08 -8.7052772e-08 -1.0421139e-07 -4.336058e-08 -384.91711 0 83318 -384.91711 -384.91711 9.6297385e-08 6.5889381e-08 1.1867756e-07 1.0432521e-07 -384.91711 0 Loop time of 0.624803 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.729329366 -384.917111084 -384.917111084 Force two-norm initial, final = 1.55792 2.07466e-10 Force max component initial, final = 0.633697 1.43639e-10 Final line search alpha, max atom move = 1 1.43639e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57284 | 0.57284 | 0.57284 | 0.0 | 91.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011092 | 0.011092 | 0.011092 | 0.0 | 1.78 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.10 Other | | 0.04014 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18892 ave 18892 max 18892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18892 Ave neighs/atom = 162.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83318 -384.23366 -384.23366 2167.8119 2030.519 2371.7852 2101.1315 -384.23366 0 83400 -384.46561 -384.46561 -94.617978 29.744946 -113.93064 -199.66824 -384.46561 0 83500 -384.46838 -384.46838 -3.0307287 1.7626999 -5.2888008 -5.566085 -384.46838 0 83600 -384.46838 -384.46838 -0.20371374 -0.52288636 -0.041811112 -0.046443734 -384.46838 0 83700 -384.46838 -384.46838 0.0051773339 0.0584185 -0.014808417 -0.028078081 -384.46838 0 83741 -384.46838 -384.46838 9.5304893e-06 0.000633053 0.0020501105 -0.002654572 -384.46838 0 Loop time of 0.5104 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.233657575 -384.46838396 -384.46838396 Force two-norm initial, final = 4.76222 4.23595e-06 Force max component initial, final = 2.86975 3.20024e-06 Final line search alpha, max atom move = 1 3.20024e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46795 | 0.46795 | 0.46795 | 0.0 | 91.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090859 | 0.0090859 | 0.0090859 | 0.0 | 1.78 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.09 Other | | 0.03281 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18872 ave 18872 max 18872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18872 Ave neighs/atom = 162.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83741 -383.21947 -383.21947 3520.2468 3016.8026 3566.5957 3977.342 -383.21947 0 83800 -383.54452 -383.54452 -243.62681 -268.34417 -177.17285 -285.36342 -383.54452 0 83900 -383.54616 -383.54616 -3.2339801 0.6240203 -1.7702369 -8.5557237 -383.54616 0 84000 -383.54616 -383.54616 -0.73125449 -0.55585713 -0.58375691 -1.0541494 -383.54616 0 84100 -383.54616 -383.54616 0.07330781 0.059375825 0.10238437 0.058163237 -383.54616 0 84200 -383.54616 -383.54616 -6.9696568e-05 9.6327638e-05 -0.00056084841 0.00025543107 -383.54616 0 84300 -383.54616 -383.54616 -3.5799275e-08 6.8522972e-08 5.5451917e-07 -7.3043997e-07 -383.54616 0 84386 -383.54616 -383.54616 2.3039949e-09 1.8020579e-09 1.5206439e-09 3.5892829e-09 -383.54616 0 Loop time of 0.760764 on 1 procs for 645 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 = -383.219472536 -383.546164807 -383.546164807 Force two-norm initial, final = 7.65658 7.41466e-12 Force max component initial, final = 4.82099 4.33504e-12 Final line search alpha, max atom move = 1 4.33504e-12 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68307 | 0.68307 | 0.68307 | 0.0 | 89.79 Neigh | 0.013873 | 0.013873 | 0.013873 | 0.0 | 1.82 Comm | 0.014018 | 0.014018 | 0.014018 | 0.0 | 1.84 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.09 Other | | 0.04897 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18948 ave 18948 max 18948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18948 Ave neighs/atom = 163.345 Neighbor list builds = 28 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84386 -381.99361 -381.99361 4757.5475 4926.195 3867.9479 5478.4996 -381.99361 0 84400 -382.32874 -382.32874 -504.82522 -910.26527 -380.55874 -223.65166 -382.32874 0 84500 -382.36717 -382.36717 20.516206 28.978307 14.270776 18.299535 -382.36717 0 84600 -382.36799 -382.36799 0.39087348 -0.4756709 -0.70367051 2.3519619 -382.36799 0 84700 -382.36799 -382.36799 -0.22122217 -0.16957803 -0.45623763 -0.037850837 -382.36799 0 84800 -382.36799 -382.36799 4.9522035e-05 -0.00010306073 9.0939517e-05 0.00016068732 -382.36799 0 84900 -382.36799 -382.36799 2.7378004e-09 -2.9200153e-08 3.8023407e-08 -6.0985252e-10 -382.36799 0 84990 -382.36799 -382.36799 1.3654905e-09 1.9462744e-09 3.7745962e-09 -1.624399e-09 -382.36799 0 Loop time of 0.747743 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.993609727 -382.367992182 -382.367992182 Force two-norm initial, final = 10.3504 6.41855e-12 Force max component initial, final = 6.66346 4.63023e-12 Final line search alpha, max atom move = 1 4.63023e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66151 | 0.66151 | 0.66151 | 0.0 | 88.47 Neigh | 0.021428 | 0.021428 | 0.021428 | 0.0 | 2.87 Comm | 0.014601 | 0.014601 | 0.014601 | 0.0 | 1.95 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.09 Other | | 0.04938 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18492 ave 18492 max 18492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18492 Ave neighs/atom = 159.414 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84990 -380.61626 -380.61626 5887.5991 9017.6911 3112.3561 5532.7501 -380.61626 0 85000 -380.89357 -380.89357 -353.27909 -41.766878 -231.03653 -787.03387 -380.89357 0 85100 -380.94504 -380.94504 98.991821 112.47006 115.95215 68.55326 -380.94504 0 85200 -380.94578 -380.94578 5.8395846 10.334042 14.337174 -7.152462 -380.94578 0 85300 -380.9458 -380.9458 -0.77871971 -0.57608757 -0.10213253 -1.657939 -380.9458 0 85400 -380.9458 -380.9458 -0.18933137 -0.145613 -0.22048953 -0.20189158 -380.9458 0 85500 -380.9458 -380.9458 -0.00026065173 0.00014345885 -0.00012819105 -0.00079722299 -380.9458 0 85599 -380.9458 -380.9458 -3.5757797e-07 -8.0002559e-08 -3.6841743e-07 -6.2431392e-07 -380.9458 0 Loop time of 0.721631 on 1 procs for 609 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 = -380.61625841 -380.945801628 -380.945801628 Force two-norm initial, final = 13.6499 1.06823e-09 Force max component initial, final = 11.0385 7.70687e-10 Final line search alpha, max atom move = 1 7.70687e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65983 | 0.65983 | 0.65983 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0131 | 0.0131 | 0.0131 | 0.0 | 1.82 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.11 Other | | 0.04777 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18640 ave 18640 max 18640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18640 Ave neighs/atom = 160.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85599 -378.5914 -378.5914 6565.7761 13251.968 1789.4079 4655.9524 -378.5914 0 85600 -378.67352 -378.67352 -2690.2495 2036.1704 -6342.2153 -3764.7036 -378.67352 0 85700 -378.97268 -378.97268 39.009128 73.149587 -6.1872466 50.065043 -378.97268 0 85800 -379.10136 -379.10136 49.413797 79.600077 -48.815048 117.45636 -379.10136 0 85900 -379.11148 -379.11148 -68.640387 47.788157 -116.6004 -137.10892 -379.11148 0 86000 -379.11209 -379.11209 7.9854675 19.258288 -13.014103 17.712218 -379.11209 0 86100 -379.11215 -379.11215 10.205047 1.0195262 22.710175 6.8854408 -379.11215 0 86200 -379.11215 -379.11215 -0.28340847 -0.06434578 -0.22828281 -0.55759683 -379.11215 0 86300 -379.11215 -379.11215 -0.071022715 -0.083497518 -0.14236467 0.012794039 -379.11215 0 86320 -379.11215 -379.11215 -0.025689657 -0.034907072 -0.0045152086 -0.037646691 -379.11215 0 Loop time of 0.882591 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.591402103 -379.11214853 -379.11214853 Force two-norm initial, final = 17.5616 8.63975e-05 Force max component initial, final = 16.3682 4.66664e-05 Final line search alpha, max atom move = 1 4.66664e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76858 | 0.76858 | 0.76858 | 0.0 | 87.08 Neigh | 0.04016 | 0.04016 | 0.04016 | 0.0 | 4.55 Comm | 0.017951 | 0.017951 | 0.017951 | 0.0 | 2.03 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.09 Other | | 0.05492 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18624 ave 18624 max 18624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18624 Ave neighs/atom = 160.552 Neighbor list builds = 75 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86320 -377.39226 -377.39226 4538.0358 9000.355 444.67747 4169.0749 -377.39226 0 86400 -378.06516 -378.06516 -29.021914 -206.02996 9.0411247 109.92309 -378.06516 0 86500 -378.09376 -378.09376 -126.58265 2.2796651 -255.34378 -126.68383 -378.09376 0 86600 -378.10179 -378.10179 37.260897 51.95258 49.597056 10.233056 -378.10179 0 86700 -378.10242 -378.10242 18.459516 42.698046 -6.0859325 18.766434 -378.10242 0 86800 -378.10251 -378.10251 -1.908353 -4.219485 0.6242431 -2.1298173 -378.10251 0 86900 -378.10252 -378.10252 0.773802 0.42645393 0.51909224 1.3758598 -378.10252 0 87000 -378.10252 -378.10252 -0.00010797677 -0.0026541637 0.003338147 -0.0010079136 -378.10252 0 87059 -378.10252 -378.10252 -7.9752195e-06 -1.4955063e-05 1.2299279e-05 -2.1269875e-05 -378.10252 0 Loop time of 0.859111 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.392263668 -378.102515355 -378.102515355 Force two-norm initial, final = 12.7156 1.66059e-07 Force max component initial, final = 11.3236 4.04427e-08 Final line search alpha, max atom move = 1 4.04427e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7826 | 0.7826 | 0.7826 | 0.0 | 91.09 Neigh | 0.003701 | 0.003701 | 0.003701 | 0.0 | 0.43 Comm | 0.015723 | 0.015723 | 0.015723 | 0.0 | 1.83 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.10 Other | | 0.0561 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18016 ave 18016 max 18016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18016 Ave neighs/atom = 155.31 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87059 -376.88076 -376.88076 2633.4503 4047.2111 -322.60535 4175.7451 -376.88076 0 87100 -377.31082 -377.31082 36.473294 0.3686584 117.96673 -8.915512 -377.31082 0 87200 -377.39047 -377.39047 -99.192697 -10.82212 -90.573928 -196.18204 -377.39047 0 87300 -377.39416 -377.39416 3.6503594 6.8735887 -2.456626 6.5341154 -377.39416 0 87400 -377.3943 -377.3943 -3.6684975 0.56290872 3.5516966 -15.120098 -377.3943 0 87500 -377.39431 -377.39431 0.57684266 0.51636737 0.67566845 0.53849217 -377.39431 0 87600 -377.39431 -377.39431 0.10016795 0.2407017 -0.013664961 0.073467099 -377.39431 0 87700 -377.39431 -377.39431 0.040702495 0.054765899 0.014613663 0.052727924 -377.39431 0 87800 -377.39431 -377.39431 -0.024538858 -0.062330224 0.065095483 -0.076381834 -377.39431 0 87900 -377.39431 -377.39431 -0.0020616505 -0.0031187064 -0.0024967679 -0.00056947728 -377.39431 0 88000 -377.39431 -377.39431 9.323213e-06 2.9594695e-05 -6.2190444e-05 6.0565389e-05 -377.39431 0 88100 -377.39431 -377.39431 1.8230568e-05 2.2744483e-05 2.0023259e-05 1.1923962e-05 -377.39431 0 88200 -377.39431 -377.39431 -2.6993516e-09 1.6782317e-08 -1.1746244e-08 -1.3134127e-08 -377.39431 0 88300 -377.39431 -377.39431 -2.8141158e-10 -3.2031316e-09 3.4034288e-09 -1.0445319e-09 -377.39431 0 88330 -377.39431 -377.39431 2.6437207e-10 4.4157141e-09 4.6774963e-10 -4.0903475e-09 -377.39431 0 Loop time of 1.47773 on 1 procs for 1271 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 = -376.880763677 -377.394306391 -377.394306391 Force two-norm initial, final = 7.78743 8.38692e-12 Force max component initial, final = 5.31899 5.69972e-12 Final line search alpha, max atom move = 1 5.69972e-12 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3089 | 1.3089 | 1.3089 | 0.0 | 88.58 Neigh | 0.040439 | 0.040439 | 0.040439 | 0.0 | 2.74 Comm | 0.028938 | 0.028938 | 0.028938 | 0.0 | 1.96 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.10 Other | | 0.09779 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17580 ave 17580 max 17580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17580 Ave neighs/atom = 151.552 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88330 -376.50634 -376.50634 1529.7859 1464.9468 -253.28657 3377.6974 -376.50634 0 88400 -376.76123 -376.76123 -2.5652311 -157.05084 240.84428 -91.489132 -376.76123 0 88500 -376.7752 -376.7752 34.690378 26.00132 17.917079 60.152735 -376.7752 0 88600 -376.77576 -376.77576 11.179062 -26.602741 53.334648 6.8052794 -376.77576 0 88700 -376.77582 -376.77582 0.10927076 0.67399544 0.30412683 -0.65031 -376.77582 0 88800 -376.77582 -376.77582 -0.012036823 -0.0048562888 0.021809905 -0.053064085 -376.77582 0 88900 -376.77582 -376.77582 -0.00014598723 -0.00015063256 -0.00036315547 7.5826341e-05 -376.77582 0 89000 -376.77582 -376.77582 2.5702787e-06 2.1496844e-06 3.0887918e-06 2.4723599e-06 -376.77582 0 89100 -376.77582 -376.77582 -2.9536931e-08 -3.1530065e-08 -3.3368244e-08 -2.3712485e-08 -376.77582 0 89200 -376.77582 -376.77582 4.4989113e-09 4.6649758e-09 -1.9894751e-09 1.0821233e-08 -376.77582 0 Loop time of 1.02445 on 1 procs for 870 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 = -376.506336294 -376.775818492 -376.775818492 Force two-norm initial, final = 5.18198 1.88276e-11 Force max component initial, final = 4.33184 1.38589e-11 Final line search alpha, max atom move = 1 1.38589e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89667 | 0.89667 | 0.89667 | 0.0 | 87.53 Neigh | 0.037502 | 0.037502 | 0.037502 | 0.0 | 3.66 Comm | 0.020302 | 0.020302 | 0.020302 | 0.0 | 1.98 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.10 Other | | 0.06877 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89200 -376.00715 -376.00715 1358.387 1036.5406 -207.91153 3246.5319 -376.00715 0 89300 -376.24248 -376.24248 119.05373 326.30667 309.08395 -278.22944 -376.24248 0 89400 -376.24578 -376.24578 -13.228014 -22.19245 -29.182186 11.690596 -376.24578 0 89500 -376.24584 -376.24584 0.30275656 -0.081054238 0.78237751 0.20694642 -376.24584 0 89600 -376.24584 -376.24584 -0.031996096 -0.034394892 -0.048876924 -0.012716473 -376.24584 0 89700 -376.24584 -376.24584 0.0058217707 0.0023933315 0.0071658442 0.0079061362 -376.24584 0 89800 -376.24584 -376.24584 -7.8323792e-05 -0.0001280968 -1.5824531e-05 -9.1050042e-05 -376.24584 0 89900 -376.24584 -376.24584 -1.1619245e-06 -3.6917751e-06 -3.5263184e-06 3.7323199e-06 -376.24584 0 89941 -376.24584 -376.24584 -4.1816323e-09 -6.8618607e-09 -3.7992569e-08 3.2309533e-08 -376.24584 0 Loop time of 0.823773 on 1 procs for 741 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 = -376.007150477 -376.245843039 -376.245843039 Force two-norm initial, final = 4.91019 2.19929e-10 Force max component initial, final = 4.1786 5.12659e-11 Final line search alpha, max atom move = 1 5.12659e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7513 | 0.7513 | 0.7513 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015543 | 0.015543 | 0.015543 | 0.0 | 1.89 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.10 Other | | 0.05595 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17892 ave 17892 max 17892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17892 Ave neighs/atom = 154.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89941 -375.70868 -375.70868 936.77203 469.41645 -490.69731 2831.597 -375.70868 0 90000 -375.90389 -375.90389 10.48139 -14.869639 2.9240427 43.389766 -375.90389 0 90100 -375.90951 -375.90951 9.8658331 -15.9687 15.385314 30.180885 -375.90951 0 90200 -375.90984 -375.90984 -2.5880688 4.5527124 -12.85321 0.53629128 -375.90984 0 90300 -375.90986 -375.90986 -0.01144101 0.033432846 -0.041825129 -0.025930747 -375.90986 0 90400 -375.90986 -375.90986 0.00076983253 0.00068917139 0.0019221528 -0.00030182662 -375.90986 0 90500 -375.90986 -375.90986 -1.9175176e-06 2.6321035e-06 3.529163e-06 -1.1913819e-05 -375.90986 0 90600 -375.90986 -375.90986 -2.8880478e-08 -2.9084199e-08 -2.1659686e-08 -3.589755e-08 -375.90986 0 90663 -375.90986 -375.90986 -2.7283394e-09 1.5274453e-08 -3.9196013e-09 -1.953987e-08 -375.90986 0 Loop time of 0.847783 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.708676326 -375.909863264 -375.909863264 Force two-norm initial, final = 4.30214 3.30048e-11 Force max component initial, final = 3.65465 2.52062e-11 Final line search alpha, max atom move = 1 2.52062e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77133 | 0.77133 | 0.77133 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018452 | 0.018452 | 0.018452 | 0.0 | 2.18 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.09 Other | | 0.05708 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17904 ave 17904 max 17904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17904 Ave neighs/atom = 154.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90663 -375.61799 -375.61799 959.81919 963.65416 -320.50928 2236.3127 -375.61799 0 90700 -375.77237 -375.77237 -1.4347702 240.73066 -346.62429 101.58932 -375.77237 0 90800 -375.78888 -375.78888 -26.254109 32.382866 -108.252 -2.8931939 -375.78888 0 90900 -375.79082 -375.79082 -9.3636209 -17.083868 5.835246 -16.842241 -375.79082 0 91000 -375.79092 -375.79092 -0.27943686 -0.55044544 0.50213198 -0.78999712 -375.79092 0 91100 -375.79092 -375.79092 -0.0010468995 -0.0033413766 -0.0051878149 0.005388493 -375.79092 0 91200 -375.79092 -375.79092 -0.00016506981 -0.00015865686 -0.00018586264 -0.00015068993 -375.79092 0 91226 -375.79092 -375.79092 -1.9961185e-05 2.0238569e-05 -1.323647e-05 -6.6885654e-05 -375.79092 0 Loop time of 0.634607 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.617993317 -375.790916347 -375.790916347 Force two-norm initial, final = 3.67232 1.05852e-07 Force max component initial, final = 2.89336 8.65346e-08 Final line search alpha, max atom move = 1 8.65346e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57254 | 0.57254 | 0.57254 | 0.0 | 90.22 Neigh | 0.0023978 | 0.0023978 | 0.0023978 | 0.0 | 0.38 Comm | 0.011678 | 0.011678 | 0.011678 | 0.0 | 1.84 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.10 Other | | 0.04723 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91226 -375.71697 -375.71697 924.20864 1448.0536 -266.89224 1591.4646 -375.71697 0 91300 -375.83782 -375.83782 -15.80034 59.470292 -62.985454 -43.885859 -375.83782 0 91400 -375.84535 -375.84535 -12.565339 -35.988232 -8.2733639 6.5655777 -375.84535 0 91500 -375.84545 -375.84545 2.3886714 2.6061335 2.6497397 1.910141 -375.84545 0 91600 -375.84545 -375.84545 0.1129477 0.097457347 0.12762517 0.11376059 -375.84545 0 91700 -375.84545 -375.84545 0.011618561 0.018595486 0.026963562 -0.010703365 -375.84545 0 91800 -375.84545 -375.84545 0.00045108062 -7.8494687e-05 0.00074925908 0.00068247747 -375.84545 0 91895 -375.84545 -375.84545 -5.9095945e-06 -9.94121e-06 -3.7134129e-06 -4.0741606e-06 -375.84545 0 Loop time of 0.754613 on 1 procs for 669 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 = -375.716973894 -375.845452886 -375.845452886 Force two-norm initial, final = 3.15412 1.57672e-08 Force max component initial, final = 2.06741 1.29396e-08 Final line search alpha, max atom move = 1 1.29396e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68868 | 0.68868 | 0.68868 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014003 | 0.014003 | 0.014003 | 0.0 | 1.86 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.10 Other | | 0.05105 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17888 ave 17888 max 17888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17888 Ave neighs/atom = 154.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91895 -375.87537 -375.87537 292.05455 556.67559 -234.18777 553.67584 -375.87537 0 91900 -375.94192 -375.94192 -598.75287 -561.01684 -318.15356 -917.08822 -375.94192 0 92000 -375.98399 -375.98399 25.918004 -79.031073 78.722719 78.062365 -375.98399 0 92100 -375.98625 -375.98625 -35.954902 -42.182458 -61.713366 -3.9688803 -375.98625 0 92200 -375.98632 -375.98632 -0.43847217 -0.68766188 -0.29362599 -0.33412864 -375.98632 0 92300 -375.98632 -375.98632 -0.048621884 -0.017364577 -0.076337291 -0.052163783 -375.98632 0 92400 -375.98632 -375.98632 -0.00039006337 -0.00059857742 -0.0032135716 0.0026419589 -375.98632 0 92500 -375.98632 -375.98632 -9.7167763e-05 -9.7189036e-05 -0.00020018218 5.8679305e-06 -375.98632 0 92600 -375.98632 -375.98632 -1.9367275e-07 -2.6232661e-07 -2.0429095e-07 -1.144007e-07 -375.98632 0 92700 -375.98632 -375.98632 4.1156458e-08 2.2596736e-08 6.8128892e-08 3.2743747e-08 -375.98632 0 92800 -375.98632 -375.98632 4.5334738e-10 7.6323935e-10 -8.2791633e-10 1.4247191e-09 -375.98632 0 92824 -375.98632 -375.98632 -2.8655863e-09 -6.4390957e-10 -4.6576556e-09 -3.2951936e-09 -375.98632 0 Loop time of 1.07211 on 1 procs for 929 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 = -375.875368009 -375.986319252 -375.986319252 Force two-norm initial, final = 1.57912 8.24607e-12 Force max component initial, final = 0.72602 6.08815e-12 Final line search alpha, max atom move = 1 6.08815e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97863 | 0.97863 | 0.97863 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 1.85 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.10 Other | | 0.07241 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92824 -376.01423 -376.01423 35.35513 105.32282 -82.337545 83.080117 -376.01423 0 92900 -376.12565 -376.12565 4.3896191 21.2569 7.043345 -15.131387 -376.12565 0 93000 -376.12616 -376.12616 -2.7793222 8.4379458 -15.26268 -1.5132318 -376.12616 0 93100 -376.12617 -376.12617 -0.20180496 0.038239718 -0.56729349 -0.076361097 -376.12617 0 93200 -376.12617 -376.12617 -0.10936688 -0.16392256 -0.17115178 0.0069736833 -376.12617 0 93276 -376.12617 -376.12617 0.012456112 0.0048823218 0.020280342 0.012205673 -376.12617 0 Loop time of 0.511447 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.014230248 -376.1261747 -376.1261747 Force two-norm initial, final = 1.06314 3.20323e-05 Force max component initial, final = 0.394386 2.65045e-05 Final line search alpha, max atom move = 1 2.65045e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4624 | 0.4624 | 0.4624 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099127 | 0.0099127 | 0.0099127 | 0.0 | 1.94 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0045116 | 0.0045116 | 0.0045116 | 0.0 | 0.88 Other | | 0.03453 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17792 Ave neighs/atom = 153.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93276 -376.13543 -376.13543 129.20745 308.39509 -24.20494 103.43219 -376.13543 0 93300 -376.24792 -376.24792 -59.757599 62.955746 -213.44842 -28.780125 -376.24792 0 93400 -376.24888 -376.24888 -16.244041 6.0036764 -16.195792 -38.540007 -376.24888 0 93500 -376.2489 -376.2489 1.5046948 0.26963459 -0.57799792 4.8224476 -376.2489 0 93600 -376.2489 -376.2489 0.15419837 0.19709194 0.011612994 0.25389017 -376.2489 0 93700 -376.2489 -376.2489 0.010719558 0.01464153 -0.00068212358 0.018199267 -376.2489 0 93800 -376.2489 -376.2489 -1.815361e-05 -2.2604042e-05 -1.6179905e-05 -1.5676882e-05 -376.2489 0 93861 -376.2489 -376.2489 7.6815146e-10 -2.6812337e-08 -9.2972026e-08 1.2208882e-07 -376.2489 0 Loop time of 0.65758 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.135429479 -376.248904289 -376.248904289 Force two-norm initial, final = 1.16308 4.06642e-10 Force max component initial, final = 0.501786 1.59615e-10 Final line search alpha, max atom move = 1 1.59615e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60012 | 0.60012 | 0.60012 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012315 | 0.012315 | 0.012315 | 0.0 | 1.87 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.10 Other | | 0.04438 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 153.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93861 -376.21133 -376.21133 -202.44433 -476.76889 -53.339022 -77.22506 -376.21133 0 93900 -376.31228 -376.31228 17.273394 50.644765 -5.7425499 6.9179665 -376.31228 0 94000 -376.31353 -376.31353 -0.66783214 2.6202434 -2.6494604 -1.9742794 -376.31353 0 94100 -376.31356 -376.31356 0.32728198 -0.74340345 -0.73134725 2.4565966 -376.31356 0 94160 -376.31356 -376.31356 0.011666934 0.027295836 0.0046522854 0.0030526794 -376.31356 0 Loop time of 0.345209 on 1 procs for 299 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 = -376.211325859 -376.31356154 -376.31356154 Force two-norm initial, final = 1.3432 5.00077e-05 Force max component initial, final = 0.623435 3.57398e-05 Final line search alpha, max atom move = 1 3.57398e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31526 | 0.31526 | 0.31526 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063107 | 0.0063107 | 0.0063107 | 0.0 | 1.83 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.11 Other | | 0.02319 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94160 -376.23907 -376.23907 -462.7833 -1214.0392 -101.11708 -73.193622 -376.23907 0 94200 -376.3331 -376.3331 -8.4071837 -17.6726 13.911519 -21.46047 -376.3331 0 94300 -376.33384 -376.33384 -4.3504692 -12.579683 -10.480417 10.008693 -376.33384 0 94400 -376.33386 -376.33386 1.9034319 2.3296309 1.064297 2.3163679 -376.33386 0 94500 -376.33386 -376.33386 -0.0062586425 -0.066111977 0.08983452 -0.04249847 -376.33386 0 94600 -376.33386 -376.33386 0.00067444114 0.0022997632 -0.00032185271 4.5412905e-05 -376.33386 0 94602 -376.33386 -376.33386 2.0200745e-05 -9.6634043e-05 0.00013081512 2.6421155e-05 -376.33386 0 Loop time of 0.484157 on 1 procs for 442 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 = -376.239066889 -376.333861895 -376.333861895 Force two-norm initial, final = 2.00324 7.27975e-07 Force max component initial, final = 1.58549 1.7049e-07 Final line search alpha, max atom move = 1 1.7049e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44128 | 0.44128 | 0.44128 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089641 | 0.0089641 | 0.0089641 | 0.0 | 1.85 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.10 Other | | 0.03331 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94602 -376.22673 -376.22673 -370.30161 -1089.4436 -99.011719 77.550474 -376.22673 0 94700 -376.30338 -376.30338 17.307133 24.456673 0.15674337 27.307983 -376.30338 0 94800 -376.30358 -376.30358 4.3518285 8.6879463 1.6655765 2.7019626 -376.30358 0 94900 -376.3036 -376.3036 -1.1765381 -0.82079031 -0.62914582 -2.0796781 -376.3036 0 95000 -376.3036 -376.3036 -0.073151889 -0.054916644 -0.074825612 -0.08971341 -376.3036 0 95100 -376.3036 -376.3036 -0.0049185809 -0.0072220828 -0.0072574009 -0.00027625894 -376.3036 0 95135 -376.3036 -376.3036 0.005590236 0.005019351 -0.0018979919 0.013649349 -376.3036 0 Loop time of 0.611672 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.226726945 -376.303597277 -376.303597277 Force two-norm initial, final = 1.8461 1.91538e-05 Force max component initial, final = 1.42009 1.77347e-05 Final line search alpha, max atom move = 1 1.77347e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55712 | 0.55712 | 0.55712 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012462 | 0.012462 | 0.012462 | 0.0 | 2.04 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.10 Other | | 0.04137 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17788 ave 17788 max 17788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17788 Ave neighs/atom = 153.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95135 -376.1964 -376.1964 50.075489 -325.92189 269.52375 206.62461 -376.1964 0 95200 -376.25477 -376.25477 15.387913 33.526883 37.937981 -25.301124 -376.25477 0 95300 -376.25657 -376.25657 -9.5196338 -13.949468 -18.677541 4.0681079 -376.25657 0 95400 -376.25666 -376.25666 -7.0019469 2.627895 -6.986692 -16.647044 -376.25666 0 95500 -376.25666 -376.25666 0.15864473 0.10774758 0.19746234 0.17072427 -376.25666 0 95600 -376.25666 -376.25666 -1.7881951e-05 -0.0002611788 -5.2415794e-06 0.00021277453 -376.25666 0 95700 -376.25666 -376.25666 -1.144496e-08 -7.225453e-07 1.2564795e-06 -5.6826909e-07 -376.25666 0 95777 -376.25666 -376.25666 7.5162513e-09 2.9027264e-08 5.5111693e-08 -6.1590203e-08 -376.25666 0 Loop time of 0.720281 on 1 procs for 642 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 = -376.196397829 -376.256663751 -376.256663751 Force two-norm initial, final = 1.23707 1.20919e-10 Force max component initial, final = 0.533933 8.00258e-11 Final line search alpha, max atom move = 1 8.00258e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65823 | 0.65823 | 0.65823 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013279 | 0.013279 | 0.013279 | 0.0 | 1.84 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.10 Other | | 0.04796 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95777 -376.19765 -376.19765 -291.63038 -755.73734 328.6871 -447.8409 -376.19765 0 95800 -376.26445 -376.26445 13.528841 -355.97981 328.46971 68.096625 -376.26445 0 95900 -376.2738 -376.2738 -21.33345 -18.431814 -37.594547 -7.9739887 -376.2738 0 96000 -376.27566 -376.27566 -2.1045832 1.1286529 -2.8211003 -4.621302 -376.27566 0 96100 -376.27567 -376.27567 0.97638236 0.84809419 1.1661832 0.91486975 -376.27567 0 96200 -376.27567 -376.27567 -0.39382907 -1.0929931 -0.12516921 0.036675064 -376.27567 0 96265 -376.27567 -376.27567 0.0049372193 -0.012209283 0.01646829 0.010552651 -376.27567 0 Loop time of 0.55844 on 1 procs for 488 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 = -376.197653771 -376.275671647 -376.275671647 Force two-norm initial, final = 1.61879 3.31938e-05 Force max component initial, final = 0.982492 2.1359e-05 Final line search alpha, max atom move = 1 2.1359e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50923 | 0.50923 | 0.50923 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010366 | 0.010366 | 0.010366 | 0.0 | 1.86 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.10 Other | | 0.03816 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17856 ave 17856 max 17856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17856 Ave neighs/atom = 153.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96265 -376.35797 -376.35797 -504.50304 -797.25374 164.96578 -881.22116 -376.35797 0 96300 -376.42803 -376.42803 72.296696 -50.834589 128.37511 139.34957 -376.42803 0 96400 -376.4362 -376.4362 11.432932 -16.112663 44.112248 6.2992126 -376.4362 0 96500 -376.43702 -376.43702 -6.6584118 -5.0091807 -7.2950235 -7.6710313 -376.43702 0 96600 -376.43702 -376.43702 -0.093245948 -0.043877851 -0.11493674 -0.12092326 -376.43702 0 96700 -376.43702 -376.43702 -0.00012432006 0.0038054983 -0.0012214316 -0.0029570269 -376.43702 0 96800 -376.43702 -376.43702 -1.3553043e-06 -2.8254663e-06 6.1512694e-06 -7.391716e-06 -376.43702 0 96900 -376.43702 -376.43702 -1.0522825e-08 -1.6049018e-08 -1.2602697e-08 -2.9167605e-09 -376.43702 0 97000 -376.43702 -376.43702 -2.052661e-10 2.5805469e-10 -8.3456715e-10 -3.9285858e-11 -376.43702 0 97018 -376.43702 -376.43702 -9.2884677e-10 -2.1451429e-09 -1.6602564e-09 1.018859e-09 -376.43702 0 Loop time of 0.854883 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.357972546 -376.437020118 -376.437020118 Force two-norm initial, final = 1.88046 4.50668e-12 Force max component initial, final = 1.14298 2.78082e-12 Final line search alpha, max atom move = 1 2.78082e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76936 | 0.76936 | 0.76936 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015951 | 0.015951 | 0.015951 | 0.0 | 1.87 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.10 Other | | 0.06857 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97018 -376.61297 -376.61297 -401.02898 -173.32916 413.82282 -1443.5806 -376.61297 0 97100 -376.70673 -376.70673 -24.988497 -169.26839 48.563255 45.739647 -376.70673 0 97200 -376.71278 -376.71278 -7.7289433 -19.689289 1.8285133 -5.3260544 -376.71278 0 97300 -376.71456 -376.71456 17.885923 25.246843 13.314656 15.096271 -376.71456 0 97400 -376.71458 -376.71458 0.32777723 0.16869504 0.46985469 0.34478197 -376.71458 0 97500 -376.71458 -376.71458 6.788285e-06 0.00019851446 -0.0021209574 0.0019428078 -376.71458 0 97600 -376.71458 -376.71458 -0.00011150756 -0.00013113542 -3.7779908e-05 -0.00016560734 -376.71458 0 97700 -376.71458 -376.71458 -1.0727368e-06 -7.8298569e-07 -5.306153e-07 -1.9046093e-06 -376.71458 0 97800 -376.71458 -376.71458 -1.3627052e-07 -7.8909497e-08 -2.3715641e-07 -9.2745652e-08 -376.71458 0 97900 -376.71458 -376.71458 -7.8260298e-09 -5.679275e-09 -1.1220352e-08 -6.5784618e-09 -376.71458 0 97936 -376.71458 -376.71458 -1.4632638e-08 -7.9357478e-09 -8.0759173e-09 -2.7886248e-08 -376.71458 0 Loop time of 1.02432 on 1 procs for 918 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 = -376.612974131 -376.714577662 -376.714577662 Force two-norm initial, final = 2.2161 3.95911e-11 Force max component initial, final = 1.86845 3.61168e-11 Final line search alpha, max atom move = 1 3.61168e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93114 | 0.93114 | 0.93114 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 1.86 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.10 Other | | 0.073 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17832 ave 17832 max 17832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17832 Ave neighs/atom = 153.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97936 -377.02594 -377.02594 -307.35198 291.6296 509.95696 -1723.6425 -377.02594 0 98000 -377.1628 -377.1628 19.709555 100.77935 -75.402854 33.752163 -377.1628 0 98100 -377.17502 -377.17502 -173.00448 -461.33901 88.800537 -146.47498 -377.17502 0 98200 -377.17976 -377.17976 16.746279 2.7237784 20.589611 26.925446 -377.17976 0 98300 -377.17981 -377.17981 -0.66485007 -0.20977139 -1.1311023 -0.65367648 -377.17981 0 98400 -377.17981 -377.17981 -0.32042489 -0.38665966 -0.27078574 -0.30382925 -377.17981 0 98500 -377.17981 -377.17981 -0.20558753 0.12971362 -0.41481182 -0.33166437 -377.17981 0 98600 -377.17981 -377.17981 -0.58940441 -0.71155949 -0.46338561 -0.59326811 -377.17981 0 98700 -377.17981 -377.17981 0.0084558782 0.019473373 -0.0057345276 0.011628789 -377.17981 0 98800 -377.17981 -377.17981 -0.00044557239 -0.0019411662 -0.00061890033 0.0012233494 -377.17981 0 98900 -377.17981 -377.17981 -1.6464595e-05 -1.8444588e-05 -1.5800491e-05 -1.5148707e-05 -377.17981 0 98968 -377.17981 -377.17981 1.3634704e-06 8.9292132e-07 2.4286645e-06 7.6882536e-07 -377.17981 0 Loop time of 1.21696 on 1 procs for 1032 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 = -377.025940839 -377.179814758 -377.179814758 Force two-norm initial, final = 2.60521 3.7079e-09 Force max component initial, final = 2.22591 3.12882e-09 Final line search alpha, max atom move = 1 3.12882e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 87.87 Neigh | 0.038169 | 0.038169 | 0.038169 | 0.0 | 3.14 Comm | 0.027028 | 0.027028 | 0.027028 | 0.0 | 2.22 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.10 Other | | 0.08106 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 74 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98968 -377.55185 -377.55185 -387.19873 85.824884 334.10566 -1581.5267 -377.55185 0 99000 -377.67329 -377.67329 261.2409 320.39499 175.08208 288.24562 -377.67329 0 99100 -377.71826 -377.71826 -107.24924 -274.66963 -28.06905 -19.00903 -377.71826 0 99200 -377.72236 -377.72236 -2.5013163 -29.218322 26.552834 -4.8384609 -377.72236 0 99300 -377.72255 -377.72255 -9.4586264 -11.485905 -9.4673741 -7.4226001 -377.72255 0 99400 -377.72256 -377.72256 0.10988325 0.02299141 -0.15571008 0.46236843 -377.72256 0 99500 -377.72256 -377.72256 0.0064534407 0.014753283 -0.0012106425 0.0058176822 -377.72256 0 99600 -377.72256 -377.72256 -0.000382853 -0.00071470981 -0.00096188116 0.00052803197 -377.72256 0 99700 -377.72256 -377.72256 -1.8135851e-06 -1.0071359e-05 2.3670983e-05 -1.9040379e-05 -377.72256 0 99800 -377.72256 -377.72256 1.0497444e-08 9.181528e-09 1.231725e-08 9.9935552e-09 -377.72256 0 99826 -377.72256 -377.72256 6.2635697e-09 8.2383885e-09 6.0181931e-09 4.5341274e-09 -377.72256 0 Loop time of 1.01816 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.551851705 -377.722556618 -377.722556618 Force two-norm initial, final = 2.36421 1.63208e-11 Force max component initial, final = 2.0369 1.05305e-11 Final line search alpha, max atom move = 1 1.05305e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89507 | 0.89507 | 0.89507 | 0.0 | 87.91 Neigh | 0.033499 | 0.033499 | 0.033499 | 0.0 | 3.29 Comm | 0.019931 | 0.019931 | 0.019931 | 0.0 | 1.96 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.10 Other | | 0.06851 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99826 -378.03118 -378.03118 -464.6313 -523.09117 309.15869 -1179.9614 -378.03118 0 99900 -378.24858 -378.24858 -41.259141 -8.5824273 -139.58795 24.392958 -378.24858 0 100000 -378.33716 -378.33716 -73.85625 -115.6895 -119.48504 13.605791 -378.33716 0 100100 -378.39527 -378.39527 -6.4270662 27.086046 -12.743157 -33.624087 -378.39527 0 100200 -378.39679 -378.39679 -4.5036221 -2.9276763 0.94337123 -11.526561 -378.39679 0 100300 -378.39688 -378.39688 -0.54959932 -1.6008443 0.041719213 -0.08967284 -378.39688 0 100400 -378.39689 -378.39689 0.021976597 0.26613022 -0.14251024 -0.057690187 -378.39689 0 100496 -378.39689 -378.39689 -0.012387937 -0.016606256 -0.010703113 -0.0098544416 -378.39689 0 Loop time of 0.812131 on 1 procs for 670 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.031177105 -378.396891577 -378.396891577 Force two-norm initial, final = 2.04278 3.04878e-05 Force max component initial, final = 1.5146 2.06635e-05 Final line search alpha, max atom move = 1 2.06635e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70982 | 0.70982 | 0.70982 | 0.0 | 87.40 Neigh | 0.034729 | 0.034729 | 0.034729 | 0.0 | 4.28 Comm | 0.015496 | 0.015496 | 0.015496 | 0.0 | 1.91 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.10 Other | | 0.05112 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2613 ave 2613 max 2613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18084 ave 18084 max 18084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18084 Ave neighs/atom = 155.897 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100496 -378.97151 -378.97151 -1756.9996 -4450.6839 416.58687 -1236.9018 -378.97151 0 100500 -379.02172 -379.02172 -3128.7722 -1828.8277 -2762.42 -4795.0688 -379.02172 0 100600 -380.9431 -380.9431 -215.53002 -66.369838 123.22246 -703.44267 -380.9431 0 100700 -381.05798 -381.05798 -31.08864 -207.4014 94.623158 19.512319 -381.05798 0 100800 -381.06351 -381.06351 -32.343405 -3.4529258 -38.209356 -55.367934 -381.06351 0 100900 -381.06735 -381.06735 -40.708301 -78.772116 -31.314734 -12.038052 -381.06735 0 101000 -381.32981 -381.32981 -55.286914 -75.155151 32.529724 -123.23531 -381.32981 0 101100 -381.35752 -381.35752 64.733764 52.468517 74.915058 66.817718 -381.35752 0 101200 -381.35796 -381.35796 6.3052195 4.1564858 8.7904543 5.9687185 -381.35796 0 101300 -381.35796 -381.35796 0.039962509 -0.0027817388 0.1667866 -0.044117335 -381.35796 0 101400 -381.35796 -381.35796 0.0030303155 -0.0018392066 0.012878041 -0.0019478878 -381.35796 0 101471 -381.35796 -381.35796 -0.0015916665 -0.0049961857 -8.815815e-05 0.00030934425 -381.35796 0 Loop time of 1.19374 on 1 procs for 975 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 = -378.971507452 -381.357961441 -381.357961441 Force two-norm initial, final = 6.10257 6.39363e-06 Force max component initial, final = 5.65049 6.09211e-06 Final line search alpha, max atom move = 1 6.09211e-06 Iterations, force evaluations = 975 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 88.37 Neigh | 0.04045 | 0.04045 | 0.04045 | 0.0 | 3.39 Comm | 0.022387 | 0.022387 | 0.022387 | 0.0 | 1.88 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.09 Other | | 0.07467 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18712 ave 18712 max 18712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18712 Ave neighs/atom = 161.31 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101471 -380.8525 -380.8525 -445.87467 -3519.9644 -199.65544 2381.9958 -380.8525 0 101500 -381.47081 -381.47081 -52.815072 -72.247543 -31.053541 -55.144132 -381.47081 0 101600 -381.49107 -381.49107 1.9753508 35.43701 -2.6159273 -26.89503 -381.49107 0 101700 -381.49128 -381.49128 3.2221439 3.7769542 4.0412261 1.8482514 -381.49128 0 101800 -381.49129 -381.49129 0.0074009427 0.18538329 -0.089901914 -0.07327855 -381.49129 0 101846 -381.49129 -381.49129 -0.00042824968 -0.0013526674 0.00056265687 -0.0004947385 -381.49129 0 Loop time of 0.453937 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.852497315 -381.491288939 -381.491288939 Force two-norm initial, final = 5.70113 1.30556e-05 Force max component initial, final = 4.37254 2.90746e-06 Final line search alpha, max atom move = 1 2.90746e-06 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39417 | 0.39417 | 0.39417 | 0.0 | 86.83 Neigh | 0.022494 | 0.022494 | 0.022494 | 0.0 | 4.96 Comm | 0.0087471 | 0.0087471 | 0.0087471 | 0.0 | 1.93 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.09 Other | | 0.02803 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18636 ave 18636 max 18636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18636 Ave neighs/atom = 160.655 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101846 -380.90275 -380.90275 -247.18155 -4481.0311 -743.19817 4482.6846 -380.90275 0 101900 -381.35649 -381.35649 89.128436 64.599161 70.493447 132.2927 -381.35649 0 102000 -381.36865 -381.36865 -173.50713 -197.66199 -250.12179 -72.737595 -381.36865 0 102100 -381.36937 -381.36937 23.887176 24.897122 22.106231 24.658174 -381.36937 0 102200 -381.3694 -381.3694 -1.5310966 0.10324526 -0.27001934 -4.4265156 -381.3694 0 102300 -381.3694 -381.3694 0.10916621 0.11132568 0.073542457 0.1426305 -381.3694 0 102400 -381.3694 -381.3694 0.00023546354 0.00018015611 0.00033345662 0.00019277789 -381.3694 0 102500 -381.3694 -381.3694 -6.2441085e-08 -4.4791765e-07 9.4390302e-07 -6.8330862e-07 -381.3694 0 102600 -381.3694 -381.3694 -1.1145746e-08 1.0143786e-09 -1.0836254e-08 -2.3615364e-08 -381.3694 0 102642 -381.3694 -381.3694 -1.7277451e-09 -2.2329328e-09 -1.5302243e-09 -1.4200783e-09 -381.3694 0 Loop time of 0.944799 on 1 procs for 796 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 = -380.902754132 -381.369400592 -381.369400592 Force two-norm initial, final = 8.09235 4.18533e-12 Force max component initial, final = 5.55017 2.80492e-12 Final line search alpha, max atom move = 1 2.80492e-12 Iterations, force evaluations = 796 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86487 | 0.86487 | 0.86487 | 0.0 | 91.54 Neigh | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.06 Comm | 0.016808 | 0.016808 | 0.016808 | 0.0 | 1.78 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.09 Other | | 0.06153 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18252 ave 18252 max 18252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18252 Ave neighs/atom = 157.345 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102642 -380.70286 -380.70286 853.36894 -2016.8825 -935.47934 5512.4687 -380.70286 0 102700 -380.98204 -380.98204 -11.181205 -44.133934 40.209287 -29.618968 -380.98204 0 102800 -380.98746 -380.98746 139.03425 97.034406 154.8189 165.24944 -380.98746 0 102900 -380.98784 -380.98784 -0.82197418 -0.92020709 -0.44584388 -1.0998716 -380.98784 0 103000 -380.98784 -380.98784 -0.164472 -0.18444314 -1.6696422 1.3606693 -380.98784 0 103100 -380.98784 -380.98784 -0.045969498 0.23116115 -0.20778866 -0.16128099 -380.98784 0 103200 -380.98784 -380.98784 -0.050736424 -0.0011436552 -0.07479109 -0.076274526 -380.98784 0 103258 -380.98784 -380.98784 -0.02220486 -0.015192034 -0.018036538 -0.033386007 -380.98784 0 Loop time of 0.751437 on 1 procs for 616 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 = -380.702861582 -380.987841636 -380.987841636 Force two-norm initial, final = 7.50204 5.97893e-05 Force max component initial, final = 6.80928 4.09095e-05 Final line search alpha, max atom move = 1 4.09095e-05 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64312 | 0.64312 | 0.64312 | 0.0 | 85.59 Neigh | 0.042549 | 0.042549 | 0.042549 | 0.0 | 5.66 Comm | 0.015607 | 0.015607 | 0.015607 | 0.0 | 2.08 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.09 Other | | 0.04937 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18112 ave 18112 max 18112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18112 Ave neighs/atom = 156.138 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103258 -380.15727 -380.15727 1867.1508 162.52646 -600.78271 6039.7086 -380.15727 0 103300 -380.36739 -380.36739 -145.05497 -757.74928 298.88017 23.704216 -380.36739 0 103400 -380.45649 -380.45649 -116.47056 -68.203599 -114.45427 -166.7538 -380.45649 0 103500 -380.46856 -380.46856 -47.055888 3.0402619 -70.475222 -73.732703 -380.46856 0 103600 -380.46947 -380.46947 -3.359543 -7.9161979 2.7368025 -4.8992338 -380.46947 0 103700 -380.46953 -380.46953 -2.849903 -3.4792984 -1.498191 -3.5722196 -380.46953 0 103800 -380.46954 -380.46954 -0.070201002 -0.13753917 0.2171474 -0.29021123 -380.46954 0 103900 -380.46954 -380.46954 0.022481622 0.023781315 0.027707812 0.015955738 -380.46954 0 104000 -380.46954 -380.46954 2.4509387e-05 6.3093007e-05 3.6004013e-05 -2.556886e-05 -380.46954 0 104100 -380.46954 -380.46954 -9.1864259e-08 -7.4796845e-08 -1.2100415e-07 -7.979178e-08 -380.46954 0 104113 -380.46954 -380.46954 -8.5995236e-09 4.3426441e-08 8.847935e-09 -7.8072947e-08 -380.46954 0 Loop time of 1.00931 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.157267479 -380.469535401 -380.469535401 Force two-norm initial, final = 7.65709 1.14288e-10 Force max component initial, final = 7.46783 9.60373e-11 Final line search alpha, max atom move = 1 9.60373e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88815 | 0.88815 | 0.88815 | 0.0 | 88.00 Neigh | 0.033954 | 0.033954 | 0.033954 | 0.0 | 3.36 Comm | 0.020066 | 0.020066 | 0.020066 | 0.0 | 1.99 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.10 Other | | 0.06599 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18248 ave 18248 max 18248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18248 Ave neighs/atom = 157.31 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104113 -379.62412 -379.62412 2196.1798 2273.1013 -112.3508 4427.7889 -379.62412 0 104200 -379.8499 -379.8499 16.085884 17.270748 115.93717 -84.950268 -379.8499 0 104300 -379.85781 -379.85781 -12.322335 -31.653416 -5.4364344 0.12284648 -379.85781 0 104400 -379.85805 -379.85805 0.95706884 1.6041078 1.1833045 0.083794261 -379.85805 0 104500 -379.85805 -379.85805 0.37026401 0.31576112 0.099560453 0.69547046 -379.85805 0 104600 -379.85805 -379.85805 0.25851053 0.40622819 0.021494727 0.34780867 -379.85805 0 104700 -379.85805 -379.85805 0.16427665 0.31311478 0.41045014 -0.23073496 -379.85805 0 104800 -379.85805 -379.85805 0.46112698 0.66012571 0.27932704 0.44392821 -379.85805 0 104900 -379.85805 -379.85805 -0.030435729 -0.03015364 -0.037848267 -0.02330528 -379.85805 0 104920 -379.85805 -379.85805 0.0019512105 0.00016092788 0.0027556247 0.002937079 -379.85805 0 Loop time of 0.940477 on 1 procs for 807 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 = -379.624124851 -379.858050959 -379.858050959 Force two-norm initial, final = 6.36694 5.90183e-06 Force max component initial, final = 5.50775 3.66239e-06 Final line search alpha, max atom move = 1 3.66239e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83747 | 0.83747 | 0.83747 | 0.0 | 89.05 Neigh | 0.020762 | 0.020762 | 0.020762 | 0.0 | 2.21 Comm | 0.018291 | 0.018291 | 0.018291 | 0.0 | 1.94 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.09 Other | | 0.06294 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18468 ave 18468 max 18468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18468 Ave neighs/atom = 159.207 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104920 -378.6526 -378.6526 3355.4212 5517.7508 1438.7514 3109.7614 -378.6526 0 105000 -378.90678 -378.90678 85.537378 -25.057924 113.24791 168.42215 -378.90678 0 105100 -378.94501 -378.94501 -131.68502 -151.28998 -103.6683 -140.09678 -378.94501 0 105200 -378.9462 -378.9462 6.118077 2.5088191 10.204651 5.640761 -378.9462 0 105300 -378.94625 -378.94625 0.045890415 -0.48574763 0.17887452 0.44454435 -378.94625 0 105400 -378.94625 -378.94625 -0.00049595684 0.014371436 -0.0083575159 -0.0075017907 -378.94625 0 105500 -378.94625 -378.94625 -0.00023321155 -0.00025746932 -0.00029386974 -0.00014829559 -378.94625 0 105600 -378.94625 -378.94625 -8.0539741e-08 -2.6552228e-07 4.612989e-07 -4.3739584e-07 -378.94625 0 105700 -378.94625 -378.94625 2.3292969e-08 5.1518226e-09 3.6415346e-08 2.8311738e-08 -378.94625 0 105701 -378.94625 -378.94625 -9.3412486e-09 -3.0953778e-08 4.0292225e-09 -1.0991901e-09 -378.94625 0 Loop time of 0.933045 on 1 procs for 781 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 = -378.652597303 -378.946253289 -378.946253289 Force two-norm initial, final = 8.24733 3.98521e-11 Force max component initial, final = 6.91306 3.88673e-11 Final line search alpha, max atom move = 1 3.88673e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82422 | 0.82422 | 0.82422 | 0.0 | 88.34 Neigh | 0.028875 | 0.028875 | 0.028875 | 0.0 | 3.09 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 1.97 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.10 Other | | 0.06044 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2634 ave 2634 max 2634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17936 ave 17936 max 17936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17936 Ave neighs/atom = 154.621 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105701 -377.63245 -377.63245 3295.5701 5299.6279 2714.2729 1872.8095 -377.63245 0 105800 -378.35529 -378.35529 -404.01753 -1408.8909 -99.810192 296.64854 -378.35529 0 105900 -378.41702 -378.41702 -78.555062 -43.739607 -255.41714 63.491564 -378.41702 0 106000 -378.42001 -378.42001 -9.4397889 -13.676497 -8.0725427 -6.5703267 -378.42001 0 106100 -378.42004 -378.42004 2.7885473 1.2131329 4.608569 2.5439399 -378.42004 0 106200 -378.42005 -378.42005 0.63141358 0.79108214 0.53244088 0.57071773 -378.42005 0 106300 -378.42005 -378.42005 -0.039398488 0.050208431 -0.028307146 -0.14009675 -378.42005 0 106383 -378.42005 -378.42005 0.002095069 0.0022962034 -0.0034097813 0.0073987849 -378.42005 0 Loop time of 0.782115 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.632450222 -378.420045632 -378.420045632 Force two-norm initial, final = 8.09348 1.90914e-05 Force max component initial, final = 6.7028 9.33521e-06 Final line search alpha, max atom move = 1 9.33521e-06 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71068 | 0.71068 | 0.71068 | 0.0 | 90.87 Neigh | 0.005069 | 0.005069 | 0.005069 | 0.0 | 0.65 Comm | 0.014414 | 0.014414 | 0.014414 | 0.0 | 1.84 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.11 Other | | 0.05098 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2634 ave 2634 max 2634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 155.724 Neighbor list builds = 11 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106383 -377.4728 -377.4728 1937.8495 1744.736 2278.6448 1790.1677 -377.4728 0 106400 -377.97505 -377.97505 -100.39966 40.466073 -30.257184 -311.40788 -377.97505 0 106500 -378.00177 -378.00177 -13.873189 -10.341145 -53.170614 21.892193 -378.00177 0 106600 -378.00309 -378.00309 -3.80848 -6.4186409 -3.8120448 -1.1947542 -378.00309 0 106700 -378.00312 -378.00312 0.68676328 0.7088655 1.0279846 0.32343977 -378.00312 0 106800 -378.00312 -378.00312 0.014030464 0.013583684 0.016425652 0.012082055 -378.00312 0 106900 -378.00312 -378.00312 1.729887e-05 8.5801206e-06 3.3754621e-05 9.5618697e-06 -378.00312 0 107000 -378.00312 -378.00312 2.5468907e-07 2.6106491e-07 6.6099038e-07 -1.5798808e-07 -378.00312 0 107003 -378.00312 -378.00312 1.9793062e-08 -3.4897933e-08 5.3176339e-08 4.110078e-08 -378.00312 0 Loop time of 0.738641 on 1 procs for 620 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 = -377.472800375 -378.003115941 -378.003115941 Force two-norm initial, final = 4.87528 1.29316e-10 Force max component initial, final = 2.90337 6.78225e-11 Final line search alpha, max atom move = 1 6.78225e-11 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65013 | 0.65013 | 0.65013 | 0.0 | 88.02 Neigh | 0.023102 | 0.023102 | 0.023102 | 0.0 | 3.13 Comm | 0.015456 | 0.015456 | 0.015456 | 0.0 | 2.09 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.11 Other | | 0.049 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 157.103 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107003 -377.07883 -377.07883 1753.1053 710.87504 2439.6688 2108.772 -377.07883 0 107100 -377.45175 -377.45175 -81.879261 -110.79847 -77.241463 -57.597854 -377.45175 0 107200 -377.45273 -377.45273 -9.8700622 -4.8116789 -19.691888 -5.1066198 -377.45273 0 107300 -377.45275 -377.45275 3.8735752 4.2466286 3.3834122 3.990685 -377.45275 0 107400 -377.45275 -377.45275 -0.024403528 -0.085327465 0.019615499 -0.0074986177 -377.45275 0 107500 -377.45275 -377.45275 -0.010047852 -0.011117155 -0.0095499965 -0.0094764046 -377.45275 0 107600 -377.45275 -377.45275 6.4610131e-05 6.9405032e-05 8.9681103e-05 3.4744257e-05 -377.45275 0 107700 -377.45275 -377.45275 -5.3247641e-06 -3.5788615e-06 -3.1518529e-06 -9.2435778e-06 -377.45275 0 107800 -377.45275 -377.45275 -4.4509516e-09 1.4207188e-08 -1.2128792e-08 -1.5431251e-08 -377.45275 0 107832 -377.45275 -377.45275 -6.2327876e-09 -1.4892667e-08 -1.2273027e-08 8.4673315e-09 -377.45275 0 Loop time of 0.951685 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.078829281 -377.452751388 -377.452751388 Force two-norm initial, final = 4.80202 2.77303e-11 Force max component initial, final = 3.11389 1.91218e-11 Final line search alpha, max atom move = 1 1.91218e-11 Iterations, force evaluations = 829 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8553 | 0.8553 | 0.8553 | 0.0 | 89.87 Neigh | 0.0095866 | 0.0095866 | 0.0095866 | 0.0 | 1.01 Comm | 0.018044 | 0.018044 | 0.018044 | 0.0 | 1.90 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.10 Other | | 0.06766 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17896 ave 17896 max 17896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17896 Ave neighs/atom = 154.276 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107832 -376.39931 -376.39931 2235.905 2644.7401 2187.8262 1875.1485 -376.39931 0 107900 -376.66408 -376.66408 -42.071916 -9.2611466 -107.62669 -9.327914 -376.66408 0 108000 -376.66487 -376.66487 1.7111745 3.0237079 3.7459178 -1.6361023 -376.66487 0 108100 -376.66489 -376.66489 -0.44079864 -0.41179055 -0.53963985 -0.37096552 -376.66489 0 108200 -376.66489 -376.66489 -0.053906328 -0.044674202 -0.057929956 -0.059114825 -376.66489 0 108294 -376.66489 -376.66489 4.0206266e-05 1.3945049e-05 0.00016873692 -6.2063166e-05 -376.66489 0 Loop time of 0.513589 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.399311671 -376.664891124 -376.664891124 Force two-norm initial, final = 5.43466 6.54838e-07 Force max component initial, final = 3.38035 2.16416e-07 Final line search alpha, max atom move = 1 2.16416e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46822 | 0.46822 | 0.46822 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096931 | 0.0096931 | 0.0096931 | 0.0 | 1.89 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.10 Other | | 0.03509 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2634 ave 2634 max 2634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17872 ave 17872 max 17872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17872 Ave neighs/atom = 154.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108294 -375.2535 -375.2535 3632.8417 7804.9704 1720.0384 1373.5162 -375.2535 0 108300 -375.47544 -375.47544 45.008538 168.23656 167.28366 -200.49461 -375.47544 0 108400 -376.48547 -376.48547 585.49114 580.60025 658.58344 517.28972 -376.48547 0 108500 -376.50394 -376.50394 -19.854546 6.3812259 -26.683397 -39.261467 -376.50394 0 108600 -376.50436 -376.50436 3.5239783 17.463554 9.6101544 -16.501774 -376.50436 0 108700 -376.50441 -376.50441 -0.29007724 -0.33611357 -0.46244151 -0.071676618 -376.50441 0 108800 -376.50442 -376.50442 -0.0020924119 0.016131591 -0.018549016 -0.003859811 -376.50442 0 108900 -376.50442 -376.50442 -0.00040791921 -0.00059708848 -0.00047995044 -0.00014671871 -376.50442 0 109000 -376.50442 -376.50442 3.761095e-06 3.1511266e-06 4.3059531e-06 3.8262052e-06 -376.50442 0 109100 -376.50442 -376.50442 -2.0023915e-08 -1.1206495e-07 1.4132335e-07 -8.9330147e-08 -376.50442 0 109200 -376.50442 -376.50442 -2.0833592e-09 -1.4107375e-09 -2.1732031e-09 -2.666137e-09 -376.50442 0 109215 -376.50442 -376.50442 -1.6186301e-09 1.7038403e-09 -2.0368597e-09 -4.522871e-09 -376.50442 0 Loop time of 1.08121 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.253497322 -376.504416021 -376.504416021 Force two-norm initial, final = 10.5608 6.92482e-12 Force max component initial, final = 10.0051 5.83768e-12 Final line search alpha, max atom move = 1 5.83768e-12 Iterations, force evaluations = 921 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95407 | 0.95407 | 0.95407 | 0.0 | 88.24 Neigh | 0.032182 | 0.032182 | 0.032182 | 0.0 | 2.98 Comm | 0.021004 | 0.021004 | 0.021004 | 0.0 | 1.94 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.10 Other | | 0.07269 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17964 ave 17964 max 17964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17964 Ave neighs/atom = 154.862 Neighbor list builds = 67 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109215 -375.3677 -375.3677 3168.2334 7652.5942 1268.1401 583.96594 -375.3677 0 109300 -375.81427 -375.81427 8.9039226 -19.240882 -14.224119 60.176769 -375.81427 0 109400 -375.81519 -375.81519 3.8174605 3.1419227 4.2334699 4.0769888 -375.81519 0 109500 -375.81526 -375.81526 -0.039751282 0.034786072 -0.26355853 0.10951861 -375.81526 0 109600 -375.81526 -375.81526 -0.00011077575 0.0013732708 -0.00076179044 -0.00094380757 -375.81526 0 109700 -375.81526 -375.81526 2.2825228e-08 -1.4527859e-07 -3.6913442e-07 5.828887e-07 -375.81526 0 109800 -375.81526 -375.81526 -1.8112466e-09 1.1424065e-09 -6.3421373e-09 -2.3400902e-10 -375.81526 0 109821 -375.81526 -375.81526 1.2679007e-09 -1.8934105e-09 4.2946013e-09 1.4025112e-09 -375.81526 0 Loop time of 0.68894 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.367695803 -375.815256264 -375.815256264 Force two-norm initial, final = 10.1642 7.3391e-12 Force max component initial, final = 9.86273 5.57427e-12 Final line search alpha, max atom move = 1 5.57427e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62297 | 0.62297 | 0.62297 | 0.0 | 90.42 Neigh | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.14 Comm | 0.013252 | 0.013252 | 0.013252 | 0.0 | 1.92 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.11 Other | | 0.05089 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17900 ave 17900 max 17900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17900 Ave neighs/atom = 154.31 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109821 -374.63034 -374.63034 2812.0131 7603.0703 733.75691 99.212099 -374.63034 0 109900 -375.0383 -375.0383 -1.3833084 -2.6400221 -3.1032102 1.5933071 -375.0383 0 110000 -375.03861 -375.03861 -0.2708444 -10.295693 10.595456 -1.1122964 -375.03861 0 110100 -375.03861 -375.03861 -0.17296768 -0.76346143 0.50602597 -0.26146759 -375.03861 0 110200 -375.03861 -375.03861 0.37761892 0.0099818423 0.31368772 0.80918721 -375.03861 0 110300 -375.03861 -375.03861 -0.00078117022 -0.00097863387 -0.00071559508 -0.0006492817 -375.03861 0 110400 -375.03861 -375.03861 -1.668241e-05 -1.2343907e-05 6.9769543e-06 -4.4680278e-05 -375.03861 0 110500 -375.03861 -375.03861 -2.1989592e-06 -1.5232872e-06 -2.3025835e-06 -2.7710068e-06 -375.03861 0 110549 -375.03861 -375.03861 -1.9270579e-06 -1.5713582e-06 -2.5984187e-06 -1.6113969e-06 -375.03861 0 Loop time of 0.817712 on 1 procs for 728 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 = -374.63033673 -375.038614245 -375.038614245 Force two-norm initial, final = 10.0749 4.5802e-09 Force max component initial, final = 9.84757 3.38328e-09 Final line search alpha, max atom move = 1 3.38328e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74555 | 0.74555 | 0.74555 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015395 | 0.015395 | 0.015395 | 0.0 | 1.88 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.10 Other | | 0.05581 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110549 -375.22687 -375.22687 -763.59712 -1010.0531 -346.70477 -934.03349 -375.22687 0 110600 -375.23801 -375.23801 -1.3481643 -33.310839 -26.248365 55.514711 -375.23801 0 110700 -375.23905 -375.23905 -4.2630293 -1.2010216 -4.9320103 -6.6560561 -375.23905 0 110800 -375.23908 -375.23908 -0.71502178 0.49092428 -1.2965854 -1.3394043 -375.23908 0 110900 -375.23908 -375.23908 -0.56503604 0.11916731 -1.0320517 -0.78222377 -375.23908 0 111000 -375.23908 -375.23908 0.027283071 -0.0090638727 0.15845158 -0.067538499 -375.23908 0 111100 -375.23908 -375.23908 0.0087063513 0.01190208 -0.0070908482 0.021307822 -375.23908 0 111174 -375.23908 -375.23908 -0.0013598818 -0.00098758329 -0.00095764954 -0.0021344124 -375.23908 0 Loop time of 0.705282 on 1 procs for 625 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 = -375.226870094 -375.239083983 -375.239083983 Force two-norm initial, final = 1.87858 4.11468e-06 Force max component initial, final = 1.31356 2.77316e-06 Final line search alpha, max atom move = 1 2.77316e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64243 | 0.64243 | 0.64243 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013215 | 0.013215 | 0.013215 | 0.0 | 1.87 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.10 Other | | 0.04883 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17816 ave 17816 max 17816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17816 Ave neighs/atom = 153.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111174 -373.91287 -373.91287 2855.1368 7033.4587 578.88511 953.06666 -373.91287 0 111200 -374.56691 -374.56691 -121.86688 -204.16361 182.41361 -343.85064 -374.56691 0 111300 -374.95844 -374.95844 -167.97123 -81.346753 -227.39302 -195.17391 -374.95844 0 111400 -374.96784 -374.96784 -47.129926 -121.61797 18.924385 -38.696197 -374.96784 0 111500 -374.98137 -374.98137 -51.027851 -29.637182 -49.149619 -74.296752 -374.98137 0 111600 -374.98259 -374.98259 28.737025 15.466056 33.79666 36.948358 -374.98259 0 111700 -374.98274 -374.98274 0.77836207 -0.12592716 1.5695154 0.89149795 -374.98274 0 111800 -374.98274 -374.98274 -0.25054608 -0.041236372 -0.63887152 -0.071530367 -374.98274 0 111900 -374.98274 -374.98274 -0.00055647937 0.0075964682 0.0030527739 -0.01231868 -374.98274 0 112000 -374.98274 -374.98274 0.00037502211 -0.00054778053 0.0016864989 -1.365204e-05 -374.98274 0 112035 -374.98274 -374.98274 9.3579198e-05 0.00021992047 -0.00016806509 0.00022888221 -374.98274 0 Loop time of 1.01926 on 1 procs for 861 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -373.912871963 -374.982743862 -374.982743862 Force two-norm initial, final = 9.56949 6.12559e-07 Force max component initial, final = 9.12706 2.97415e-07 Final line search alpha, max atom move = 1 2.97415e-07 Iterations, force evaluations = 861 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88748 | 0.88748 | 0.88748 | 0.0 | 87.07 Neigh | 0.04283 | 0.04283 | 0.04283 | 0.0 | 4.20 Comm | 0.020528 | 0.020528 | 0.020528 | 0.0 | 2.01 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.09 Other | | 0.06728 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17844 ave 17844 max 17844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17844 Ave neighs/atom = 153.828 Neighbor list builds = 82 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112035 -374.29524 -374.29524 1010.0881 2489.8222 28.683103 511.75889 -374.29524 0 112100 -374.93441 -374.93441 -104.47075 144.73855 -252.29688 -205.85392 -374.93441 0 112200 -374.98987 -374.98987 61.276684 -17.384845 68.969976 132.24492 -374.98987 0 112300 -374.99403 -374.99403 -21.544037 -39.14016 -25.064096 -0.42785517 -374.99403 0 112400 -374.99432 -374.99432 10.318559 6.8372089 7.5864154 16.532053 -374.99432 0 112500 -374.99438 -374.99438 -0.32515273 -0.80024385 0.7827836 -0.95799795 -374.99438 0 112600 -374.99438 -374.99438 -0.052347639 -0.21092916 0.084597053 -0.03071081 -374.99438 0 112700 -374.99438 -374.99438 -0.028555681 -0.0071287566 -0.057853078 -0.020685209 -374.99438 0 112733 -374.99438 -374.99438 0.00075262648 -0.0012732972 0.0058795498 -0.0023483732 -374.99438 0 Loop time of 0.868812 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.295237894 -374.994382527 -374.994382527 Force two-norm initial, final = 4.18157 1.11027e-05 Force max component initial, final = 3.23547 7.64001e-06 Final line search alpha, max atom move = 1 7.64001e-06 Iterations, force evaluations = 698 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74011 | 0.74011 | 0.74011 | 0.0 | 85.19 Neigh | 0.053301 | 0.053301 | 0.053301 | 0.0 | 6.13 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 2.04 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.09 Other | | 0.05676 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18012 ave 18012 max 18012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18012 Ave neighs/atom = 155.276 Neighbor list builds = 104 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112733 -374.92983 -374.92983 -28.624781 428.84373 -381.74667 -132.9714 -374.92983 0 112800 -375.25484 -375.25484 52.846269 51.564773 79.558951 27.415084 -375.25484 0 112900 -375.25958 -375.25958 -66.813561 -51.649637 -109.43221 -39.358832 -375.25958 0 113000 -375.26062 -375.26062 -5.327099 -4.3773768 -2.6784992 -8.9254211 -375.26062 0 113100 -375.26063 -375.26063 0.12827034 0.12279052 0.56471001 -0.3026895 -375.26063 0 113200 -375.26063 -375.26063 0.12823594 0.12263568 0.094193285 0.16787886 -375.26063 0 113300 -375.26063 -375.26063 0.10312304 -0.0050470079 0.17278444 0.1416317 -375.26063 0 113400 -375.26063 -375.26063 0.024822939 0.058549651 0.03206842 -0.016149253 -375.26063 0 113500 -375.26063 -375.26063 -0.00043527426 0.0017932068 0.0012931716 -0.0043922012 -375.26063 0 113600 -375.26063 -375.26063 2.354793e-06 -2.3125439e-06 4.1413259e-06 5.235597e-06 -375.26063 0 113700 -375.26063 -375.26063 1.9789438e-08 1.9002293e-08 3.9431367e-08 9.3465298e-10 -375.26063 0 113736 -375.26063 -375.26063 -8.7724121e-09 -1.3840606e-08 -1.3768806e-08 1.2921761e-09 -375.26063 0 Loop time of 1.10647 on 1 procs for 1003 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 = -374.92983208 -375.260634446 -375.260634446 Force two-norm initial, final = 1.97806 2.56362e-11 Force max component initial, final = 0.638533 1.79703e-11 Final line search alpha, max atom move = 1 1.79703e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0077 | 1.0077 | 1.0077 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020615 | 0.020615 | 0.020615 | 0.0 | 1.86 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.10 Other | | 0.07678 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113736 -375.28601 -375.28601 -21.541371 -134.61663 -330.34957 400.34209 -375.28601 0 113800 -375.57944 -375.57944 185.14892 -77.163269 146.73574 485.8743 -375.57944 0 113900 -375.58442 -375.58442 20.793079 -13.00646 88.035782 -12.650084 -375.58442 0 114000 -375.58463 -375.58463 -1.8479377 -2.5465075 -0.33804476 -2.6592607 -375.58463 0 114100 -375.58465 -375.58465 -0.19647225 0.10206567 -0.53291433 -0.1585681 -375.58465 0 114200 -375.58465 -375.58465 0.031124115 0.024000399 0.037142782 0.032229166 -375.58465 0 114300 -375.58465 -375.58465 -4.1894272e-06 -9.7814363e-06 -8.2923305e-07 -1.9576123e-06 -375.58465 0 114305 -375.58465 -375.58465 -4.9096177e-05 -0.00011490377 1.3403573e-05 -4.5788336e-05 -375.58465 0 Loop time of 0.676501 on 1 procs for 569 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 = -375.286005676 -375.584647444 -375.584647444 Force two-norm initial, final = 1.81903 1.62369e-07 Force max component initial, final = 0.52015 1.48372e-07 Final line search alpha, max atom move = 1 1.48372e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58724 | 0.58724 | 0.58724 | 0.0 | 86.81 Neigh | 0.029669 | 0.029669 | 0.029669 | 0.0 | 4.39 Comm | 0.014365 | 0.014365 | 0.014365 | 0.0 | 2.12 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.10 Other | | 0.04446 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114305 -375.59917 -375.59917 -92.476996 -1526.1769 -315.2013 1563.9472 -375.59917 0 114400 -375.83928 -375.83928 -37.836613 -87.430468 6.2780921 -32.357463 -375.83928 0 114500 -375.84009 -375.84009 -0.057333739 0.5953245 0.49459795 -1.2619237 -375.84009 0 114600 -375.84011 -375.84011 -3.0758388 -7.0314187 -3.4579211 1.2618233 -375.84011 0 114700 -375.84011 -375.84011 -0.72141975 -0.5205018 -0.88015547 -0.76360199 -375.84011 0 114800 -375.84011 -375.84011 -0.00421047 -0.00028472154 -0.0054504692 -0.0068962192 -375.84011 0 114900 -375.84011 -375.84011 1.2604179e-05 6.9378907e-06 1.5690163e-05 1.5184484e-05 -375.84011 0 115000 -375.84011 -375.84011 -6.2766595e-07 -3.57205e-07 -6.6572916e-07 -8.6006369e-07 -375.84011 0 115100 -375.84011 -375.84011 2.8339117e-08 2.5177132e-08 3.3737505e-08 2.6102713e-08 -375.84011 0 115183 -375.84011 -375.84011 2.4318738e-09 3.3214095e-09 1.8431578e-09 2.1310541e-09 -375.84011 0 Loop time of 0.999308 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.599172296 -375.840112187 -375.840112187 Force two-norm initial, final = 3.30146 5.91567e-12 Force max component initial, final = 2.02767 4.30126e-12 Final line search alpha, max atom move = 1 4.30126e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91011 | 0.91011 | 0.91011 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018416 | 0.018416 | 0.018416 | 0.0 | 1.84 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.10 Other | | 0.06961 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17856 ave 17856 max 17856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17856 Ave neighs/atom = 153.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115183 -375.78553 -375.78553 -23.546798 -2357.0574 -249.79635 2536.2133 -375.78553 0 115200 -375.96489 -375.96489 -5.1545862 -119.46587 -284.40249 388.4046 -375.96489 0 115300 -375.9809 -375.9809 -18.007662 -3.2962207 -43.055516 -7.671251 -375.9809 0 115400 -375.98176 -375.98176 -13.378404 -21.006908 -11.961551 -7.1667543 -375.98176 0 115500 -375.98178 -375.98178 -0.79232004 0.20043204 -1.0527952 -1.524597 -375.98178 0 115600 -375.98178 -375.98178 -0.05642201 -0.012740546 -0.056601615 -0.099923869 -375.98178 0 115700 -375.98178 -375.98178 -0.00035919241 -0.0017431536 -0.00028000063 0.00094557698 -375.98178 0 115800 -375.98178 -375.98178 0.00046955641 0.00032810307 0.00054430905 0.0005362571 -375.98178 0 115835 -375.98178 -375.98178 8.2182518e-05 0.00016670446 -8.3131096e-05 0.00016297419 -375.98178 0 Loop time of 0.72535 on 1 procs for 652 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 = -375.785529438 -375.981775476 -375.981775476 Force two-norm initial, final = 4.74938 3.21473e-07 Force max component initial, final = 3.28502 2.16652e-07 Final line search alpha, max atom move = 1 2.16652e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66048 | 0.66048 | 0.66048 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014203 | 0.014203 | 0.014203 | 0.0 | 1.96 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.10 Other | | 0.04979 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17876 ave 17876 max 17876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17876 Ave neighs/atom = 154.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115835 -375.92621 -375.92621 230.96148 -2233.5595 -160.27884 3086.7228 -375.92621 0 115900 -376.05524 -376.05524 -58.525017 18.807633 -225.72772 31.345036 -376.05524 0 116000 -376.05891 -376.05891 26.953389 27.119276 37.501548 16.239344 -376.05891 0 116100 -376.05967 -376.05967 -4.7229241 -4.2637823 -6.1194549 -3.785535 -376.05967 0 116200 -376.0597 -376.0597 0.403632 1.5274571 0.58296428 -0.89952542 -376.0597 0 116300 -376.0597 -376.0597 -0.20557246 -0.11176705 -0.13602595 -0.36892437 -376.0597 0 116400 -376.0597 -376.0597 0.0006493101 0.0010335087 0.0007476969 0.00016672472 -376.0597 0 116500 -376.0597 -376.0597 -1.2726486e-06 -4.4829346e-06 2.1915894e-06 -1.5266007e-06 -376.0597 0 116516 -376.0597 -376.0597 9.8675959e-06 1.2416391e-05 1.1675113e-05 5.5112845e-06 -376.0597 0 Loop time of 0.824769 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.926205116 -376.059703316 -376.059703316 Force two-norm initial, final = 5.09457 2.45008e-08 Force max component initial, final = 3.99374 1.61571e-08 Final line search alpha, max atom move = 1 1.61571e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71777 | 0.71777 | 0.71777 | 0.0 | 87.03 Neigh | 0.037552 | 0.037552 | 0.037552 | 0.0 | 4.55 Comm | 0.016087 | 0.016087 | 0.016087 | 0.0 | 1.95 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.10 Other | | 0.05243 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17664 ave 17664 max 17664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17664 Ave neighs/atom = 152.276 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116516 -375.98166 -375.98166 246.39555 -1526.3523 -342.01391 2607.5529 -375.98166 0 116600 -376.04764 -376.04764 21.19991 29.053841 22.390325 12.155565 -376.04764 0 116700 -376.04839 -376.04839 9.1227162 14.386394 29.383186 -16.401431 -376.04839 0 116800 -376.0485 -376.0485 1.2719931 1.8606838 1.1761248 0.77917081 -376.0485 0 116900 -376.0485 -376.0485 -0.06607023 0.032543631 -0.18977529 -0.040979033 -376.0485 0 117000 -376.0485 -376.0485 -0.000118043 -0.00053375367 -0.0016558999 0.0018355246 -376.0485 0 117100 -376.0485 -376.0485 2.7434431e-06 2.4713551e-06 3.650595e-06 2.1083791e-06 -376.0485 0 117200 -376.0485 -376.0485 -4.0541601e-09 -6.6869065e-08 4.9849507e-08 4.8570779e-09 -376.0485 0 117215 -376.0485 -376.0485 -8.3108431e-09 -1.3375319e-08 2.9087291e-09 -1.446594e-08 -376.0485 0 Loop time of 0.801281 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 = -375.981660571 -376.048501924 -376.048501924 Force two-norm initial, final = 4.049 3.45188e-11 Force max component initial, final = 3.37567 1.86377e-11 Final line search alpha, max atom move = 1 1.86377e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73041 | 0.73041 | 0.73041 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015361 | 0.015361 | 0.015361 | 0.0 | 1.92 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.10 Other | | 0.05456 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17852 ave 17852 max 17852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17852 Ave neighs/atom = 153.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117215 -375.96078 -375.96078 133.29866 -731.61593 -284.24056 1415.7525 -375.96078 0 117300 -376.00302 -376.00302 -93.771243 -159.60677 -82.34221 -39.364752 -376.00302 0 117400 -376.00399 -376.00399 -6.7158437 4.335443 15.691051 -40.174026 -376.00399 0 117500 -376.00405 -376.00405 1.8229736 0.71910282 2.3569194 2.3928986 -376.00405 0 117600 -376.00405 -376.00405 0.063892703 -0.068063318 0.18072047 0.079020961 -376.00405 0 117700 -376.00405 -376.00405 0.0095945028 -0.0066165686 0.0022310976 0.033168979 -376.00405 0 117800 -376.00405 -376.00405 0.00067881054 -5.8500412e-05 0.0044610697 -0.0023661377 -376.00405 0 117900 -376.00405 -376.00405 0.00058211231 0.0013538419 0.00016168846 0.00023080659 -376.00405 0 118000 -376.00405 -376.00405 3.8663846e-08 1.2859639e-07 -9.4123051e-08 8.1518194e-08 -376.00405 0 118057 -376.00405 -376.00405 3.0006221e-09 -6.166633e-09 7.9820873e-09 7.1864121e-09 -376.00405 0 Loop time of 0.968755 on 1 procs for 842 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 = -375.960784859 -376.004053727 -376.004053727 Force two-norm initial, final = 2.19008 1.74629e-11 Force max component initial, final = 1.83312 1.03378e-11 Final line search alpha, max atom move = 1 1.03378e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88105 | 0.88105 | 0.88105 | 0.0 | 90.95 Neigh | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.16 Comm | 0.019161 | 0.019161 | 0.019161 | 0.0 | 1.98 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.04 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.10 Other | | 0.06565 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17692 ave 17692 max 17692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17692 Ave neighs/atom = 152.517 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118057 -375.96519 -375.96519 59.355136 78.769525 -126.74184 226.03772 -375.96519 0 118100 -376.02934 -376.02934 -33.345463 -44.250973 -17.70143 -38.083988 -376.02934 0 118200 -376.03133 -376.03133 -26.093749 -15.995116 4.2623315 -66.548463 -376.03133 0 118300 -376.03146 -376.03146 -0.46155638 2.1807311 0.13049701 -3.6958972 -376.03146 0 118400 -376.03146 -376.03146 4.6494926 4.3023433 5.2386009 4.4075335 -376.03146 0 118500 -376.03146 -376.03146 -0.069877359 -0.032574023 -0.096176293 -0.080881762 -376.03146 0 118600 -376.03146 -376.03146 -0.104242 -0.10609171 -0.15086118 -0.055773125 -376.03146 0 118700 -376.03146 -376.03146 -0.009713459 -0.014348662 -0.0098613151 -0.0049304001 -376.03146 0 118800 -376.03146 -376.03146 0.0014123483 0.00079812021 0.0019667919 0.0014721327 -376.03146 0 118900 -376.03146 -376.03146 -1.9333497e-09 -3.1426033e-08 1.3140386e-07 -1.0577788e-07 -376.03146 0 118958 -376.03146 -376.03146 -7.4359619e-09 -9.0627575e-09 -2.0708578e-08 7.4634498e-09 -376.03146 0 Loop time of 1.03363 on 1 procs for 901 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 = -375.965192073 -376.031464911 -376.031464911 Force two-norm initial, final = 0.666015 3.14935e-11 Force max component initial, final = 0.292703 2.68159e-11 Final line search alpha, max atom move = 1 2.68159e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94074 | 0.94074 | 0.94074 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019964 | 0.019964 | 0.019964 | 0.0 | 1.93 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.10 Other | | 0.07166 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17900 ave 17900 max 17900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17900 Ave neighs/atom = 154.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118958 -376.09521 -376.09521 105.6886 1174.9662 -193.30571 -664.59465 -376.09521 0 119000 -376.1633 -376.1633 -81.028469 -3.2583231 34.933015 -274.7601 -376.1633 0 119100 -376.16753 -376.16753 13.958915 17.434234 16.513957 7.9285525 -376.16753 0 119200 -376.16771 -376.16771 0.017965782 -0.62954214 2.5867487 -1.9033092 -376.16771 0 119300 -376.16773 -376.16773 -3.376595 -7.3589653 -1.2632864 -1.5075333 -376.16773 0 119400 -376.16773 -376.16773 0.030643544 -0.010816476 0.076324287 0.026422823 -376.16773 0 119500 -376.16773 -376.16773 0.013967716 0.0035644586 0.027428643 0.010910046 -376.16773 0 119600 -376.16773 -376.16773 -0.0017095746 -0.0034263874 0.00064807969 -0.002350416 -376.16773 0 119700 -376.16773 -376.16773 -0.00019779379 -0.00010089768 -0.00027987322 -0.00021261048 -376.16773 0 119749 -376.16773 -376.16773 1.8606049e-08 7.6990709e-08 8.844484e-09 -3.0017045e-08 -376.16773 0 Loop time of 0.87889 on 1 procs for 791 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 = -376.095206322 -376.167732431 -376.167732431 Force two-norm initial, final = 1.88467 4.11698e-10 Force max component initial, final = 1.52137 1.31929e-10 Final line search alpha, max atom move = 1 1.31929e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80058 | 0.80058 | 0.80058 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016202 | 0.016202 | 0.016202 | 0.0 | 1.84 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.10 Other | | 0.06109 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17948 ave 17948 max 17948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17948 Ave neighs/atom = 154.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119749 -376.27262 -376.27262 77.338318 1385.2565 207.06674 -1360.3083 -376.27262 0 119800 -376.35788 -376.35788 -36.275438 -4.1412032 -58.573784 -46.111326 -376.35788 0 119900 -376.36188 -376.36188 -16.095439 -13.266772 -13.447621 -21.571924 -376.36188 0 120000 -376.36219 -376.36219 -7.1524928 -2.4713738 -8.7393487 -10.246756 -376.36219 0 120100 -376.36222 -376.36222 -1.1042841 -1.4294944 -1.1761677 -0.70719018 -376.36222 0 120200 -376.36222 -376.36222 1.1543275 2.0536772 0.80931677 0.59998848 -376.36222 0 120300 -376.36222 -376.36222 0.13507541 0.18607835 0.20819619 0.010951705 -376.36222 0 120400 -376.36222 -376.36222 0.078976801 0.11697882 0.045162431 0.074789148 -376.36222 0 120500 -376.36222 -376.36222 0.00057432513 0.00042810263 0.00070148751 0.00059338524 -376.36222 0 120600 -376.36222 -376.36222 1.1556859e-08 1.1881082e-08 2.4935979e-10 2.2540136e-08 -376.36222 0 120659 -376.36222 -376.36222 -3.4682027e-09 -4.201869e-09 -2.4215254e-09 -3.7812137e-09 -376.36222 0 Loop time of 1.03177 on 1 procs for 910 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 = -376.272623309 -376.36221723 -376.36221723 Force two-norm initial, final = 2.67895 1.04705e-11 Force max component initial, final = 1.79402 5.42626e-12 Final line search alpha, max atom move = 1 5.42626e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93789 | 0.93789 | 0.93789 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019655 | 0.019655 | 0.019655 | 0.0 | 1.90 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.10 Other | | 0.07306 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17948 ave 17948 max 17948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17948 Ave neighs/atom = 154.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120659 -376.37175 -376.37175 50.49363 1400.0008 641.76877 -1890.2887 -376.37175 0 120700 -376.49088 -376.49088 -2.5124584 198.68323 -144.52338 -61.697222 -376.49088 0 120800 -376.50106 -376.50106 -27.473875 4.6791264 -26.551167 -60.549584 -376.50106 0 120900 -376.50224 -376.50224 1.9406891 9.1183089 3.28526 -6.5815016 -376.50224 0 121000 -376.50231 -376.50231 17.412521 8.4590808 20.931243 22.847238 -376.50231 0 121100 -376.50231 -376.50231 -0.1876736 -0.26490449 -0.23635554 -0.06176077 -376.50231 0 121200 -376.50231 -376.50231 -0.0088885222 -0.019458623 -0.081828915 0.074621972 -376.50231 0 121218 -376.50231 -376.50231 -0.011422717 -0.035135644 0.020242877 -0.019375384 -376.50231 0 Loop time of 0.673 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.371746367 -376.502310904 -376.502310904 Force two-norm initial, final = 3.33979 7.59412e-05 Force max component initial, final = 2.44741 4.52947e-05 Final line search alpha, max atom move = 1 4.52947e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58137 | 0.58137 | 0.58137 | 0.0 | 86.38 Neigh | 0.033266 | 0.033266 | 0.033266 | 0.0 | 4.94 Comm | 0.013404 | 0.013404 | 0.013404 | 0.0 | 1.99 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.09 Other | | 0.04423 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17824 ave 17824 max 17824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17824 Ave neighs/atom = 153.655 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121218 -376.36442 -376.36442 100.01187 1004.5439 1047.3417 -1751.85 -376.36442 0 121300 -376.55173 -376.55173 -23.598533 2.2359706 -90.231809 17.200239 -376.55173 0 121400 -376.55322 -376.55322 8.3580543 7.8842015 8.2796647 8.9102968 -376.55322 0 121500 -376.55357 -376.55357 2.725673 -0.78164189 3.6137802 5.3448807 -376.55357 0 121600 -376.55364 -376.55364 -0.10970908 0.084147867 -0.52690464 0.11362953 -376.55364 0 121700 -376.55364 -376.55364 -0.0043062486 -0.0059735877 -0.0016526724 -0.0052924856 -376.55364 0 121748 -376.55364 -376.55364 -0.028221361 -0.010051301 -0.027422326 -0.047190457 -376.55364 0 Loop time of 0.61542 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.36441507 -376.553644077 -376.553644077 Force two-norm initial, final = 3.25283 7.31749e-05 Force max component initial, final = 2.26605 6.13175e-05 Final line search alpha, max atom move = 1 6.13175e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54147 | 0.54147 | 0.54147 | 0.0 | 87.98 Neigh | 0.020903 | 0.020903 | 0.020903 | 0.0 | 3.40 Comm | 0.011915 | 0.011915 | 0.011915 | 0.0 | 1.94 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.10 Other | | 0.04043 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17676 ave 17676 max 17676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17676 Ave neighs/atom = 152.379 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121748 -376.24564 -376.24564 678.60017 1376.288 1251.2641 -591.7515 -376.24564 0 121800 -376.44998 -376.44998 -171.69236 -44.62517 -191.21034 -279.24157 -376.44998 0 121900 -376.45161 -376.45161 -16.663721 1.8332924 -8.7466207 -43.077835 -376.45161 0 122000 -376.45166 -376.45166 -0.45959906 -0.95048577 0.62009168 -1.0484031 -376.45166 0 122100 -376.45166 -376.45166 0.032283834 0.47577648 -0.52394891 0.14502393 -376.45166 0 122200 -376.45166 -376.45166 0.032031188 0.030072718 0.04212971 0.023891138 -376.45166 0 122300 -376.45166 -376.45166 -0.00063803764 -0.001332243 0.0040914089 -0.0046732789 -376.45166 0 122400 -376.45166 -376.45166 -0.00013638684 -0.00027432607 -0.00016010766 2.5273198e-05 -376.45166 0 122500 -376.45166 -376.45166 -1.4494868e-07 -3.3946195e-06 6.9400531e-07 2.2657682e-06 -376.45166 0 122578 -376.45166 -376.45166 1.5152449e-09 1.653328e-09 1.3961477e-09 1.4962592e-09 -376.45166 0 Loop time of 0.94333 on 1 procs for 830 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 = -376.245642282 -376.451658055 -376.451658055 Force two-norm initial, final = 2.98008 5.41208e-12 Force max component initial, final = 1.77815 2.12948e-12 Final line search alpha, max atom move = 1 2.12948e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86087 | 0.86087 | 0.86087 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01737 | 0.01737 | 0.01737 | 0.0 | 1.84 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.10 Other | | 0.06398 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17960 ave 17960 max 17960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17960 Ave neighs/atom = 154.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122578 -375.88651 -375.88651 1670.6485 2174.2443 1802.6609 1035.0404 -375.88651 0 122600 -376.12159 -376.12159 30.425669 -170.36481 253.46519 8.1766263 -376.12159 0 122700 -376.12834 -376.12834 -34.562203 -31.799131 -44.039943 -27.847535 -376.12834 0 122800 -376.12868 -376.12868 -18.879449 -2.3211051 1.8320123 -56.149255 -376.12868 0 122900 -376.12871 -376.12871 -0.078986566 -0.12717357 -0.042674915 -0.067111214 -376.12871 0 122972 -376.12871 -376.12871 0.00014585634 0.00028803309 0.0006696427 -0.00052010676 -376.12871 0 Loop time of 0.471136 on 1 procs for 394 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 = -375.886512797 -376.128710585 -376.128710585 Force two-norm initial, final = 4.25886 2.71701e-06 Force max component initial, final = 2.80906 8.66354e-07 Final line search alpha, max atom move = 1 8.66354e-07 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43103 | 0.43103 | 0.43103 | 0.0 | 91.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083911 | 0.0083911 | 0.0083911 | 0.0 | 1.78 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.10 Other | | 0.03118 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17964 ave 17964 max 17964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17964 Ave neighs/atom = 154.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122972 -375.3717 -375.3717 1647.6994 1025.4502 1820.98 2096.6679 -375.3717 0 123000 -375.70098 -375.70098 -256.20904 -294.71715 -307.14669 -166.7633 -375.70098 0 123100 -375.72785 -375.72785 -8.8403013 35.848398 -19.642807 -42.726495 -375.72785 0 123200 -375.72839 -375.72839 5.5921474 6.2655031 5.1245956 5.3863434 -375.72839 0 123300 -375.72839 -375.72839 -0.15605657 -0.12262006 -0.16835404 -0.1771956 -375.72839 0 123400 -375.72839 -375.72839 0.00012884557 0.00012684215 8.7250148e-05 0.00017244441 -375.72839 0 123418 -375.72839 -375.72839 7.8961107e-06 3.5815042e-05 -5.8699754e-05 4.6573045e-05 -375.72839 0 Loop time of 0.506136 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.371698578 -375.728392995 -375.728392995 Force two-norm initial, final = 4.36363 1.87174e-07 Force max component initial, final = 2.71184 7.59926e-08 Final line search alpha, max atom move = 1 7.59926e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46178 | 0.46178 | 0.46178 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094879 | 0.0094879 | 0.0094879 | 0.0 | 1.87 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.10 Other | | 0.03427 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17968 ave 17968 max 17968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17968 Ave neighs/atom = 154.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123418 -375.12743 -375.12743 2037.2364 1323.8137 1726.3451 3061.5502 -375.12743 0 123500 -375.49214 -375.49214 -109.40213 -112.53499 -165.7852 -49.886189 -375.49214 0 123600 -375.50529 -375.50529 33.66948 -14.587838 82.864653 32.731624 -375.50529 0 123700 -375.50553 -375.50553 2.6674179 1.9019645 3.4555274 2.6447618 -375.50553 0 123800 -375.50554 -375.50554 -0.016837604 0.30765898 0.11679721 -0.474969 -375.50554 0 123900 -375.50554 -375.50554 -0.002193017 -0.0010353723 -0.0064428242 0.00089914547 -375.50554 0 123949 -375.50554 -375.50554 0.00037501227 0.00019128992 0.00091283591 2.0910987e-05 -375.50554 0 Loop time of 0.607338 on 1 procs for 531 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.127430008 -375.505536873 -375.505536873 Force two-norm initial, final = 5.35768 1.25212e-06 Force max component initial, final = 3.96008 1.18488e-06 Final line search alpha, max atom move = 1 1.18488e-06 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5535 | 0.5535 | 0.5535 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011307 | 0.011307 | 0.011307 | 0.0 | 1.86 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.13 Other | | 0.04163 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17896 ave 17896 max 17896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17896 Ave neighs/atom = 154.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123949 -375.19942 -375.19942 1129.1251 181.42548 946.07825 2259.8717 -375.19942 0 124000 -375.48889 -375.48889 237.43591 253.87779 218.29256 240.13739 -375.48889 0 124100 -375.55051 -375.55051 -53.023102 -170.27179 -111.38262 122.5851 -375.55051 0 124200 -375.55561 -375.55561 87.625542 -72.580576 112.7836 222.6736 -375.55561 0 124300 -375.56181 -375.56181 23.901824 109.64116 41.572859 -79.508545 -375.56181 0 124400 -375.56225 -375.56225 12.118115 18.133511 12.455433 5.765402 -375.56225 0 124500 -375.56234 -375.56234 3.5080088 2.0220494 4.4157791 4.0861978 -375.56234 0 124600 -375.56234 -375.56234 0.0042952858 0.00018370564 0.006962391 0.0057397607 -375.56234 0 124700 -375.56234 -375.56234 -0.0037232346 -0.003093399 -0.0046258105 -0.0034504942 -375.56234 0 124800 -375.56234 -375.56234 9.0885528e-07 9.2620077e-06 1.9597993e-07 -6.7314218e-06 -375.56234 0 124803 -375.56234 -375.56234 -2.9778291e-07 -1.4784337e-06 2.399402e-06 -1.814317e-06 -375.56234 0 Loop time of 1.03712 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.199419996 -375.562341425 -375.562341425 Force two-norm initial, final = 3.74054 5.3154e-09 Force max component initial, final = 2.92744 3.10344e-09 Final line search alpha, max atom move = 1 3.10344e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88457 | 0.88457 | 0.88457 | 0.0 | 85.29 Neigh | 0.061113 | 0.061113 | 0.061113 | 0.0 | 5.89 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 2.05 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.09 Other | | 0.06904 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17976 ave 17976 max 17976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17976 Ave neighs/atom = 154.966 Neighbor list builds = 113 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124803 -375.65856 -375.65856 -138.54981 -1984.9989 609.5923 959.75715 -375.65856 0 124900 -376.22403 -376.22403 -132.62077 111.62276 -165.59692 -343.88813 -376.22403 0 125000 -377.78878 -377.78878 467.54378 796.96623 814.90916 -209.24406 -377.78878 0 125100 -377.83882 -377.83882 25.652872 144.26536 -0.24144292 -67.065297 -377.83882 0 125200 -377.85465 -377.85465 1.3402952 3.9808829 -4.0331197 4.0731225 -377.85465 0 125300 -377.85474 -377.85474 -0.24967795 -0.084004461 -0.15236924 -0.51266016 -377.85474 0 125400 -377.85474 -377.85474 -0.098557664 -0.068985523 -0.060959821 -0.16572765 -377.85474 0 125500 -377.85474 -377.85474 -0.0024457712 0.0013760552 -0.0067990124 -0.0019143564 -377.85474 0 125600 -377.85474 -377.85474 -5.277116e-06 -5.1074902e-06 -5.9641313e-06 -4.7597266e-06 -377.85474 0 125700 -377.85474 -377.85474 -1.318303e-09 -1.3721568e-09 -4.6503881e-09 2.0676359e-09 -377.85474 0 125701 -377.85474 -377.85474 6.4141837e-09 6.6335049e-09 3.0498592e-09 9.559187e-09 -377.85474 0 Loop time of 1.07441 on 1 procs for 898 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 = -375.658559697 -377.854743246 -377.854743246 Force two-norm initial, final = 3.44418 1.56603e-11 Force max component initial, final = 2.56278 1.25571e-11 Final line search alpha, max atom move = 1 1.25571e-11 Iterations, force evaluations = 898 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94295 | 0.94295 | 0.94295 | 0.0 | 87.76 Neigh | 0.043361 | 0.043361 | 0.043361 | 0.0 | 4.04 Comm | 0.020445 | 0.020445 | 0.020445 | 0.0 | 1.90 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.09 Other | | 0.06645 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2555 ave 2555 max 2555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18032 ave 18032 max 18032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18032 Ave neighs/atom = 155.448 Neighbor list builds = 85 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125701 -376.23689 -376.23689 3445.751 6932.4228 454.66845 2950.1616 -376.23689 0 125800 -377.79941 -377.79941 -24.621845 -33.248316 3.0481559 -43.665376 -377.79941 0 125900 -377.80678 -377.80678 -12.594184 -38.303436 6.7548758 -6.2339919 -377.80678 0 126000 -377.80698 -377.80698 -0.22813902 -1.9717683 6.0459923 -4.758641 -377.80698 0 126100 -377.80699 -377.80699 0.20553699 1.1494302 -0.23236526 -0.30045395 -377.80699 0 126200 -377.80699 -377.80699 0.092475722 0.10817138 -0.105104 0.27435978 -377.80699 0 126300 -377.80699 -377.80699 0.024228665 -0.0091103209 0.050939697 0.030856619 -377.80699 0 126400 -377.80699 -377.80699 0.010518814 0.011596778 0.0075373206 0.012422343 -377.80699 0 126500 -377.80699 -377.80699 -0.00010717459 -0.00037902971 -5.6799564e-05 0.0001143055 -377.80699 0 126600 -377.80699 -377.80699 -2.0322985e-07 -1.0297815e-07 -1.707344e-07 -3.3597701e-07 -377.80699 0 126676 -377.80699 -377.80699 -4.4181136e-09 -4.23154e-09 -4.8545577e-09 -4.168243e-09 -377.80699 0 Loop time of 1.10713 on 1 procs for 975 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 = -376.236892781 -377.806991138 -377.806991138 Force two-norm initial, final = 10.0367 1.1412e-11 Force max component initial, final = 8.80121 6.18579e-12 Final line search alpha, max atom move = 1 6.18579e-12 Iterations, force evaluations = 975 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0104 | 1.0104 | 1.0104 | 0.0 | 91.26 Neigh | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.05 Comm | 0.01981 | 0.01981 | 0.01981 | 0.0 | 1.79 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.10 Other | | 0.07514 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2562 ave 2562 max 2562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17884 ave 17884 max 17884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17884 Ave neighs/atom = 154.172 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126676 -377.5384 -377.5384 499.38596 -1991.9364 21.724051 3468.3702 -377.5384 0 126700 -377.91937 -377.91937 298.6354 209.57555 349.49592 336.83472 -377.91937 0 126800 -377.94165 -377.94165 30.58038 65.201275 66.170783 -39.630919 -377.94165 0 126900 -377.943 -377.943 0.33414709 -0.4234552 1.7826309 -0.35673438 -377.943 0 127000 -377.943 -377.943 0.43235511 1.1685804 0.20808842 -0.07960353 -377.943 0 127100 -377.943 -377.943 0.0081193726 0.040973304 -0.05300888 0.036393694 -377.943 0 127184 -377.943 -377.943 -0.012614394 -0.0027547407 -0.014878583 -0.020209857 -377.943 0 Loop time of 0.612915 on 1 procs for 508 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 = -377.538401 -377.943003599 -377.943003599 Force two-norm initial, final = 5.45898 3.27159e-05 Force max component initial, final = 4.42764 2.55347e-05 Final line search alpha, max atom move = 1 2.55347e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53523 | 0.53523 | 0.53523 | 0.0 | 87.33 Neigh | 0.025766 | 0.025766 | 0.025766 | 0.0 | 4.20 Comm | 0.011817 | 0.011817 | 0.011817 | 0.0 | 1.93 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.10 Other | | 0.03937 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 156.448 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127184 -377.69386 -377.69386 302.83667 -1370.4491 -261.9793 2540.9384 -377.69386 0 127200 -377.86498 -377.86498 -78.15191 2.7155969 -164.62741 -72.543921 -377.86498 0 127300 -377.88831 -377.88831 -73.633031 -43.990282 -192.79565 15.88684 -377.88831 0 127400 -377.89189 -377.89189 42.032303 64.639679 2.3338631 59.123368 -377.89189 0 127500 -377.89267 -377.89267 -2.6963175 -8.7420662 -5.1394788 5.7925927 -377.89267 0 127600 -377.89268 -377.89268 0.15123316 -0.35645214 0.73889021 0.071261425 -377.89268 0 127700 -377.89268 -377.89268 -0.059431663 0.0033922563 -0.10717728 -0.074509963 -377.89268 0 127800 -377.89268 -377.89268 -0.0012396874 -0.0053831189 0.0018398731 -0.00017581651 -377.89268 0 127900 -377.89268 -377.89268 1.2575618e-07 -8.445431e-05 1.1873002e-05 7.2958576e-05 -377.89268 0 128000 -377.89268 -377.89268 -2.730583e-10 4.2616418e-09 -3.9910264e-10 -4.681714e-09 -377.89268 0 128100 -377.89268 -377.89268 4.1994433e-09 1.258078e-08 6.9941911e-09 -6.9766412e-09 -377.89268 0 128146 -377.89268 -377.89268 3.2908787e-10 -1.3026834e-09 1.3010633e-09 9.8888378e-10 -377.89268 0 Loop time of 1.15467 on 1 procs for 962 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 = -377.693861743 -377.892679178 -377.892679178 Force two-norm initial, final = 4.00189 3.22327e-12 Force max component initial, final = 3.24192 1.67551e-12 Final line search alpha, max atom move = 1 1.67551e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 87.96 Neigh | 0.037994 | 0.037994 | 0.037994 | 0.0 | 3.29 Comm | 0.023056 | 0.023056 | 0.023056 | 0.0 | 2.00 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.09 Other | | 0.0767 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17692 ave 17692 max 17692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17692 Ave neighs/atom = 152.517 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128146 -377.68656 -377.68656 471.0884 205.95621 -358.94422 1566.2532 -377.68656 0 128200 -377.81228 -377.81228 -124.7043 -21.166991 -201.33518 -151.61073 -377.81228 0 128300 -377.81559 -377.81559 -0.34963659 -3.6642871 0.26848953 2.3468878 -377.81559 0 128400 -377.81582 -377.81582 -2.7988252 -3.2286576 -2.1855369 -2.9822811 -377.81582 0 128500 -377.81582 -377.81582 -1.6693684 -0.84047074 -2.7804418 -1.3871926 -377.81582 0 128600 -377.81582 -377.81582 -0.0045747207 -0.020152875 -0.015908263 0.022336976 -377.81582 0 128700 -377.81582 -377.81582 -0.00027443791 -0.00017360228 -0.00017751612 -0.00047219532 -377.81582 0 128800 -377.81582 -377.81582 -1.501209e-05 -1.9725788e-05 -1.3342066e-06 -2.3976277e-05 -377.81582 0 128856 -377.81582 -377.81582 1.7408083e-08 -2.7426481e-07 1.9308417e-07 1.3340489e-07 -377.81582 0 Loop time of 0.812809 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.686561285 -377.815823523 -377.815823523 Force two-norm initial, final = 2.53711 2.32801e-09 Force max component initial, final = 1.99899 5.236e-10 Final line search alpha, max atom move = 1 5.236e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73733 | 0.73733 | 0.73733 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 1.86 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.10 Other | | 0.05944 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17892 ave 17892 max 17892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17892 Ave neighs/atom = 154.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128856 -377.62804 -377.62804 517.55594 962.57429 -33.154577 623.24811 -377.62804 0 128900 -377.75835 -377.75835 33.946524 50.356174 -62.1511 113.6345 -377.75835 0 129000 -377.7598 -377.7598 -0.88163624 24.092456 -32.350784 5.6134195 -377.7598 0 129100 -377.75991 -377.75991 0.3791699 1.0274216 0.43832635 -0.32823823 -377.75991 0 129200 -377.75991 -377.75991 -0.09537058 0.23793784 -0.11139321 -0.41265637 -377.75991 0 129300 -377.75991 -377.75991 0.12747773 0.23396931 -0.29166385 0.44012773 -377.75991 0 129373 -377.75991 -377.75991 0.00013679745 -0.0014885447 -0.00041624781 0.0023151848 -377.75991 0 Loop time of 0.602886 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.628037895 -377.759911531 -377.759911531 Force two-norm initial, final = 2.14812 9.61903e-06 Force max component initial, final = 1.22835 2.9588e-06 Final line search alpha, max atom move = 1 2.9588e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55037 | 0.55037 | 0.55037 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01147 | 0.01147 | 0.01147 | 0.0 | 1.90 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.04035 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17952 ave 17952 max 17952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17952 Ave neighs/atom = 154.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129373 -377.55832 -377.55832 1201.8933 3195.0444 328.85158 81.783794 -377.55832 0 129400 -377.72245 -377.72245 -17.187874 -244.36241 303.24742 -110.44864 -377.72245 0 129500 -377.72534 -377.72534 1.9689286 19.531249 7.1831508 -20.807614 -377.72534 0 129600 -377.72545 -377.72545 -0.87040015 -0.50215446 -1.5154076 -0.59363844 -377.72545 0 129700 -377.72545 -377.72545 1.6944588 1.0456462 2.4772026 1.5605276 -377.72545 0 129800 -377.72545 -377.72545 0.069700723 -0.10642319 0.35499235 -0.039466985 -377.72545 0 129878 -377.72545 -377.72545 0.0016431295 0.0012714881 0.001796765 0.0018611354 -377.72545 0 Loop time of 0.591849 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.558320439 -377.725453403 -377.725453403 Force two-norm initial, final = 4.40135 4.81906e-06 Force max component initial, final = 4.07711 2.38963e-06 Final line search alpha, max atom move = 1 2.38963e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52349 | 0.52349 | 0.52349 | 0.0 | 88.45 Neigh | 0.01295 | 0.01295 | 0.01295 | 0.0 | 2.19 Comm | 0.011543 | 0.011543 | 0.011543 | 0.0 | 1.95 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.09 Other | | 0.04323 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129878 -377.4399 -377.4399 1306.8988 3760.3437 748.05319 -587.70052 -377.4399 0 129900 -377.68335 -377.68335 32.478322 54.488428 -254.05063 296.99717 -377.68335 0 130000 -377.70218 -377.70218 0.99763317 -16.238636 20.527242 -1.2957065 -377.70218 0 130100 -377.70347 -377.70347 16.572045 9.9594065 22.57017 17.186558 -377.70347 0 130200 -377.70354 -377.70354 -0.2590789 -0.31153729 -0.33604727 -0.12965214 -377.70354 0 130300 -377.70354 -377.70354 -0.05182391 0.13203108 0.57526343 -0.86276624 -377.70354 0 130400 -377.70354 -377.70354 -0.064147154 -0.18447285 0.028824408 -0.036793019 -377.70354 0 130500 -377.70354 -377.70354 -0.038048248 -0.059008689 0.012140607 -0.067276662 -377.70354 0 130600 -377.70354 -377.70354 0.0024288494 0.002981134 -0.0017242975 0.0060297117 -377.70354 0 130700 -377.70354 -377.70354 0.00027148771 0.00025004303 0.00057781114 -1.339104e-05 -377.70354 0 130800 -377.70354 -377.70354 1.0794409e-06 9.7504021e-07 -6.9855986e-07 2.9618424e-06 -377.70354 0 130900 -377.70354 -377.70354 -9.6299117e-09 -1.3013355e-09 -7.2536293e-09 -2.033477e-08 -377.70354 0 130950 -377.70354 -377.70354 4.9195536e-09 3.2841101e-09 9.9775147e-09 1.4970362e-09 -377.70354 0 Loop time of 1.27578 on 1 procs for 1072 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 = -377.439895689 -377.703544216 -377.703544216 Force two-norm initial, final = 5.23183 1.44693e-11 Force max component initial, final = 4.80124 1.27174e-11 Final line search alpha, max atom move = 1 1.27174e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1257 | 1.1257 | 1.1257 | 0.0 | 88.24 Neigh | 0.038383 | 0.038383 | 0.038383 | 0.0 | 3.01 Comm | 0.024905 | 0.024905 | 0.024905 | 0.0 | 1.95 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.09 Other | | 0.08535 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17832 ave 17832 max 17832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17832 Ave neighs/atom = 153.724 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130950 -377.32406 -377.32406 1156.7914 3203.4376 1135.9697 -869.03306 -377.32406 0 131000 -377.74089 -377.74089 -18.428322 1.5075775 -113.78025 56.987705 -377.74089 0 131100 -377.7515 -377.7515 -43.342588 0.81199716 -154.72636 23.886597 -377.7515 0 131200 -377.75199 -377.75199 -1.3672261 -0.97349276 -2.1295083 -0.99867722 -377.75199 0 131300 -377.75199 -377.75199 -0.0070407849 -0.038312423 -0.001670231 0.018860299 -377.75199 0 131400 -377.75199 -377.75199 -2.9400292e-07 -9.5165658e-07 3.4899609e-06 -3.4203131e-06 -377.75199 0 131500 -377.75199 -377.75199 6.7213822e-10 -8.1515691e-09 3.2743232e-09 6.8936605e-09 -377.75199 0 131534 -377.75199 -377.75199 -3.5330112e-10 7.401477e-10 -5.2143797e-09 3.4143286e-09 -377.75199 0 Loop time of 0.674908 on 1 procs for 584 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.324064354 -377.751993177 -377.751993177 Force two-norm initial, final = 4.90397 8.09995e-12 Force max component initial, final = 4.08718 6.62963e-12 Final line search alpha, max atom move = 1 6.62963e-12 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59869 | 0.59869 | 0.59869 | 0.0 | 88.71 Neigh | 0.01946 | 0.01946 | 0.01946 | 0.0 | 2.88 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 1.90 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.04319 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131534 -377.39594 -377.39594 1068.0377 2376.4467 1047.7355 -220.06907 -377.39594 0 131600 -377.92346 -377.92346 -12.587412 -64.209791 13.890689 12.556867 -377.92346 0 131700 -377.9251 -377.9251 -13.037069 -30.134861 -10.270217 1.2938719 -377.9251 0 131800 -377.92518 -377.92518 0.39309485 -0.84667108 0.91992196 1.1060337 -377.92518 0 131900 -377.92518 -377.92518 -0.001527343 -0.023539091 0.0026492037 0.016307858 -377.92518 0 132000 -377.92518 -377.92518 -9.2923604e-06 -4.4334308e-05 1.8494264e-05 -2.0370366e-06 -377.92518 0 132100 -377.92518 -377.92518 2.3248815e-08 2.5848269e-08 6.7453616e-08 -2.355544e-08 -377.92518 0 132200 -377.92518 -377.92518 -1.0391548e-09 6.1745886e-11 8.3092726e-10 -4.0101376e-09 -377.92518 0 132216 -377.92518 -377.92518 -3.0301518e-09 -2.5976038e-09 -7.0867977e-09 5.9394596e-10 -377.92518 0 Loop time of 0.776698 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.395936546 -377.925181771 -377.925181771 Force two-norm initial, final = 4.08614 9.97881e-12 Force max component initial, final = 3.0279 9.01299e-12 Final line search alpha, max atom move = 1 9.01299e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70479 | 0.70479 | 0.70479 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014316 | 0.014316 | 0.014316 | 0.0 | 1.84 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.10 Other | | 0.0567 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18052 ave 18052 max 18052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18052 Ave neighs/atom = 155.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132216 -377.63866 -377.63866 719.7177 643.79951 626.27763 889.07598 -377.63866 0 132300 -378.12601 -378.12601 142.14018 208.49637 137.42795 80.496205 -378.12601 0 132400 -378.13466 -378.13466 -38.901184 -95.179824 -21.947337 0.42360946 -378.13466 0 132500 -378.13533 -378.13533 33.437437 32.00343 24.527704 43.781178 -378.13533 0 132600 -378.13536 -378.13536 -0.18512071 -0.35502626 0.04685968 -0.24719555 -378.13536 0 132700 -378.13536 -378.13536 0.00022457435 0.0002278571 -5.9873541e-05 0.00050573949 -378.13536 0 132800 -378.13536 -378.13536 8.1043633e-06 8.2487998e-06 2.1802531e-06 1.3884037e-05 -378.13536 0 132900 -378.13536 -378.13536 -1.4911498e-08 4.1579958e-08 8.1852493e-08 -1.6816694e-07 -378.13536 0 132973 -378.13536 -378.13536 3.7214399e-09 3.8859388e-10 5.4314709e-09 5.3442549e-09 -378.13536 0 Loop time of 0.884394 on 1 procs for 757 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 = -377.638656596 -378.135364118 -378.135364118 Force two-norm initial, final = 2.94451 1.26739e-11 Force max component initial, final = 1.13241 6.93593e-12 Final line search alpha, max atom move = 1 6.93593e-12 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7794 | 0.7794 | 0.7794 | 0.0 | 88.13 Neigh | 0.026155 | 0.026155 | 0.026155 | 0.0 | 2.96 Comm | 0.020229 | 0.020229 | 0.020229 | 0.0 | 2.29 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.10 Other | | 0.05764 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2627 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132973 -377.88916 -377.88916 249.20644 -1539.5411 230.2928 2056.8676 -377.88916 0 133000 -378.23325 -378.23325 148.66091 15.241222 10.902631 419.83887 -378.23325 0 133100 -378.25551 -378.25551 -55.642155 -110.81963 -28.111717 -27.995119 -378.25551 0 133200 -378.25754 -378.25754 -11.532337 -13.247195 -24.716326 3.3665117 -378.25754 0 133300 -378.25775 -378.25775 -2.1590895 2.3654108 -3.3380949 -5.5045843 -378.25775 0 133400 -378.25775 -378.25775 -0.17940447 0.063183364 -0.66620669 0.064809918 -378.25775 0 133500 -378.25775 -378.25775 -0.33170423 -0.12801906 -0.36921165 -0.49788198 -378.25775 0 133600 -378.25775 -378.25775 -0.24423041 -0.39173966 -0.41449277 0.073541197 -378.25775 0 133700 -378.25775 -378.25775 0.79958478 0.061883154 0.58932345 1.7475477 -378.25775 0 133763 -378.25775 -378.25775 -0.0009418163 -0.0013766313 0.001329802 -0.0027786196 -378.25775 0 Loop time of 0.929382 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.889161043 -378.257752925 -378.257752925 Force two-norm initial, final = 3.88928 6.09883e-06 Force max component initial, final = 2.6242 3.52251e-06 Final line search alpha, max atom move = 1 3.52251e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82001 | 0.82001 | 0.82001 | 0.0 | 88.23 Neigh | 0.02973 | 0.02973 | 0.02973 | 0.0 | 3.20 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 1.95 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.10 Other | | 0.06044 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 59 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133763 -377.94185 -377.94185 379.23378 -2219.1085 328.2695 3028.5403 -377.94185 0 133800 -378.18948 -378.18948 173.24483 -170.02254 454.48728 235.26976 -378.18948 0 133900 -378.20101 -378.20101 -74.004613 -15.478355 -152.45488 -54.0806 -378.20101 0 134000 -378.20142 -378.20142 -1.9620533 -1.7211647 -5.4840461 1.3190509 -378.20142 0 134100 -378.2015 -378.2015 -4.1891367 -3.0381919 -4.2771126 -5.2521058 -378.2015 0 134200 -378.2015 -378.2015 -0.2244811 -0.29251279 -0.17377036 -0.20716014 -378.2015 0 134300 -378.2015 -378.2015 -2.3048399e-06 3.4200219e-05 -4.3654492e-05 2.5397539e-06 -378.2015 0 134400 -378.2015 -378.2015 2.2499597e-06 2.3436062e-06 1.8958811e-06 2.5103917e-06 -378.2015 0 134500 -378.2015 -378.2015 1.9726915e-09 -3.4181477e-08 4.0397784e-08 -2.9823285e-10 -378.2015 0 134546 -378.2015 -378.2015 -5.204285e-10 -4.7750098e-09 -3.2036759e-09 6.4174002e-09 -378.2015 0 Loop time of 0.907271 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.941846886 -378.201497512 -378.201497512 Force two-norm initial, final = 5.14252 1.3151e-11 Force max component initial, final = 3.86471 8.13191e-12 Final line search alpha, max atom move = 1 8.13191e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78777 | 0.78777 | 0.78777 | 0.0 | 86.83 Neigh | 0.040793 | 0.040793 | 0.040793 | 0.0 | 4.50 Comm | 0.018474 | 0.018474 | 0.018474 | 0.0 | 2.04 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.09 Other | | 0.05922 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18248 ave 18248 max 18248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18248 Ave neighs/atom = 157.31 Neighbor list builds = 80 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134546 -377.78261 -377.78261 551.40207 -2271.6647 387.75954 3538.1114 -377.78261 0 134600 -377.94893 -377.94893 42.915281 106.49419 62.011327 -39.759676 -377.94893 0 134700 -377.95509 -377.95509 -13.355464 2.5212457 -15.269512 -27.318126 -377.95509 0 134800 -377.95516 -377.95516 1.0887774 2.4156731 0.62785272 0.2228065 -377.95516 0 134900 -377.95516 -377.95516 -0.1383745 -0.35102211 -0.20726824 0.14316685 -377.95516 0 135000 -377.95516 -377.95516 -0.010368147 -0.0030712509 -0.01946577 -0.008567421 -377.95516 0 135065 -377.95516 -377.95516 -2.2308055e-05 -0.00068345923 0.00082966531 -0.00021313025 -377.95516 0 Loop time of 0.60571 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.782609643 -377.955159736 -377.955159736 Force two-norm initial, final = 5.61824 2.03318e-06 Force max component initial, final = 4.5151 1.05964e-06 Final line search alpha, max atom move = 1 1.05964e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52394 | 0.52394 | 0.52394 | 0.0 | 86.50 Neigh | 0.025163 | 0.025163 | 0.025163 | 0.0 | 4.15 Comm | 0.015669 | 0.015669 | 0.015669 | 0.0 | 2.59 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.09 Other | | 0.0403 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18072 ave 18072 max 18072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18072 Ave neighs/atom = 155.793 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135065 -377.52947 -377.52947 1419.9016 -578.10088 728.40292 4109.4028 -377.52947 0 135100 -377.62997 -377.62997 -28.658185 -0.064157974 24.715934 -110.62633 -377.62997 0 135200 -377.64047 -377.64047 -42.665061 -85.811413 -22.528543 -19.655229 -377.64047 0 135300 -377.64188 -377.64188 -3.5361203 0.45328904 -3.0235818 -8.0380683 -377.64188 0 135400 -377.64194 -377.64194 -1.8543329 -1.3139714 -2.3568368 -1.8921906 -377.64194 0 135500 -377.64194 -377.64194 0.1803712 0.14834625 0.28973455 0.10303279 -377.64194 0 135600 -377.64194 -377.64194 0.0023469811 -0.012014057 0.047853577 -0.028798577 -377.64194 0 135700 -377.64194 -377.64194 -0.003831437 -0.0056919713 0.0013456126 -0.0071479522 -377.64194 0 135800 -377.64194 -377.64194 -2.9877724e-05 -7.4519428e-05 -3.4192489e-05 1.9078745e-05 -377.64194 0 135900 -377.64194 -377.64194 -4.4548911e-08 -1.0529154e-07 2.4509385e-07 -2.7344905e-07 -377.64194 0 135917 -377.64194 -377.64194 -4.0524397e-08 -3.1232749e-08 -4.7078386e-08 -4.3262054e-08 -377.64194 0 Loop time of 1.00041 on 1 procs for 852 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 = -377.529468691 -377.641938445 -377.641938445 Force two-norm initial, final = 5.53592 9.64846e-11 Force max component initial, final = 5.24622 6.03521e-11 Final line search alpha, max atom move = 1 6.03521e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88295 | 0.88295 | 0.88295 | 0.0 | 88.26 Neigh | 0.027152 | 0.027152 | 0.027152 | 0.0 | 2.71 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 2.15 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.10 Other | | 0.06759 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18088 ave 18088 max 18088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18088 Ave neighs/atom = 155.931 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135917 -377.27934 -377.27934 1181.5271 -138.60302 575.70673 3107.4776 -377.27934 0 136000 -377.33014 -377.33014 -10.451457 -9.9031877 -5.0046793 -16.446504 -377.33014 0 136100 -377.33092 -377.33092 0.43472338 -10.007214 -4.6767984 15.988183 -377.33092 0 136200 -377.33109 -377.33109 0.40639329 -0.29034742 0.51059831 0.99892899 -377.33109 0 136300 -377.33109 -377.33109 0.49280789 0.13157906 1.0115353 0.33530933 -377.33109 0 136400 -377.33109 -377.33109 0.0022559788 0.0058014046 0.0048490233 -0.0038824914 -377.33109 0 136500 -377.33109 -377.33109 9.6913539e-05 0.00020176171 -8.2613183e-05 0.00017159209 -377.33109 0 136580 -377.33109 -377.33109 2.13351e-06 1.5767137e-06 3.5017794e-07 4.4736383e-06 -377.33109 0 Loop time of 0.737034 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.279340316 -377.331094453 -377.331094453 Force two-norm initial, final = 4.15812 6.29697e-09 Force max component initial, final = 3.97917 5.72048e-09 Final line search alpha, max atom move = 1 5.72048e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67078 | 0.67078 | 0.67078 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014271 | 0.014271 | 0.014271 | 0.0 | 1.94 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.11 Other | | 0.05108 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17956 ave 17956 max 17956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17956 Ave neighs/atom = 154.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136580 -376.97376 -376.97376 1020.5422 801.28697 401.15381 1859.1858 -376.97376 0 136600 -377.00013 -377.00013 -125.45179 -209.82382 -190.92729 24.395726 -377.00013 0 136700 -377.00446 -377.00446 2.5479396 6.9617483 -15.799092 16.481163 -377.00446 0 136800 -377.00454 -377.00454 -15.926592 -17.600611 -11.100106 -19.07906 -377.00454 0 136900 -377.00454 -377.00454 0.012555989 -0.028436319 0.052421141 0.013683144 -377.00454 0 137000 -377.00454 -377.00454 -5.5991532e-06 -8.1443239e-06 1.8305086e-05 -2.6958222e-05 -377.00454 0 137005 -377.00454 -377.00454 0.00057867648 0.00052830792 0.0006501111 0.00055761042 -377.00454 0 Loop time of 0.475107 on 1 procs for 425 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 = -376.973762051 -377.004539589 -377.004539589 Force two-norm initial, final = 2.73297 1.31001e-06 Force max component initial, final = 2.38642 8.3644e-07 Final line search alpha, max atom move = 1 8.3644e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43174 | 0.43174 | 0.43174 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009562 | 0.009562 | 0.009562 | 0.0 | 2.01 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.10 Other | | 0.03322 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137005 -376.59396 -376.59396 1664.7832 2993.4877 366.21014 1634.6519 -376.59396 0 137100 -376.7008 -376.7008 32.775003 19.323336 71.348428 7.6532463 -376.7008 0 137200 -376.70259 -376.70259 -6.0383192 19.989507 -11.162406 -26.942058 -376.70259 0 137300 -376.70294 -376.70294 0.72923166 0.96535908 0.02053376 1.2018021 -376.70294 0 137400 -376.70294 -376.70294 0.0054918708 0.019622655 -0.10199286 0.098845817 -376.70294 0 137500 -376.70294 -376.70294 -0.024015771 -0.017602657 -0.057567619 0.0031229644 -376.70294 0 137600 -376.70294 -376.70294 -0.0047584684 -0.038143598 0.042695231 -0.018827038 -376.70294 0 137700 -376.70294 -376.70294 0.0063317012 0.0043863629 -0.026420651 0.041029392 -376.70294 0 137800 -376.70294 -376.70294 5.4375516e-05 3.4201604e-05 7.3484564e-05 5.544038e-05 -376.70294 0 137810 -376.70294 -376.70294 0.00035917824 0.00032071778 1.0813937e-05 0.00074600302 -376.70294 0 Loop time of 0.903396 on 1 procs for 805 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 = -376.593963467 -376.702942752 -376.702942752 Force two-norm initial, final = 4.47808 1.04968e-06 Force max component initial, final = 3.85012 9.61204e-07 Final line search alpha, max atom move = 1 9.61204e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82094 | 0.82094 | 0.82094 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017296 | 0.017296 | 0.017296 | 0.0 | 1.91 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.10 Other | | 0.06407 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17896 ave 17896 max 17896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17896 Ave neighs/atom = 154.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137810 -376.356 -376.356 1908.3552 3753.3892 307.69779 1663.9785 -376.356 0 137900 -376.50247 -376.50247 36.732896 37.624434 64.663933 7.9103218 -376.50247 0 138000 -376.50441 -376.50441 -5.3987023 8.1196631 6.2130167 -30.528787 -376.50441 0 138100 -376.5045 -376.5045 2.2226323 1.7037446 0.007928143 4.9562242 -376.5045 0 138200 -376.50451 -376.50451 -0.11268915 1.8833155 -2.3078543 0.086471359 -376.50451 0 138300 -376.50451 -376.50451 -0.010749951 -0.004383112 0.0029111002 -0.030777842 -376.50451 0 138371 -376.50451 -376.50451 0.025006938 0.0067082084 0.052799781 0.015512826 -376.50451 0 Loop time of 0.643545 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.356002432 -376.504509919 -376.504509919 Force two-norm initial, final = 5.41901 7.2634e-05 Force max component initial, final = 4.84893 6.85793e-05 Final line search alpha, max atom move = 1 6.85793e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58326 | 0.58326 | 0.58326 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01206 | 0.01206 | 0.01206 | 0.0 | 1.87 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.10 Other | | 0.04746 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17848 ave 17848 max 17848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17848 Ave neighs/atom = 153.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138371 -376.16755 -376.16755 1486.6308 2942.7273 129.98943 1387.1757 -376.16755 0 138400 -376.30956 -376.30956 -85.359013 116.06183 -38.939864 -333.199 -376.30956 0 138500 -376.31461 -376.31461 -9.0512025 -1.8202276 8.7854367 -34.118817 -376.31461 0 138600 -376.31479 -376.31479 -18.962745 -26.557248 -11.278646 -19.05234 -376.31479 0 138700 -376.31481 -376.31481 -6.9285332 -1.1485168 -10.785129 -8.8519534 -376.31481 0 138800 -376.31481 -376.31481 -0.076106932 0.075473737 -0.20040045 -0.10339409 -376.31481 0 138900 -376.31481 -376.31481 -0.057007903 -0.11415345 -0.059326697 0.00245644 -376.31481 0 139000 -376.31481 -376.31481 -0.0094916968 0.0091710746 -0.021531127 -0.016115038 -376.31481 0 139100 -376.31481 -376.31481 0.068418889 0.063798091 0.077059413 0.064399163 -376.31481 0 139200 -376.31481 -376.31481 8.8913487e-05 0.00014613303 -0.00052401231 0.00064461973 -376.31481 0 139270 -376.31481 -376.31481 3.0223955e-05 0.00025871749 -0.00015235769 -1.5687931e-05 -376.31481 0 Loop time of 1.01908 on 1 procs for 899 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 = -376.167550722 -376.314814518 -376.314814518 Force two-norm initial, final = 4.40698 4.06241e-07 Force max component initial, final = 3.81901 3.36209e-07 Final line search alpha, max atom move = 1 3.36209e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9284 | 0.9284 | 0.9284 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019134 | 0.019134 | 0.019134 | 0.0 | 1.88 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.10 Other | | 0.07036 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17824 ave 17824 max 17824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17824 Ave neighs/atom = 153.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139270 -375.86588 -375.86588 745.44512 1423.7696 -93.747249 906.31307 -375.86588 0 139300 -376.01035 -376.01035 14.180592 101.321 15.981834 -74.761061 -376.01035 0 139400 -376.01176 -376.01176 44.775145 59.609168 77.525819 -2.8095533 -376.01176 0 139500 -376.01181 -376.01181 0.36593941 0.46828698 0.33551943 0.29401181 -376.01181 0 139600 -376.01181 -376.01181 0.75581211 0.52205133 0.74688051 0.99850448 -376.01181 0 139700 -376.01181 -376.01181 0.46377464 1.0874976 0.36138096 -0.057554637 -376.01181 0 139800 -376.01181 -376.01181 0.28167852 0.65891728 0.17784661 0.0082716567 -376.01181 0 139900 -376.01181 -376.01181 0.22149021 0.45436832 0.16371087 0.046391433 -376.01181 0 140000 -376.01181 -376.01181 -0.012641573 -0.095308364 0.053299121 0.0040845234 -376.01181 0 140100 -376.01181 -376.01181 -4.3528242e-05 -0.0028271142 0.00035740212 0.0023391274 -376.01181 0 140155 -376.01181 -376.01181 -2.5612429e-05 -3.1541079e-05 -3.2168227e-05 -1.3127981e-05 -376.01181 0 Loop time of 0.989694 on 1 procs for 885 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 = -375.865878164 -376.011807685 -376.011807685 Force two-norm initial, final = 2.62455 1.24602e-07 Force max component initial, final = 1.85351 4.19046e-08 Final line search alpha, max atom move = 1 4.19046e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90076 | 0.90076 | 0.90076 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020343 | 0.020343 | 0.020343 | 0.0 | 2.06 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.10 Other | | 0.06743 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 153.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140155 -375.50435 -375.50435 266.46277 520.0704 -496.79908 776.117 -375.50435 0 140200 -375.68567 -375.68567 -113.79915 -161.34256 -94.481483 -85.573396 -375.68567 0 140300 -375.68675 -375.68675 -6.0148375 -8.2701313 -7.3633386 -2.4110428 -375.68675 0 140400 -375.68679 -375.68679 0.28044283 0.0058909172 -0.21299414 1.0484317 -375.68679 0 140500 -375.68679 -375.68679 -0.16328378 -0.6094502 -0.19906846 0.31866732 -375.68679 0 140600 -375.68679 -375.68679 0.00013793706 0.00022877975 -0.00031078185 0.00049581326 -375.68679 0 140700 -375.68679 -375.68679 6.3397692e-06 5.5139727e-06 7.2724126e-06 6.2329223e-06 -375.68679 0 140800 -375.68679 -375.68679 -9.5407602e-08 -2.5198757e-08 -1.9738676e-07 -6.3637286e-08 -375.68679 0 140894 -375.68679 -375.68679 7.7003555e-10 -5.0474955e-10 2.1289553e-09 6.8590087e-10 -375.68679 0 Loop time of 0.823693 on 1 procs for 739 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 = -375.504352385 -375.686794748 -375.686794748 Force two-norm initial, final = 2.18481 3.36677e-12 Force max component initial, final = 1.01166 2.7727e-12 Final line search alpha, max atom move = 1 2.7727e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7513 | 0.7513 | 0.7513 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015473 | 0.015473 | 0.015473 | 0.0 | 1.88 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.03 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.10 Other | | 0.05586 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17792 Ave neighs/atom = 153.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140894 -375.17082 -375.17082 170.97649 45.440159 -614.1128 1081.6021 -375.17082 0 140900 -375.33251 -375.33251 232.81368 432.60575 108.4617 157.37358 -375.33251 0 141000 -375.38356 -375.38356 34.642789 34.629632 37.268857 32.029877 -375.38356 0 141100 -375.38363 -375.38363 1.2225349 1.9774315 6.3909745 -4.7008014 -375.38363 0 141200 -375.38364 -375.38364 -0.37331111 -0.2644982 -0.41323023 -0.44220491 -375.38364 0 141300 -375.38364 -375.38364 0.24714554 0.37533669 0.017514117 0.34858583 -375.38364 0 141400 -375.38364 -375.38364 0.0029814283 0.0017084946 0.0036144913 0.0036212989 -375.38364 0 141500 -375.38364 -375.38364 0.00023272494 0.00021129681 5.6255538e-05 0.00043062248 -375.38364 0 141532 -375.38364 -375.38364 3.5463356e-06 3.1401668e-05 2.7554435e-05 -4.8317097e-05 -375.38364 0 Loop time of 0.731498 on 1 procs for 638 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 = -375.170824586 -375.383636158 -375.383636158 Force two-norm initial, final = 2.45549 8.45937e-08 Force max component initial, final = 1.40933 6.29466e-08 Final line search alpha, max atom move = 1 6.29466e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66604 | 0.66604 | 0.66604 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014177 | 0.014177 | 0.014177 | 0.0 | 1.94 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.10 Other | | 0.05039 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141532 -374.93391 -374.93391 -80.443325 -639.32011 -954.49636 1352.4865 -374.93391 0 141600 -375.15001 -375.15001 -32.281874 -68.880948 -61.794574 33.829902 -375.15001 0 141700 -375.15027 -375.15027 -3.1595203 -0.7313962 -0.088409835 -8.6587547 -375.15027 0 141800 -375.1503 -375.1503 -4.9042012 -5.0327612 -3.6226292 -6.0572131 -375.1503 0 141900 -375.1503 -375.1503 1.2564256 1.8473144 0.763658 1.1583044 -375.1503 0 142000 -375.1503 -375.1503 -0.001310426 -0.03135167 -0.029667324 0.057087716 -375.1503 0 142100 -375.1503 -375.1503 -0.00024234979 -0.0001071505 -0.00018472481 -0.00043517407 -375.1503 0 142103 -375.1503 -375.1503 0.00019354807 -0.0017666132 0.0018925476 0.00045470975 -375.1503 0 Loop time of 0.656665 on 1 procs for 571 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.933906924 -375.150302662 -375.150302662 Force two-norm initial, final = 2.91959 3.44494e-06 Force max component initial, final = 1.76211 2.46364e-06 Final line search alpha, max atom move = 1 2.46364e-06 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59855 | 0.59855 | 0.59855 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012211 | 0.012211 | 0.012211 | 0.0 | 1.86 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.09 Other | | 0.04518 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142103 -374.75188 -374.75188 416.54753 120.40399 -854.71344 1983.952 -374.75188 0 142200 -374.97836 -374.97836 -3.7654244 -5.5027618 -15.701298 9.9077862 -374.97836 0 142300 -374.98 -374.98 29.097445 62.673602 6.2420347 18.376697 -374.98 0 142400 -374.98067 -374.98067 -2.2227906 -0.64939785 -3.5778192 -2.4411548 -374.98067 0 142500 -374.98067 -374.98067 0.030536855 0.35759549 -0.7612149 0.49522998 -374.98067 0 142600 -374.98067 -374.98067 -0.00056726149 -0.00057253701 -0.00041666204 -0.00071258544 -374.98067 0 142661 -374.98067 -374.98067 -1.1785498e-05 -1.048404e-05 -1.3901309e-05 -1.0971146e-05 -374.98067 0 Loop time of 0.618639 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.751876744 -374.980671082 -374.980671082 Force two-norm initial, final = 3.31851 2.96654e-08 Force max component initial, final = 2.58301 1.81187e-08 Final line search alpha, max atom move = 1 1.81187e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56414 | 0.56414 | 0.56414 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011742 | 0.011742 | 0.011742 | 0.0 | 1.90 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.10 Other | | 0.04206 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142661 -374.70875 -374.70875 178.83796 -525.11628 -1247.6505 2309.2807 -374.70875 0 142700 -374.93146 -374.93146 -163.30933 -4.9128576 -363.84284 -121.17231 -374.93146 0 142800 -374.94221 -374.94221 -11.109687 -24.22184 -2.3675962 -6.7396248 -374.94221 0 142900 -374.94237 -374.94237 -6.6716713 15.330246 -19.309858 -16.035401 -374.94237 0 143000 -374.94238 -374.94238 -0.024624949 -0.12605139 0.0080422951 0.044134253 -374.94238 0 143100 -374.94238 -374.94238 0.00014109565 -0.00036516922 0.0021269502 -0.001338494 -374.94238 0 143200 -374.94238 -374.94238 0.00014244406 0.00013079215 0.00023658652 5.995352e-05 -374.94238 0 143300 -374.94238 -374.94238 2.6667878e-05 1.4820656e-05 4.1562705e-05 2.3620271e-05 -374.94238 0 143303 -374.94238 -374.94238 -3.099376e-06 1.2046938e-06 -6.3097704e-06 -4.1930514e-06 -374.94238 0 Loop time of 0.726453 on 1 procs for 642 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 = -374.708749919 -374.942375354 -374.942375354 Force two-norm initial, final = 3.86051 1.10207e-08 Force max component initial, final = 3.00838 8.24856e-09 Final line search alpha, max atom move = 1 8.24856e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66206 | 0.66206 | 0.66206 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013653 | 0.013653 | 0.013653 | 0.0 | 1.88 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.11 Other | | 0.04983 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143303 -374.78315 -374.78315 -148.11925 -1341.4279 -796.1513 1693.2214 -374.78315 0 143400 -375.24951 -375.24951 124.77049 66.312587 195.73304 112.26585 -375.24951 0 143500 -379.08016 -379.08016 1262.4377 2798.6287 165.1072 823.57721 -379.08016 0 143600 -379.47083 -379.47083 289.32735 -147.90679 558.52948 457.35936 -379.47083 0 143700 -379.47956 -379.47956 -16.449395 -40.10478 6.23751 -15.480916 -379.47956 0 143800 -379.47989 -379.47989 0.066151576 0.86587743 -0.65328131 -0.014141391 -379.47989 0 143900 -379.47989 -379.47989 0.46646793 0.65196995 0.64012248 0.10731136 -379.47989 0 144000 -379.47989 -379.47989 -0.0057640424 -0.13677592 0.12251547 -0.0030316735 -379.47989 0 144100 -379.47989 -379.47989 0.0014856917 0.0085385838 -0.00075192913 -0.0033295796 -379.47989 0 144200 -379.47989 -379.47989 0.00042644139 0.00034260572 0.00045347831 0.00048324013 -379.47989 0 144277 -379.47989 -379.47989 -2.5057816e-06 -1.2225277e-05 -2.4244515e-05 2.8952446e-05 -379.47989 0 Loop time of 1.15179 on 1 procs for 974 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 = -374.78314737 -379.479891004 -379.479891004 Force two-norm initial, final = 3.33112 5.17701e-08 Force max component initial, final = 2.21051 3.79733e-08 Final line search alpha, max atom move = 1 3.79733e-08 Iterations, force evaluations = 974 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 87.08 Neigh | 0.05049 | 0.05049 | 0.05049 | 0.0 | 4.38 Comm | 0.022881 | 0.022881 | 0.022881 | 0.0 | 1.99 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.09 Other | | 0.07423 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2613 ave 2613 max 2613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17844 ave 17844 max 17844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17844 Ave neighs/atom = 153.828 Neighbor list builds = 100 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144277 -377.95822 -377.95822 4557.2229 7840.4961 2627.9071 3203.2655 -377.95822 0 144300 -378.14451 -378.14451 -67.259214 132.55135 -554.88013 220.55115 -378.14451 0 144400 -378.42127 -378.42127 76.474561 0.11769048 171.38321 57.92278 -378.42127 0 144500 -378.43054 -378.43054 -82.763741 -130.8151 -209.96525 92.489127 -378.43054 0 144600 -378.4316 -378.4316 -1.2019288 -10.326337 -37.34201 44.06256 -378.4316 0 144700 -378.43166 -378.43166 -0.12880276 0.40523862 -0.64112128 -0.15052563 -378.43166 0 144800 -378.43166 -378.43166 0.01132933 -0.0091707155 0.0030156578 0.040143046 -378.43166 0 144900 -378.43166 -378.43166 0.016711868 0.011755223 0.0041608435 0.034219536 -378.43166 0 144931 -378.43166 -378.43166 -0.0005254945 -0.00033412986 -1.6900466e-05 -0.0012254532 -378.43166 0 Loop time of 0.810067 on 1 procs for 654 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 = -377.958215455 -378.431658245 -378.431658245 Force two-norm initial, final = 11.2407 5.99461e-06 Force max component initial, final = 9.88462 1.55439e-06 Final line search alpha, max atom move = 1 1.55439e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69426 | 0.69426 | 0.69426 | 0.0 | 85.70 Neigh | 0.041519 | 0.041519 | 0.041519 | 0.0 | 5.13 Comm | 0.019143 | 0.019143 | 0.019143 | 0.0 | 2.36 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 0.23 Other | | 0.05316 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17852 ave 17852 max 17852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17852 Ave neighs/atom = 153.897 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144931 -377.12059 -377.12059 3445.1059 5273.191 2832.1959 2229.9309 -377.12059 0 145000 -377.85726 -377.85726 245.2654 176.26494 480.18986 79.341408 -377.85726 0 145100 -377.94514 -377.94514 83.001341 -182.4413 276.31628 155.12904 -377.94514 0 145200 -377.94729 -377.94729 -5.0292973 -14.29459 -21.270152 20.476851 -377.94729 0 145300 -377.94742 -377.94742 0.28093863 0.92242836 1.8556973 -1.9353098 -377.94742 0 145400 -377.94742 -377.94742 0.38232439 0.69280426 0.34956972 0.10459919 -377.94742 0 145500 -377.94742 -377.94742 0.0082649409 0.00040080331 -0.0028939829 0.027288002 -377.94742 0 145502 -377.94742 -377.94742 0.00691889 -0.012040071 0.0074150282 0.025381713 -377.94742 0 Loop time of 0.697219 on 1 procs for 571 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 = -377.120590982 -377.947421179 -377.947421179 Force two-norm initial, final = 8.38999 3.77479e-05 Force max component initial, final = 6.71504 3.21947e-05 Final line search alpha, max atom move = 1 3.21947e-05 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59017 | 0.59017 | 0.59017 | 0.0 | 84.65 Neigh | 0.044131 | 0.044131 | 0.044131 | 0.0 | 6.33 Comm | 0.017443 | 0.017443 | 0.017443 | 0.0 | 2.50 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.10 Other | | 0.04468 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2613 ave 2613 max 2613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 87 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145502 -377.07496 -377.07496 2180.91 1710.4721 2115.925 2716.3328 -377.07496 0 145600 -377.54443 -377.54443 -109.36835 -85.87408 -90.055506 -152.17546 -377.54443 0 145700 -377.54892 -377.54892 -0.83932494 10.613355 -5.9835965 -7.1477334 -377.54892 0 145800 -377.54893 -377.54893 0.064909705 -0.019526938 -0.082243892 0.29649995 -377.54893 0 145900 -377.54893 -377.54893 0.00094917044 0.00087734663 0.0010877035 0.00088246121 -377.54893 0 146000 -377.54893 -377.54893 2.9217546e-06 4.3598439e-06 -5.8052386e-06 1.0210659e-05 -377.54893 0 146100 -377.54893 -377.54893 1.9706728e-09 -1.6641113e-09 7.2718173e-09 3.0431244e-10 -377.54893 0 146106 -377.54893 -377.54893 1.2166803e-09 7.3662554e-10 -9.3607648e-10 3.8494918e-09 -377.54893 0 Loop time of 0.710105 on 1 procs for 604 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 = -377.074963999 -377.54893069 -377.54893069 Force two-norm initial, final = 5.40457 6.72047e-12 Force max component initial, final = 3.47894 4.90153e-12 Final line search alpha, max atom move = 1 4.90153e-12 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6198 | 0.6198 | 0.6198 | 0.0 | 87.28 Neigh | 0.025538 | 0.025538 | 0.025538 | 0.0 | 3.60 Comm | 0.014249 | 0.014249 | 0.014249 | 0.0 | 2.01 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.04974 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17488 ave 17488 max 17488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17488 Ave neighs/atom = 150.759 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146106 -377.4219 -377.4219 190.20222 1066.5849 16.375247 -512.35344 -377.4219 0 146200 -377.45398 -377.45398 12.3807 -4.4533113 28.509255 13.086157 -377.45398 0 146300 -377.45404 -377.45404 -3.2497523 1.0864488 -6.8303504 -4.0053554 -377.45404 0 146400 -377.45404 -377.45404 0.27051722 0.42555432 0.072239898 0.31375746 -377.45404 0 146500 -377.45404 -377.45404 0.0085144392 0.027595739 -0.037432009 0.035379588 -377.45404 0 146600 -377.45404 -377.45404 -0.00012632518 -5.0227201e-05 -0.00011837778 -0.00021037057 -377.45404 0 146700 -377.45404 -377.45404 8.006576e-08 -1.674197e-08 6.1189881e-07 -3.5495956e-07 -377.45404 0 146800 -377.45404 -377.45404 -1.0173153e-09 -6.9410924e-09 -1.0194027e-08 1.4083173e-08 -377.45404 0 146893 -377.45404 -377.45404 5.6617386e-10 1.6960998e-09 -4.6654447e-10 4.6896628e-10 -377.45404 0 Loop time of 0.880611 on 1 procs for 787 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 = -377.421896339 -377.454039862 -377.454039862 Force two-norm initial, final = 1.67538 2.75609e-12 Force max component initial, final = 1.36893 2.17585e-12 Final line search alpha, max atom move = 1 2.17585e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80236 | 0.80236 | 0.80236 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017164 | 0.017164 | 0.017164 | 0.0 | 1.95 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.10 Other | | 0.06009 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146893 -376.79887 -376.79887 1821.0559 1241.4142 1562.092 2659.6616 -376.79887 0 146900 -377.01229 -377.01229 -261.42496 -63.333054 113.80456 -834.74637 -377.01229 0 147000 -377.08062 -377.08062 -162.35369 -70.202123 -329.8079 -87.051033 -377.08062 0 147100 -377.08287 -377.08287 -17.114948 -5.2926216 -26.556419 -19.495804 -377.08287 0 147200 -377.0832 -377.0832 0.15878922 0.013093723 0.64503212 -0.18175818 -377.0832 0 147300 -377.0832 -377.0832 0.0003997853 -0.0025114004 0.00090350467 0.0028072516 -377.0832 0 147400 -377.0832 -377.0832 7.0589655e-05 -3.0541025e-05 0.00012434479 0.0001179652 -377.0832 0 147500 -377.0832 -377.0832 -2.5149185e-07 -1.5471339e-07 -2.8586712e-07 -3.1389504e-07 -377.0832 0 147600 -377.0832 -377.0832 -2.3047737e-09 -4.8757578e-10 -1.7282838e-09 -4.6984615e-09 -377.0832 0 147634 -377.0832 -377.0832 -1.3076703e-09 8.9525823e-10 -6.2456968e-10 -4.1936995e-09 -377.0832 0 Loop time of 0.866257 on 1 procs for 741 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 = -376.798870747 -377.083200779 -377.083200779 Force two-norm initial, final = 4.70627 6.17196e-12 Force max component initial, final = 3.41393 5.3689e-12 Final line search alpha, max atom move = 1 5.3689e-12 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75381 | 0.75381 | 0.75381 | 0.0 | 87.02 Neigh | 0.035969 | 0.035969 | 0.035969 | 0.0 | 4.15 Comm | 0.017665 | 0.017665 | 0.017665 | 0.0 | 2.04 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.10 Other | | 0.05781 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2627 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147634 -376.35214 -376.35214 1800.0388 2922.8138 921.11448 1556.1881 -376.35214 0 147700 -376.52698 -376.52698 28.672235 21.070224 86.883557 -21.937076 -376.52698 0 147800 -376.52746 -376.52746 -0.51655833 -11.004674 -9.9878341 19.442833 -376.52746 0 147900 -376.52748 -376.52748 0.74384065 1.1571614 0.42757297 0.64678755 -376.52748 0 148000 -376.52748 -376.52748 -0.024420931 -0.024504129 -0.022888139 -0.025870527 -376.52748 0 148048 -376.52748 -376.52748 0.00019055006 0.0020833462 5.3163138e-05 -0.0015648591 -376.52748 0 Loop time of 0.468922 on 1 procs for 414 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 = -376.352141722 -376.527479905 -376.527479905 Force two-norm initial, final = 4.74284 4.06102e-06 Force max component initial, final = 3.76209 2.67745e-06 Final line search alpha, max atom move = 1 2.67745e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4268 | 0.4268 | 0.4268 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089624 | 0.0089624 | 0.0089624 | 0.0 | 1.91 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.11 Other | | 0.03259 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148048 -375.46174 -375.46174 3003.8879 7042.8066 931.56627 1037.2909 -375.46174 0 148100 -376.28756 -376.28756 -3194.4405 -5085.2615 -2492.9815 -2005.0785 -376.28756 0 148200 -376.63078 -376.63078 -43.042768 6.5061815 -38.240061 -97.394423 -376.63078 0 148300 -376.63321 -376.63321 -43.353391 -25.822556 -45.228135 -59.009484 -376.63321 0 148400 -376.63327 -376.63327 -0.69352984 -0.50089853 -0.76958042 -0.81011058 -376.63327 0 148500 -376.63327 -376.63327 0.00074897513 0.0017946125 -0.00092500653 0.0013773194 -376.63327 0 148551 -376.63327 -376.63327 0.00016919571 0.00016408877 0.00019798567 0.0001455127 -376.63327 0 Loop time of 0.593738 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.461737978 -376.633268195 -376.633268195 Force two-norm initial, final = 9.40399 5.51386e-07 Force max component initial, final = 9.08806 2.56102e-07 Final line search alpha, max atom move = 1 2.56102e-07 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51249 | 0.51249 | 0.51249 | 0.0 | 86.32 Neigh | 0.029711 | 0.029711 | 0.029711 | 0.0 | 5.00 Comm | 0.011988 | 0.011988 | 0.011988 | 0.0 | 2.02 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.03885 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17572 ave 17572 max 17572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17572 Ave neighs/atom = 151.483 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148551 -375.90396 -375.90396 2280.1977 5489.8316 1126.6758 224.08583 -375.90396 0 148600 -376.13288 -376.13288 -11.484943 1.9936773 -40.975433 4.5269258 -376.13288 0 148700 -376.13292 -376.13292 -1.0052438 -0.63415986 -0.81249811 -1.5690733 -376.13292 0 148800 -376.13292 -376.13292 -0.69776219 -1.1698813 -0.98613956 0.062734256 -376.13292 0 148900 -376.13292 -376.13292 -0.44453877 -0.31735421 -0.18801602 -0.82824609 -376.13292 0 149000 -376.13292 -376.13292 0.18069368 0.052731323 0.35850781 0.13084191 -376.13292 0 149100 -376.13292 -376.13292 0.015567541 0.040152297 0.020189435 -0.013639108 -376.13292 0 149167 -376.13292 -376.13292 -0.0021263043 -0.0037807807 -0.0032340709 0.0006359386 -376.13292 0 Loop time of 0.689904 on 1 procs for 616 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 = -375.903960709 -376.132922115 -376.132922115 Force two-norm initial, final = 7.45516 7.86223e-06 Force max component initial, final = 7.09672 4.8604e-06 Final line search alpha, max atom move = 1 4.8604e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6287 | 0.6287 | 0.6287 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013416 | 0.013416 | 0.013416 | 0.0 | 1.94 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.10 Other | | 0.04699 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149167 -375.13639 -375.13639 1969.139 5780.3679 677.76139 -550.71235 -375.13639 0 149200 -375.57628 -375.57628 -26.814344 -41.922473 -48.205642 9.6850821 -375.57628 0 149300 -375.57966 -375.57966 1.3568122 -0.95622281 2.3241272 2.7025322 -375.57966 0 149400 -375.58127 -375.58127 -32.035928 -24.414384 -19.667055 -52.026346 -375.58127 0 149500 -375.5815 -375.5815 -2.9005419 -4.1802962 4.906172 -9.4275014 -375.5815 0 149600 -375.58153 -375.58153 0.47459163 -0.86466918 -1.3538503 3.6422944 -375.58153 0 149700 -375.58153 -375.58153 -0.41224459 -0.32145894 -1.0154574 0.10018252 -375.58153 0 149800 -375.58153 -375.58153 -0.1733398 0.027533903 -0.42455864 -0.12299466 -375.58153 0 149900 -375.58153 -375.58153 -0.0073129645 0.0070068466 -0.0032499335 -0.025695807 -375.58153 0 150000 -375.58153 -375.58153 -0.0017846968 0.018660738 -0.0070519957 -0.016962832 -375.58153 0 150100 -375.58153 -375.58153 -0.032422081 0.0023341226 -0.067551168 -0.032049198 -375.58153 0 150200 -375.58153 -375.58153 -0.01674432 0.010610456 -0.039951015 -0.020892402 -375.58153 0 150300 -375.58153 -375.58153 -9.1585438e-06 -0.00052524295 4.0911417e-05 0.0004568559 -375.58153 0 150400 -375.58153 -375.58153 6.0556069e-06 2.4997584e-06 9.0898049e-06 6.5772572e-06 -375.58153 0 150500 -375.58153 -375.58153 3.3676354e-08 2.3133865e-08 3.3204774e-08 4.4690423e-08 -375.58153 0 150600 -375.58153 -375.58153 5.5829937e-09 2.2241741e-08 -9.0427706e-09 3.5500106e-09 -375.58153 0 Loop time of 1.6257 on 1 procs for 1433 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 = -375.136387061 -375.581534172 -375.581534172 Force two-norm initial, final = 7.85629 3.22275e-11 Force max component initial, final = 7.49441 2.8757e-11 Final line search alpha, max atom move = 1 2.8757e-11 Iterations, force evaluations = 1433 2866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4823 | 1.4823 | 1.4823 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031249 | 0.031249 | 0.031249 | 0.0 | 1.92 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.10 Other | | 0.1103 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17792 Ave neighs/atom = 153.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150600 -374.59178 -374.59178 1623.5495 4642.1196 527.31281 -298.78391 -374.59178 0 150700 -375.2383 -375.2383 -73.638151 -108.29042 -4.190429 -108.43361 -375.2383 0 150800 -375.25651 -375.25651 21.742345 20.890603 26.331859 18.004574 -375.25651 0 150900 -375.2574 -375.2574 29.391785 20.237669 53.850473 14.087212 -375.2574 0 151000 -375.2578 -375.2578 -4.6009936 4.8550189 10.708044 -29.366044 -375.2578 0 151100 -375.25786 -375.25786 6.0834456 13.158664 4.1627723 0.92890075 -375.25786 0 151200 -375.25787 -375.25787 0.39415795 0.86626983 0.45807415 -0.14187013 -375.25787 0 151300 -375.25787 -375.25787 0.15208322 0.022275176 0.51764313 -0.083668649 -375.25787 0 151400 -375.25787 -375.25787 0.07649443 0.11236347 0.13525965 -0.018139838 -375.25787 0 151406 -375.25787 -375.25787 -0.0046598927 -0.014874955 0.025326301 -0.024431024 -375.25787 0 Loop time of 0.92518 on 1 procs for 806 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 = -374.591780533 -375.257868022 -375.257868022 Force two-norm initial, final = 6.5787 6.23755e-05 Force max component initial, final = 6.02193 3.27755e-05 Final line search alpha, max atom move = 1 3.27755e-05 Iterations, force evaluations = 806 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84081 | 0.84081 | 0.84081 | 0.0 | 90.88 Neigh | 0.0035179 | 0.0035179 | 0.0035179 | 0.0 | 0.38 Comm | 0.017094 | 0.017094 | 0.017094 | 0.0 | 1.85 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.10 Other | | 0.0627 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17596 ave 17596 max 17596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17596 Ave neighs/atom = 151.69 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151406 -374.83827 -374.83827 466.57755 1461.4458 -44.044087 -17.669017 -374.83827 0 151500 -375.38014 -375.38014 256.7741 58.037317 152.4466 559.8384 -375.38014 0 151600 -375.4045 -375.4045 12.900982 -52.411312 -14.371363 105.48562 -375.4045 0 151700 -375.40583 -375.40583 -3.747192 -9.3662215 -1.1651771 -0.71017741 -375.40583 0 151800 -375.40587 -375.40587 1.8977684 1.791448 1.7439813 2.157876 -375.40587 0 151900 -375.40588 -375.40588 0.040593796 0.0054040273 0.080292154 0.036085206 -375.40588 0 152000 -375.40588 -375.40588 -0.00030769029 -0.00013123553 0.003253378 -0.0040452134 -375.40588 0 152100 -375.40588 -375.40588 -0.00062767499 -0.00079745313 0.00039163782 -0.0014772097 -375.40588 0 152200 -375.40588 -375.40588 -9.4013271e-09 1.2292137e-08 1.4898212e-07 -1.8947824e-07 -375.40588 0 152300 -375.40588 -375.40588 -5.8293131e-10 -5.9028151e-09 -9.044611e-09 1.3198632e-08 -375.40588 0 152302 -375.40588 -375.40588 -1.0269763e-09 -2.0778884e-10 -1.6286551e-09 -1.244485e-09 -375.40588 0 Loop time of 1.05131 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 = -374.838269372 -375.405880281 -375.405880281 Force two-norm initial, final = 3.04982 5.07603e-12 Force max component initial, final = 1.89391 2.11072e-12 Final line search alpha, max atom move = 1 2.11072e-12 Iterations, force evaluations = 896 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93305 | 0.93305 | 0.93305 | 0.0 | 88.75 Neigh | 0.02601 | 0.02601 | 0.02601 | 0.0 | 2.47 Comm | 0.020737 | 0.020737 | 0.020737 | 0.0 | 1.97 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.10 Other | | 0.07029 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152302 -375.365 -375.365 104.77999 306.77475 -163.95924 171.52445 -375.365 0 152400 -375.68638 -375.68638 -124.1823 -62.077719 -8.8632501 -301.60593 -375.68638 0 152500 -375.68811 -375.68811 11.844616 9.5156966 12.443623 13.574529 -375.68811 0 152600 -375.68819 -375.68819 3.5528508 4.6120555 3.199366 2.847131 -375.68819 0 152700 -375.68819 -375.68819 0.58705966 -0.53015024 1.0370878 1.2542414 -375.68819 0 152800 -375.68819 -375.68819 0.11798929 -0.041615007 0.061179985 0.33440288 -375.68819 0 152900 -375.68819 -375.68819 0.13533338 0.14547406 0.028619651 0.23190642 -375.68819 0 152956 -375.68819 -375.68819 0.0073093525 0.0015214029 0.0062702891 0.014136366 -375.68819 0 Loop time of 0.747751 on 1 procs for 654 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.365002908 -375.688192319 -375.688192319 Force two-norm initial, final = 1.95144 2.47489e-05 Force max component initial, final = 0.628509 1.84009e-05 Final line search alpha, max atom move = 1 1.84009e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66313 | 0.66313 | 0.66313 | 0.0 | 88.68 Neigh | 0.0193 | 0.0193 | 0.0193 | 0.0 | 2.58 Comm | 0.014641 | 0.014641 | 0.014641 | 0.0 | 1.96 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.10 Other | | 0.04983 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2641 ave 2641 max 2641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18008 ave 18008 max 18008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18008 Ave neighs/atom = 155.241 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152956 -375.68586 -375.68586 33.425 -975.0585 -244.49167 1319.8252 -375.68586 0 153000 -375.99329 -375.99329 -86.538344 -99.021308 -94.20518 -66.388544 -375.99329 0 153100 -376.00082 -376.00082 14.696037 27.240238 3.3278997 13.519973 -376.00082 0 153200 -376.00099 -376.00099 7.0103912 7.2247668 7.0981641 6.7082428 -376.00099 0 153300 -376.00099 -376.00099 -0.41803407 -0.4179367 -0.20731375 -0.62885176 -376.00099 0 153400 -376.00099 -376.00099 -0.0019729325 -0.0016447031 -0.0013341691 -0.0029399254 -376.00099 0 153401 -376.00099 -376.00099 0.00069898559 0.00030891227 0.0034574292 -0.0016693847 -376.00099 0 Loop time of 0.513365 on 1 procs for 445 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 = -375.685858548 -376.000991703 -376.000991703 Force two-norm initial, final = 2.81576 5.01196e-06 Force max component initial, final = 1.70677 4.4725e-06 Final line search alpha, max atom move = 1 4.4725e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46859 | 0.46859 | 0.46859 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096869 | 0.0096869 | 0.0096869 | 0.0 | 1.89 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.10 Other | | 0.0345 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2627 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17876 ave 17876 max 17876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17876 Ave neighs/atom = 154.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153401 -375.96827 -375.96827 -120.96714 -2148.3493 -350.17395 2135.6219 -375.96827 0 153500 -376.20393 -376.20393 -45.054527 -55.833903 -120.19023 40.860553 -376.20393 0 153600 -376.20545 -376.20545 1.1249176 0.71509818 0.47552944 2.1841252 -376.20545 0 153700 -376.20545 -376.20545 1.6118514 1.7115765 2.3672053 0.75677246 -376.20545 0 153800 -376.20546 -376.20546 -0.40368042 -0.57027519 -0.40749391 -0.23327216 -376.20546 0 153900 -376.20546 -376.20546 0.049637405 0.084947556 0.021162714 0.042801946 -376.20546 0 154000 -376.20546 -376.20546 0.071155124 -0.027946521 0.20062712 0.040784772 -376.20546 0 154100 -376.20546 -376.20546 0.0033174373 0.0058467719 0.0020309135 0.0020746264 -376.20546 0 154200 -376.20546 -376.20546 -1.5544988e-05 -4.8222742e-05 9.6445046e-05 -9.4857266e-05 -376.20546 0 154300 -376.20546 -376.20546 -2.737305e-08 -1.4312264e-08 -9.7130425e-08 2.932354e-08 -376.20546 0 154303 -376.20546 -376.20546 -1.0369502e-08 -1.1032688e-08 -1.3427576e-08 -6.6482409e-09 -376.20546 0 Loop time of 1.04029 on 1 procs for 902 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 = -375.968273525 -376.205455241 -376.205455241 Force two-norm initial, final = 4.2842 2.76331e-11 Force max component initial, final = 2.7786 1.73501e-11 Final line search alpha, max atom move = 1 1.73501e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94301 | 0.94301 | 0.94301 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019394 | 0.019394 | 0.019394 | 0.0 | 1.86 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.11 Other | | 0.07662 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17912 Ave neighs/atom = 154.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154303 -376.1068 -376.1068 85.902515 -2341.5559 -245.70378 2844.9673 -376.1068 0 154400 -376.27984 -376.27984 -78.069098 -43.702815 -97.397588 -93.106891 -376.27984 0 154500 -376.28061 -376.28061 2.4031419 4.32675 7.4143949 -4.5317192 -376.28061 0 154600 -376.28062 -376.28062 0.093857453 0.33890834 -0.097997889 0.040661908 -376.28062 0 154700 -376.28062 -376.28062 0.0105718 0.010397312 0.015724817 0.0055932704 -376.28062 0 154752 -376.28062 -376.28062 0.003560138 0.00044073831 0.002917387 0.0073222886 -376.28062 0 Loop time of 0.498147 on 1 procs for 449 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 = -376.106801391 -376.280620913 -376.280620913 Force two-norm initial, final = 5.00733 1.01861e-05 Force max component initial, final = 3.6761 9.40979e-06 Final line search alpha, max atom move = 1 9.40979e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4532 | 0.4532 | 0.4532 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097046 | 0.0097046 | 0.0097046 | 0.0 | 1.95 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.11 Other | | 0.0346 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17888 ave 17888 max 17888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17888 Ave neighs/atom = 154.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154752 -376.14203 -376.14203 428.60453 -1676.8975 -239.29288 3202.0039 -376.14203 0 154800 -376.24276 -376.24276 -23.954787 -5.7716727 18.385573 -84.478263 -376.24276 0 154900 -376.24717 -376.24717 21.50846 84.396326 -98.19397 78.323023 -376.24717 0 155000 -376.2483 -376.2483 22.04454 32.035743 26.915984 7.1818928 -376.2483 0 155100 -376.24833 -376.24833 -1.8268952 0.066736968 -1.0048551 -4.5425675 -376.24833 0 155200 -376.24833 -376.24833 -0.22238871 -0.14553504 -0.32711558 -0.19451552 -376.24833 0 155300 -376.24833 -376.24833 -0.10253628 -0.13642093 -0.094139106 -0.077048789 -376.24833 0 155400 -376.24833 -376.24833 -0.028308636 0.040537936 -0.037571628 -0.087892216 -376.24833 0 155500 -376.24833 -376.24833 0.00025650144 0.01501794 -0.0083139154 -0.0059345204 -376.24833 0 155600 -376.24833 -376.24833 2.8319953e-05 4.9683097e-05 2.700648e-05 8.2702813e-06 -376.24833 0 155700 -376.24833 -376.24833 1.9131836e-08 1.0273429e-08 1.953389e-08 2.7588189e-08 -376.24833 0 155800 -376.24833 -376.24833 -1.4978592e-09 -5.7711393e-09 1.4776841e-09 -2.0012229e-10 -376.24833 0 155811 -376.24833 -376.24833 3.4208136e-10 -8.1681352e-10 1.5548128e-09 2.8824481e-10 -376.24833 0 Loop time of 1.23112 on 1 procs for 1059 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 = -376.142029168 -376.248327691 -376.248327691 Force two-norm initial, final = 4.83188 4.48749e-12 Force max component initial, final = 4.13386 2.01089e-12 Final line search alpha, max atom move = 1 2.01089e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.085 | 1.085 | 1.085 | 0.0 | 88.13 Neigh | 0.027028 | 0.027028 | 0.027028 | 0.0 | 2.20 Comm | 0.023326 | 0.023326 | 0.023326 | 0.0 | 1.89 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.10 Other | | 0.09438 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155811 -376.12001 -376.12001 356.36595 -1282.6695 -199.07994 2550.8473 -376.12001 0 155900 -376.17385 -376.17385 -22.217721 51.221333 -43.047065 -74.827432 -376.17385 0 156000 -376.17442 -376.17442 -4.552036 12.176252 -5.9195444 -19.912816 -376.17442 0 156100 -376.17453 -376.17453 0.4065769 -2.3427532 0.56588667 2.9965973 -376.17453 0 156200 -376.17453 -376.17453 2.1227867 1.6533664 3.2154871 1.4995065 -376.17453 0 156300 -376.17453 -376.17453 0.08175283 0.16948822 -0.075542869 0.15131314 -376.17453 0 156400 -376.17453 -376.17453 0.021498985 0.027955461 0.1011374 -0.064595908 -376.17453 0 156403 -376.17453 -376.17453 -0.0021562199 -0.02277556 0.045660435 -0.029353535 -376.17453 0 Loop time of 0.679847 on 1 procs for 592 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 = -376.12001046 -376.174529833 -376.174529833 Force two-norm initial, final = 3.79504 0.00010195 Force max component initial, final = 3.29727 5.90783e-05 Final line search alpha, max atom move = 1 5.90783e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61722 | 0.61722 | 0.61722 | 0.0 | 90.79 Neigh | 0.0043461 | 0.0043461 | 0.0043461 | 0.0 | 0.64 Comm | 0.012637 | 0.012637 | 0.012637 | 0.0 | 1.86 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.10 Other | | 0.04488 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17588 ave 17588 max 17588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17588 Ave neighs/atom = 151.621 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156403 -376.05695 -376.05695 300.95225 -213.45581 -175.34292 1291.6555 -376.05695 0 156500 -376.09926 -376.09926 29.766486 29.001162 24.245094 36.053204 -376.09926 0 156600 -376.10007 -376.10007 -0.63878342 4.4286909 12.858925 -19.203966 -376.10007 0 156700 -376.10009 -376.10009 1.479917 3.5083386 0.34746088 0.58395162 -376.10009 0 156800 -376.10009 -376.10009 0.58457022 -1.6196233 2.5605488 0.81278509 -376.10009 0 156900 -376.10009 -376.10009 0.99843979 0.60004514 1.1733001 1.2219742 -376.10009 0 157000 -376.10009 -376.10009 0.15825802 0.079050059 0.11949763 0.27622638 -376.10009 0 157100 -376.10009 -376.10009 0.31825882 0.08052098 0.40860573 0.46564974 -376.10009 0 157200 -376.10009 -376.10009 0.00027212639 -0.0053724155 -0.029910118 0.036098913 -376.10009 0 157300 -376.10009 -376.10009 -3.3374468e-05 0.00063316231 -0.00054822129 -0.00018506443 -376.10009 0 157313 -376.10009 -376.10009 5.6003554e-05 0.00020724113 -4.6355729e-05 7.1252643e-06 -376.10009 0 Loop time of 1.0494 on 1 procs for 910 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 = -376.056952656 -376.100094449 -376.100094449 Force two-norm initial, final = 1.80492 3.102e-07 Force max component initial, final = 1.67085 2.68966e-07 Final line search alpha, max atom move = 1 2.68966e-07 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95757 | 0.95757 | 0.95757 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019804 | 0.019804 | 0.019804 | 0.0 | 1.89 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.10 Other | | 0.07081 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17872 ave 17872 max 17872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17872 Ave neighs/atom = 154.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157313 -376.03989 -376.03989 242.0994 727.70369 -95.905774 94.500276 -376.03989 0 157400 -376.10854 -376.10854 -14.710762 -17.685527 8.1996993 -34.64646 -376.10854 0 157500 -376.10974 -376.10974 2.9208981 10.887568 2.1851081 -4.3099815 -376.10974 0 157600 -376.10983 -376.10983 -1.4499035 -8.4817136 3.4984047 0.63359855 -376.10983 0 157700 -376.10984 -376.10984 -0.57810649 -2.180997 -0.301498 0.74817551 -376.10984 0 157800 -376.10984 -376.10984 -0.0036696475 0.01223829 -0.022181783 -0.0010654496 -376.10984 0 157900 -376.10984 -376.10984 -0.00030992244 0.00078629345 -0.00079185388 -0.00092420689 -376.10984 0 158000 -376.10984 -376.10984 -1.0079808e-05 -1.7765204e-05 8.2812298e-06 -2.075545e-05 -376.10984 0 158100 -376.10984 -376.10984 -2.837703e-08 -6.8217156e-08 -3.884357e-08 2.1929637e-08 -376.10984 0 158200 -376.10984 -376.10984 4.9623327e-09 1.0010787e-09 1.0912412e-08 2.9735072e-09 -376.10984 0 158202 -376.10984 -376.10984 -6.1155469e-09 -4.729312e-09 -7.8597917e-09 -5.7575371e-09 -376.10984 0 Loop time of 1.00334 on 1 procs for 889 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 = -376.039885348 -376.109838888 -376.109838888 Force two-norm initial, final = 1.12844 1.44844e-11 Force max component initial, final = 0.94174 1.01799e-11 Final line search alpha, max atom move = 1 1.01799e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91335 | 0.91335 | 0.91335 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01893 | 0.01893 | 0.01893 | 0.0 | 1.89 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.10 Other | | 0.0699 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17912 Ave neighs/atom = 154.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158202 -376.11049 -376.11049 373.85158 1688.4451 68.817429 -635.70779 -376.11049 0 158300 -376.18189 -376.18189 30.925031 44.175805 46.158171 2.4411154 -376.18189 0 158400 -376.18345 -376.18345 -78.238856 -54.381141 -44.53471 -135.80072 -376.18345 0 158500 -376.18363 -376.18363 0.40168268 1.979395 -1.4583934 0.68404651 -376.18363 0 158600 -376.18363 -376.18363 0.010831693 -0.051518232 0.082652884 0.0013604269 -376.18363 0 158700 -376.18363 -376.18363 0.0013886121 0.0012118031 0.00075981025 0.002194223 -376.18363 0 158800 -376.18363 -376.18363 0.0011452388 0.001881092 0.00020531452 0.0013493098 -376.18363 0 158900 -376.18363 -376.18363 2.3039019e-06 1.0181801e-05 5.8651615e-06 -9.1352565e-06 -376.18363 0 159000 -376.18363 -376.18363 -2.9884975e-10 -8.396005e-09 6.2455335e-09 1.2539222e-09 -376.18363 0 159053 -376.18363 -376.18363 2.423703e-09 1.1619495e-10 -4.4839244e-09 1.1638839e-08 -376.18363 0 Loop time of 0.952662 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 = -376.110490926 -376.183625794 -376.183625794 Force two-norm initial, final = 2.45134 1.94545e-11 Force max component initial, final = 2.18641 1.51016e-11 Final line search alpha, max atom move = 1 1.51016e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86802 | 0.86802 | 0.86802 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018171 | 0.018171 | 0.018171 | 0.0 | 1.91 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.10 Other | | 0.06538 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159053 -376.16724 -376.16724 277.04381 1661.0518 342.72556 -1172.6459 -376.16724 0 159100 -376.27156 -376.27156 30.020272 54.746084 41.960582 -6.6458502 -376.27156 0 159200 -376.27666 -376.27666 0.13612639 -4.8141838 7.1731211 -1.950558 -376.27666 0 159300 -376.27713 -376.27713 -19.418944 1.7587952 -46.905726 -13.109901 -376.27713 0 159400 -376.27726 -376.27726 1.2683408 -1.0077447 0.68373114 4.1290359 -376.27726 0 159500 -376.27728 -376.27728 1.1159917 3.7542307 -0.050781321 -0.35547446 -376.27728 0 159600 -376.27728 -376.27728 5.6347072e-05 -0.00086693474 0.0012463643 -0.00021038831 -376.27728 0 159700 -376.27728 -376.27728 -1.2171509e-05 -2.0212277e-05 -4.9020433e-06 -1.1400206e-05 -376.27728 0 159752 -376.27728 -376.27728 1.950995e-06 3.0835784e-06 8.0369946e-06 -5.2675882e-06 -376.27728 0 Loop time of 0.796887 on 1 procs for 699 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 = -376.167235057 -376.277278759 -376.277278759 Force two-norm initial, final = 2.85929 1.32234e-08 Force max component initial, final = 2.15222 1.04037e-08 Final line search alpha, max atom move = 1 1.04037e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7256 | 0.7256 | 0.7256 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 1.90 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.10 Other | | 0.05521 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17940 ave 17940 max 17940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17940 Ave neighs/atom = 154.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159752 -376.15417 -376.15417 260.81111 1473.5051 755.69168 -1446.7635 -376.15417 0 159800 -376.30004 -376.30004 -37.015538 -98.226739 108.58611 -121.40598 -376.30004 0 159900 -376.30665 -376.30665 -2.8515935 1.5413511 0.68023511 -10.776367 -376.30665 0 160000 -376.30708 -376.30708 -12.262164 -5.9503033 -8.627929 -22.20826 -376.30708 0 160100 -376.3071 -376.3071 0.33595884 0.33303906 1.3039602 -0.62912269 -376.3071 0 160200 -376.3071 -376.3071 0.025216965 -0.036639104 0.028430009 0.083859989 -376.3071 0 160300 -376.3071 -376.3071 0.00036397297 0.0029384089 -0.0011474391 -0.00069905083 -376.3071 0 160400 -376.3071 -376.3071 -9.8119127e-07 2.1770466e-05 0.00012629261 -0.00015100665 -376.3071 0 160500 -376.3071 -376.3071 -3.9660524e-06 -3.9964535e-06 -3.2367299e-06 -4.6649737e-06 -376.3071 0 160600 -376.3071 -376.3071 2.5613445e-09 3.8942928e-09 -8.3138177e-09 1.2103559e-08 -376.3071 0 160645 -376.3071 -376.3071 -6.2903876e-10 -3.3856468e-10 -4.6870959e-09 3.1385443e-09 -376.3071 0 Loop time of 1.02675 on 1 procs for 893 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 = -376.154172013 -376.307103052 -376.307103052 Force two-norm initial, final = 3.10161 8.23397e-12 Force max component initial, final = 1.90875 6.05459e-12 Final line search alpha, max atom move = 1 6.05459e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91896 | 0.91896 | 0.91896 | 0.0 | 89.50 Neigh | 0.017272 | 0.017272 | 0.017272 | 0.0 | 1.68 Comm | 0.019624 | 0.019624 | 0.019624 | 0.0 | 1.91 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.10 Other | | 0.06972 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17764 ave 17764 max 17764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17764 Ave neighs/atom = 153.138 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160645 -376.06347 -376.06347 260.12274 1015.608 832.49701 -1067.7368 -376.06347 0 160700 -376.27474 -376.27474 111.42397 254.88031 64.378997 15.012603 -376.27474 0 160800 -376.28352 -376.28352 26.671029 34.450859 8.6489866 36.913242 -376.28352 0 160900 -376.2843 -376.2843 5.9418165 5.0046093 7.8808364 4.9400038 -376.2843 0 161000 -376.28435 -376.28435 0.59741827 0.02415846 1.2127676 0.55532873 -376.28435 0 161100 -376.28435 -376.28435 -0.49798571 -0.92041897 -0.81839135 0.24485318 -376.28435 0 161200 -376.28435 -376.28435 -0.066027511 0.021770739 -0.03200318 -0.18785009 -376.28435 0 161300 -376.28435 -376.28435 -0.023734281 -0.03021333 -0.0092496495 -0.031739865 -376.28435 0 Loop time of 0.80343 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.063467595 -376.28435199 -376.28435199 Force two-norm initial, final = 2.67724 6.73913e-05 Force max component initial, final = 1.38162 4.12654e-05 Final line search alpha, max atom move = 1 4.12654e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68047 | 0.68047 | 0.68047 | 0.0 | 84.70 Neigh | 0.05068 | 0.05068 | 0.05068 | 0.0 | 6.31 Comm | 0.016586 | 0.016586 | 0.016586 | 0.0 | 2.06 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.09 Other | | 0.05482 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17936 ave 17936 max 17936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17936 Ave neighs/atom = 154.621 Neighbor list builds = 88 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161300 -375.8591 -375.8591 1029.0252 1876.1789 1149.7594 61.137427 -375.8591 0 161400 -376.09067 -376.09067 -9.2378569 -11.232444 -10.090865 -6.3902619 -376.09067 0 161500 -376.09073 -376.09073 1.0662134 1.7006944 1.208534 0.28941173 -376.09073 0 161600 -376.09073 -376.09073 0.71029651 1.3991462 0.025289949 0.70645344 -376.09073 0 161700 -376.09074 -376.09074 -0.25692949 -0.21761003 -0.46188571 -0.091292724 -376.09074 0 161800 -376.09074 -376.09074 -0.067252533 -0.073335336 -0.051804975 -0.076617289 -376.09074 0 161900 -376.09074 -376.09074 -0.02460265 -0.0014468568 -0.034690052 -0.03767104 -376.09074 0 161996 -376.09074 -376.09074 -0.0010059857 0.00012401511 0.00085253799 -0.0039945101 -376.09074 0 Loop time of 0.794004 on 1 procs for 696 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.859101837 -376.090735575 -376.090735575 Force two-norm initial, final = 3.31909 6.27605e-06 Force max component initial, final = 2.42442 5.18403e-06 Final line search alpha, max atom move = 1 5.18403e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71839 | 0.71839 | 0.71839 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015424 | 0.015424 | 0.015424 | 0.0 | 1.94 Output | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.14 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.10 Other | | 0.05828 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18004 ave 18004 max 18004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18004 Ave neighs/atom = 155.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161996 -375.4148 -375.4148 1820.7134 2065.825 1629.0173 1767.2979 -375.4148 0 162000 -375.59588 -375.59588 -983.22236 -2488.526 -3801.5682 3340.4271 -375.59588 0 162100 -375.73133 -375.73133 -42.266765 -148.50091 10.947287 10.75333 -375.73133 0 162200 -375.73513 -375.73513 19.529013 17.351109 34.966735 6.2691962 -375.73513 0 162300 -375.7354 -375.7354 -0.80840665 0.54032503 -6.2399684 3.2744234 -375.7354 0 162400 -375.73541 -375.73541 -2.8121497 -1.0642772 -3.6239363 -3.7482357 -375.73541 0 162500 -375.73542 -375.73542 0.95131106 -0.2465684 2.1552512 0.9452504 -375.73542 0 162600 -375.73542 -375.73542 0.39343223 0.16098155 0.66293204 0.35638308 -375.73542 0 162700 -375.73542 -375.73542 0.011833193 -0.090233845 0.03994652 0.085786903 -375.73542 0 162800 -375.73542 -375.73542 0.0005523303 0.0011118954 -0.0023442139 0.0028893095 -375.73542 0 162875 -375.73542 -375.73542 -0.00021650703 -0.00026480996 -0.00028471256 -9.9998572e-05 -375.73542 0 Loop time of 1.01237 on 1 procs for 879 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 = -375.414801021 -375.735415586 -375.735415586 Force two-norm initial, final = 4.56245 5.20899e-07 Force max component initial, final = 2.67116 3.68605e-07 Final line search alpha, max atom move = 1 3.68605e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92377 | 0.92377 | 0.92377 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018949 | 0.018949 | 0.018949 | 0.0 | 1.87 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.10 Other | | 0.06847 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17996 ave 17996 max 17996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17996 Ave neighs/atom = 155.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162875 -375.02789 -375.02789 1749.6155 948.75336 1462.3347 2837.7585 -375.02789 0 162900 -375.3713 -375.3713 587.00728 166.79599 1307.3078 286.91805 -375.3713 0 163000 -375.40782 -375.40782 7.1038678 -14.548114 -26.081399 61.941116 -375.40782 0 163100 -375.4152 -375.4152 0.48270831 6.2736754 -5.9064336 1.0808832 -375.4152 0 163200 -375.41521 -375.41521 -1.4205932 -2.7892404 0.70578608 -2.1783254 -375.41521 0 163300 -375.41521 -375.41521 0.080922587 -0.072896112 0.075169023 0.24049485 -375.41521 0 163400 -375.41521 -375.41521 0.010335117 0.034392677 0.046368239 -0.049755566 -375.41521 0 163500 -375.41521 -375.41521 0.0089352966 0.001555105 0.011787708 0.013463077 -375.41521 0 163600 -375.41521 -375.41521 -1.1176657e-06 -5.6731616e-07 -1.5283272e-06 -1.2573536e-06 -375.41521 0 163700 -375.41521 -375.41521 6.0221799e-09 -7.6298515e-09 9.6445294e-09 1.6051862e-08 -375.41521 0 163702 -375.41521 -375.41521 1.7259537e-09 1.1250637e-08 -5.8084729e-09 -2.6430295e-10 -375.41521 0 Loop time of 0.939541 on 1 procs for 827 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 = -375.027893701 -375.415213534 -375.415213534 Force two-norm initial, final = 4.87246 2.22299e-11 Force max component initial, final = 3.67251 1.46156e-11 Final line search alpha, max atom move = 1 1.46156e-11 Iterations, force evaluations = 827 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84306 | 0.84306 | 0.84306 | 0.0 | 89.73 Neigh | 0.01166 | 0.01166 | 0.01166 | 0.0 | 1.24 Comm | 0.019554 | 0.019554 | 0.019554 | 0.0 | 2.08 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.10 Other | | 0.06412 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163702 -374.94465 -374.94465 1690.6356 1049.4259 992.85192 3029.6288 -374.94465 0 163800 -375.26696 -375.26696 82.645949 48.19096 105.23846 94.508432 -375.26696 0 163900 -375.28586 -375.28586 -43.448974 -52.186415 -41.960086 -36.20042 -375.28586 0 164000 -375.28607 -375.28607 11.937729 2.5169112 19.450619 13.845658 -375.28607 0 164100 -375.28608 -375.28608 1.302098 1.0151185 1.3308214 1.5603541 -375.28608 0 164200 -375.28608 -375.28608 0.25611229 0.31444594 0.45289201 0.00099892651 -375.28608 0 164300 -375.28608 -375.28608 0.36218601 0.42981616 0.9656367 -0.30889484 -375.28608 0 164400 -375.28608 -375.28608 0.057956331 0.029532523 0.19154168 -0.047205213 -375.28608 0 164500 -375.28608 -375.28608 -3.2833624e-05 0.0020643344 -0.0010625454 -0.0011002899 -375.28608 0 164600 -375.28608 -375.28608 1.4315848e-06 1.6275277e-05 -3.0119856e-05 1.8139334e-05 -375.28608 0 164700 -375.28608 -375.28608 -6.8783232e-08 4.2260958e-07 -1.3082438e-06 6.7928452e-07 -375.28608 0 164800 -375.28608 -375.28608 -3.0855176e-10 -4.1983715e-09 1.162043e-08 -8.3477135e-09 -375.28608 0 164881 -375.28608 -375.28608 4.8899758e-10 1.4567778e-09 1.3569574e-09 -1.3467425e-09 -375.28608 0 Loop time of 1.351 on 1 procs for 1179 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.944648192 -375.286084574 -375.286084574 Force two-norm initial, final = 4.86253 4.03009e-12 Force max component initial, final = 3.92475 1.88615e-12 Final line search alpha, max atom move = 1 1.88615e-12 Iterations, force evaluations = 1179 2357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2278 | 1.2278 | 1.2278 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024757 | 0.024757 | 0.024757 | 0.0 | 1.83 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.10 Other | | 0.09684 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17888 ave 17888 max 17888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17888 Ave neighs/atom = 154.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164881 -375.08104 -375.08104 729.91105 -318.71287 576.73839 1931.7076 -375.08104 0 164900 -375.32766 -375.32766 116.23894 49.382926 808.46156 -509.12767 -375.32766 0 165000 -375.47358 -375.47358 -89.675258 674.45619 372.24061 -1315.7226 -375.47358 0 165100 -375.4933 -375.4933 13.056747 -10.578769 6.9010522 42.847957 -375.4933 0 165200 -375.4961 -375.4961 58.48089 75.387411 64.440413 35.614847 -375.4961 0 165300 -375.49639 -375.49639 0.069661805 0.44352226 -0.56680191 0.33226506 -375.49639 0 165400 -375.49639 -375.49639 -0.88453739 -1.7581569 -0.58733852 -0.30811679 -375.49639 0 165500 -375.4964 -375.4964 -0.042625505 -0.2180767 0.0069865174 0.083213669 -375.4964 0 165600 -375.4964 -375.4964 0.010525876 -0.017230641 0.010326888 0.038481381 -375.4964 0 165700 -375.4964 -375.4964 8.8892986e-05 0.00036805871 -0.00064408777 0.00054270802 -375.4964 0 165795 -375.4964 -375.4964 3.4465254e-08 1.8157002e-06 -5.3398353e-07 -1.1783209e-06 -375.4964 0 Loop time of 1.08568 on 1 procs for 914 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 = -375.081038748 -375.496395403 -375.496395403 Force two-norm initial, final = 3.22326 3.04018e-09 Force max component initial, final = 2.50366 2.34113e-09 Final line search alpha, max atom move = 1 2.34113e-09 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94525 | 0.94525 | 0.94525 | 0.0 | 87.07 Neigh | 0.049184 | 0.049184 | 0.049184 | 0.0 | 4.53 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 1.95 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.10 Other | | 0.06881 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2613 ave 2613 max 2613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17636 Ave neighs/atom = 152.034 Neighbor list builds = 94 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165795 -375.77321 -375.77321 -942.84149 -3061.0621 -133.74861 366.28627 -375.77321 0 165800 -375.96385 -375.96385 276.76575 1580.3488 1453.4853 -2203.5368 -375.96385 0 165900 -377.57909 -377.57909 -482.81338 -113.91662 -1053.5964 -280.92712 -377.57909 0 166000 -377.72998 -377.72998 -121.52702 -295.80856 -165.13464 96.362137 -377.72998 0 166100 -377.7406 -377.7406 -88.908065 -146.85763 -18.206386 -101.66018 -377.7406 0 166200 -377.74176 -377.74176 -9.5814078 1.5162167 -27.899274 -2.3611662 -377.74176 0 166300 -377.74195 -377.74195 1.854122 6.7533424 -3.7512929 2.5603167 -377.74195 0 166400 -377.74196 -377.74196 -0.42654608 -0.47901783 -0.6471283 -0.1534921 -377.74196 0 166500 -377.74196 -377.74196 -0.00018422756 -0.0020747123 0.00029246788 0.0012295617 -377.74196 0 166578 -377.74196 -377.74196 -1.8286575e-05 -2.2393019e-05 -1.1143091e-05 -2.1323614e-05 -377.74196 0 Loop time of 0.956986 on 1 procs for 783 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 = -375.773214919 -377.741960154 -377.741960154 Force two-norm initial, final = 4.28114 4.60226e-08 Force max component initial, final = 3.96154 2.81664e-08 Final line search alpha, max atom move = 1 2.81664e-08 Iterations, force evaluations = 783 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82123 | 0.82123 | 0.82123 | 0.0 | 85.81 Neigh | 0.047868 | 0.047868 | 0.047868 | 0.0 | 5.00 Comm | 0.022724 | 0.022724 | 0.022724 | 0.0 | 2.37 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.06415 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 156.517 Neighbor list builds = 92 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166578 -376.78098 -376.78098 2370.1504 3097.3355 529.42385 3483.6918 -376.78098 0 166600 -377.71721 -377.71721 -920.00262 -168.6042 -1112.7884 -1478.6153 -377.71721 0 166700 -377.76019 -377.76019 245.92486 292.14791 24.14321 421.48345 -377.76019 0 166800 -377.76218 -377.76218 2.2282376 -2.4180922 6.5558415 2.5469637 -377.76218 0 166900 -377.76221 -377.76221 -1.9765315 -2.7508216 -2.6894712 -0.48930164 -377.76221 0 167000 -377.76221 -377.76221 0.058444969 0.12453323 0.0022882137 0.048513464 -377.76221 0 167061 -377.76221 -377.76221 -0.0064762049 -0.0086798002 -0.0076343364 -0.0031144782 -377.76221 0 Loop time of 0.551905 on 1 procs for 483 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.780983827 -377.762207469 -377.762207469 Force two-norm initial, final = 6.62001 1.5658e-05 Force max component initial, final = 4.44379 1.12259e-05 Final line search alpha, max atom move = 1 1.12259e-05 Iterations, force evaluations = 483 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50357 | 0.50357 | 0.50357 | 0.0 | 91.24 Neigh | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.10 Comm | 0.010682 | 0.010682 | 0.010682 | 0.0 | 1.94 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.10 Other | | 0.03651 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167061 -377.45914 -377.45914 745.14619 -1341.5009 252.52662 3324.4129 -377.45914 0 167100 -377.7566 -377.7566 171.00016 141.21716 397.68932 -25.905993 -377.7566 0 167200 -377.77322 -377.77322 -25.808432 -26.901627 -33.554698 -16.968972 -377.77322 0 167300 -377.77438 -377.77438 -2.9893238 -12.19176 0.98755744 2.2362309 -377.77438 0 167400 -377.77447 -377.77447 -0.23430574 -2.5887691 1.9571414 -0.071289521 -377.77447 0 167500 -377.77448 -377.77448 -0.08517507 0.14673536 -0.25878469 -0.14347588 -377.77448 0 167600 -377.77448 -377.77448 -0.043302758 -0.10790262 -0.076595586 0.054589932 -377.77448 0 167700 -377.77448 -377.77448 -0.0067080485 0.0057718495 -0.00080171626 -0.025094279 -377.77448 0 167800 -377.77448 -377.77448 -0.00044825133 -0.0014207203 -0.0014547571 0.0015307234 -377.77448 0 167900 -377.77448 -377.77448 -8.9256351e-07 3.2495323e-06 -2.3706874e-06 -3.5565355e-06 -377.77448 0 168000 -377.77448 -377.77448 1.4003404e-08 5.0357309e-08 -2.3314044e-08 1.4966946e-08 -377.77448 0 168089 -377.77448 -377.77448 -2.3984736e-09 -1.6222158e-09 -3.2417833e-09 -2.3314217e-09 -377.77448 0 Loop time of 1.1962 on 1 procs for 1028 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 = -377.459141095 -377.774476802 -377.774476802 Force two-norm initial, final = 4.93732 6.26578e-12 Force max component initial, final = 4.25047 4.13892e-12 Final line search alpha, max atom move = 1 4.13892e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0519 | 1.0519 | 1.0519 | 0.0 | 87.94 Neigh | 0.03833 | 0.03833 | 0.03833 | 0.0 | 3.20 Comm | 0.023423 | 0.023423 | 0.023423 | 0.0 | 1.96 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.10 Other | | 0.08112 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168089 -377.44164 -377.44164 706.19787 -333.3374 18.698971 2433.232 -377.44164 0 168100 -377.60393 -377.60393 -752.268 -382.3502 -1019.0945 -855.35936 -377.60393 0 168200 -377.64533 -377.64533 -102.9152 -154.77254 -194.42451 40.451444 -377.64533 0 168300 -377.64803 -377.64803 -17.080004 80.230645 -59.497091 -71.973567 -377.64803 0 168400 -377.64946 -377.64946 7.6257215 -5.8573155 18.102009 10.63247 -377.64946 0 168500 -377.64948 -377.64948 -7.8198471 -8.392824 -2.6493298 -12.417387 -377.64948 0 168600 -377.64948 -377.64948 0.11664309 -0.0085711221 0.49124425 -0.13274386 -377.64948 0 168700 -377.64948 -377.64948 -0.13408739 -0.20232023 -0.12124366 -0.078698279 -377.64948 0 168800 -377.64948 -377.64948 -0.00013453902 -6.6491329e-05 -0.00092956548 0.00059243974 -377.64948 0 168900 -377.64948 -377.64948 -2.1028202e-05 9.6275361e-05 -9.4599127e-06 -0.00014990005 -377.64948 0 169000 -377.64948 -377.64948 -7.5436641e-06 -3.1990716e-05 -2.1061702e-05 3.0421425e-05 -377.64948 0 169045 -377.64948 -377.64948 5.7902221e-06 1.4747451e-05 8.2432354e-06 -5.6200207e-06 -377.64948 0 Loop time of 1.16076 on 1 procs for 956 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 = -377.441644423 -377.649480713 -377.649480713 Force two-norm initial, final = 3.5385 2.31799e-08 Force max component initial, final = 3.11112 1.89958e-08 Final line search alpha, max atom move = 1 1.89958e-08 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0122 | 1.0122 | 1.0122 | 0.0 | 87.20 Neigh | 0.046016 | 0.046016 | 0.046016 | 0.0 | 3.96 Comm | 0.02603 | 0.02603 | 0.02603 | 0.0 | 2.24 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.09 Other | | 0.07527 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18048 ave 18048 max 18048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18048 Ave neighs/atom = 155.586 Neighbor list builds = 90 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169045 -377.38256 -377.38256 746.54055 1010.5303 -127.03034 1356.1217 -377.38256 0 169100 -377.50946 -377.50946 -13.913685 -22.885167 -54.663909 35.80802 -377.50946 0 169200 -377.51076 -377.51076 17.977428 19.700626 61.15137 -26.919713 -377.51076 0 169300 -377.511 -377.511 7.1635718 8.090411 5.4226251 7.9776793 -377.511 0 169400 -377.51104 -377.51104 -0.02096527 0.1219772 0.80733148 -0.99220449 -377.51104 0 169500 -377.51104 -377.51104 -0.38258526 -0.18627862 -0.74330196 -0.2181752 -377.51104 0 169519 -377.51104 -377.51104 0.019084693 0.020776155 0.029404666 0.007073256 -377.51104 0 Loop time of 0.542803 on 1 procs for 474 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 = -377.38256056 -377.511042028 -377.511042028 Force two-norm initial, final = 2.66335 5.48258e-05 Force max component initial, final = 1.73606 3.76458e-05 Final line search alpha, max atom move = 1 3.76458e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49145 | 0.49145 | 0.49145 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010139 | 0.010139 | 0.010139 | 0.0 | 1.87 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.10 Other | | 0.04059 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17888 ave 17888 max 17888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17888 Ave neighs/atom = 154.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169519 -377.24882 -377.24882 976.60525 2091.2031 320.493 518.11963 -377.24882 0 169600 -377.39043 -377.39043 17.391483 6.4934465 -22.542573 68.223575 -377.39043 0 169700 -377.39082 -377.39082 1.0021731 8.6861566 -3.724511 -1.9551264 -377.39082 0 169800 -377.39103 -377.39103 0.10127813 -0.42617575 -0.75321496 1.4832251 -377.39103 0 169900 -377.39104 -377.39104 0.36519111 0.59954398 0.34214723 0.15388213 -377.39104 0 170000 -377.39104 -377.39104 0.099296923 0.19218562 0.058358583 0.047346567 -377.39104 0 170100 -377.39104 -377.39104 0.048145911 0.10609526 -0.063203229 0.1015457 -377.39104 0 170200 -377.39104 -377.39104 0.055022904 -0.054826839 0.12413537 0.095760179 -377.39104 0 170300 -377.39104 -377.39104 0.044227711 0.019281278 0.068398035 0.04500382 -377.39104 0 170400 -377.39104 -377.39104 0.00044117927 -0.00048917321 0.00064613842 0.0011665726 -377.39104 0 170442 -377.39104 -377.39104 5.6333623e-05 3.5087501e-05 -5.7078467e-06 0.00013962122 -377.39104 0 Loop time of 1.07916 on 1 procs for 923 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 = -377.248823767 -377.391039191 -377.391039191 Force two-norm initial, final = 3.22987 1.89441e-07 Force max component initial, final = 2.67655 1.79354e-07 Final line search alpha, max atom move = 1 1.79354e-07 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98684 | 0.98684 | 0.98684 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019756 | 0.019756 | 0.019756 | 0.0 | 1.83 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.10 Other | | 0.07132 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17928 ave 17928 max 17928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17928 Ave neighs/atom = 154.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170442 -377.07793 -377.07793 1487.6229 4123.0047 578.1752 -238.31122 -377.07793 0 170500 -377.28011 -377.28011 -11.213548 -19.561102 9.2367958 -23.316339 -377.28011 0 170600 -377.2814 -377.2814 -1.7137123 -4.0352454 7.9375713 -9.0434627 -377.2814 0 170700 -377.28143 -377.28143 -0.35717356 -1.6023058 0.5105967 0.020188383 -377.28143 0 170800 -377.28144 -377.28144 0.010374819 0.041270336 -0.060279715 0.050133836 -377.28144 0 170900 -377.28144 -377.28144 -0.0036074177 0.0057937084 -0.0081800863 -0.0084358754 -377.28144 0 171000 -377.28144 -377.28144 -0.00074658502 5.5344977e-05 -0.0023081117 1.3011696e-05 -377.28144 0 171100 -377.28144 -377.28144 -0.00031653675 0.0011058012 0.00050456944 -0.0025599808 -377.28144 0 171200 -377.28144 -377.28144 -4.906179e-06 -4.167454e-06 -5.7648703e-06 -4.7862128e-06 -377.28144 0 171300 -377.28144 -377.28144 -1.3358107e-08 -1.3280842e-08 -1.8812992e-08 -7.9804866e-09 -377.28144 0 171325 -377.28144 -377.28144 -1.737992e-11 -1.7555777e-09 1.0661706e-09 6.3726734e-10 -377.28144 0 Loop time of 1.02863 on 1 procs for 883 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 = -377.077927053 -377.281435683 -377.281435683 Force two-norm initial, final = 5.59014 6.62618e-12 Force max component initial, final = 5.27752 2.2312e-12 Final line search alpha, max atom move = 1 2.2312e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91646 | 0.91646 | 0.91646 | 0.0 | 89.10 Neigh | 0.020401 | 0.020401 | 0.020401 | 0.0 | 1.98 Comm | 0.020019 | 0.020019 | 0.020019 | 0.0 | 1.95 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.09 Other | | 0.07061 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17996 ave 17996 max 17996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17996 Ave neighs/atom = 155.138 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171325 -376.86152 -376.86152 1057.1459 3583.413 767.76184 -1179.7373 -376.86152 0 171400 -377.17724 -377.17724 41.335423 118.52458 -92.627571 98.109262 -377.17724 0 171500 -377.18115 -377.18115 44.464172 48.656504 41.773651 42.96236 -377.18115 0 171600 -377.18126 -377.18126 7.119178 7.4693873 12.355032 1.5331148 -377.18126 0 171700 -377.18127 -377.18127 -0.16578654 1.0555617 -1.1849777 -0.36794365 -377.18127 0 171800 -377.18128 -377.18128 -0.022328451 -0.020332497 -0.033585605 -0.013067251 -377.18128 0 171900 -377.18128 -377.18128 -8.9927487e-05 0.00011858582 -0.00037903348 -9.3347981e-06 -377.18128 0 172000 -377.18128 -377.18128 -2.554914e-06 3.2420423e-06 1.1627027e-05 -2.2533811e-05 -377.18128 0 172100 -377.18128 -377.18128 -1.7280528e-06 -1.6407775e-06 -1.9648618e-06 -1.578519e-06 -377.18128 0 172200 -377.18128 -377.18128 1.3164063e-08 1.7405965e-08 1.3340661e-08 8.7455641e-09 -377.18128 0 172201 -377.18128 -377.18128 4.4377052e-10 9.9451977e-10 -4.5203699e-09 4.8571616e-09 -377.18128 0 Loop time of 1.03764 on 1 procs for 876 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.861518177 -377.181275103 -377.181275103 Force two-norm initial, final = 5.263 9.61557e-12 Force max component initial, final = 4.59102 6.26259e-12 Final line search alpha, max atom move = 1 6.26259e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91172 | 0.91172 | 0.91172 | 0.0 | 87.86 Neigh | 0.036355 | 0.036355 | 0.036355 | 0.0 | 3.50 Comm | 0.02059 | 0.02059 | 0.02059 | 0.0 | 1.98 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 0.13 Other | | 0.06744 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17880 ave 17880 max 17880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17880 Ave neighs/atom = 154.138 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172201 -376.66754 -376.66754 1375.9157 3731.5743 1222.8185 -826.64564 -376.66754 0 172300 -377.17298 -377.17298 22.011295 11.658049 25.789237 28.586598 -377.17298 0 172400 -377.17494 -377.17494 -13.760532 -20.363099 -15.843155 -5.0753412 -377.17494 0 172500 -377.17498 -377.17498 3.012708 2.8439611 1.558126 4.636037 -377.17498 0 172600 -377.17498 -377.17498 -0.043304545 -0.088704219 0.044023981 -0.085233398 -377.17498 0 172677 -377.17498 -377.17498 0.00031720783 0.0015522793 0.0013910462 -0.001991702 -377.17498 0 Loop time of 0.549268 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.667538048 -377.17498242 -377.17498242 Force two-norm initial, final = 5.60784 3.8441e-06 Force max component initial, final = 4.77341 2.56179e-06 Final line search alpha, max atom move = 1 2.56179e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47925 | 0.47925 | 0.47925 | 0.0 | 87.25 Neigh | 0.022365 | 0.022365 | 0.022365 | 0.0 | 4.07 Comm | 0.010797 | 0.010797 | 0.010797 | 0.0 | 1.97 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.10 Other | | 0.03626 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18140 ave 18140 max 18140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18140 Ave neighs/atom = 156.379 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172677 -376.76642 -376.76642 928.89506 1774.0869 939.51935 73.078975 -376.76642 0 172700 -377.31936 -377.31936 473.58042 574.94207 51.450431 794.34877 -377.31936 0 172800 -377.33895 -377.33895 -0.36128038 26.655213 22.643563 -50.382617 -377.33895 0 172900 -377.33946 -377.33946 2.6063312 1.4332378 2.7172398 3.6685159 -377.33946 0 173000 -377.33947 -377.33947 0.38519919 0.53661254 0.30856225 0.31042278 -377.33947 0 173100 -377.33947 -377.33947 -0.002817331 -0.0042706604 0.0066820794 -0.010863412 -377.33947 0 173156 -377.33947 -377.33947 0.0038918951 0.0035678239 0.0039444226 0.0041634388 -377.33947 0 Loop time of 0.559957 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.766418577 -377.339466824 -377.339466824 Force two-norm initial, final = 3.6152 8.72723e-06 Force max component initial, final = 2.26693 5.33148e-06 Final line search alpha, max atom move = 1 5.33148e-06 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50806 | 0.50806 | 0.50806 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01327 | 0.01327 | 0.01327 | 0.0 | 2.37 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.10 Other | | 0.038 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18024 ave 18024 max 18024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18024 Ave neighs/atom = 155.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173156 -377.07281 -377.07281 501.48277 -94.328709 256.45828 1342.3187 -377.07281 0 173200 -377.58852 -377.58852 -7.5773167 -69.027172 28.055092 18.240129 -377.58852 0 173300 -377.62524 -377.62524 63.005118 41.868235 68.633895 78.513223 -377.62524 0 173400 -377.62629 -377.62629 20.912497 6.0802262 39.423518 17.233746 -377.62629 0 173500 -377.62633 -377.62633 0.059177318 0.58302918 -0.41778733 0.012290106 -377.62633 0 173600 -377.62633 -377.62633 -0.12823226 -0.27882081 -0.065415629 -0.040460351 -377.62633 0 173700 -377.62633 -377.62633 -0.0033998993 -0.014424586 0.0076389808 -0.0034140924 -377.62633 0 173800 -377.62633 -377.62633 0.00021050731 0.000101121 0.00029137679 0.00023902413 -377.62633 0 173900 -377.62633 -377.62633 -3.9989207e-06 -4.274846e-06 -3.741982e-06 -3.9799341e-06 -377.62633 0 173909 -377.62633 -377.62633 6.7500742e-06 9.8219259e-06 6.6139693e-06 3.8143274e-06 -377.62633 0 Loop time of 0.893852 on 1 procs for 753 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.072810753 -377.626329774 -377.626329774 Force two-norm initial, final = 3.01657 1.611e-08 Force max component initial, final = 1.71407 1.26345e-08 Final line search alpha, max atom move = 1 1.26345e-08 Iterations, force evaluations = 753 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78023 | 0.78023 | 0.78023 | 0.0 | 87.29 Neigh | 0.036816 | 0.036816 | 0.036816 | 0.0 | 4.12 Comm | 0.017301 | 0.017301 | 0.017301 | 0.0 | 1.94 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.15 Other | | 0.05798 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17860 ave 17860 max 17860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17860 Ave neighs/atom = 153.966 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173909 -377.4512 -377.4512 212.49831 -1785.514 221.88262 2201.1263 -377.4512 0 174000 -377.76456 -377.76456 -260.78953 -458.75871 -116.79136 -206.81853 -377.76456 0 174100 -377.76835 -377.76835 -9.1489089 -9.3835302 -9.2080092 -8.8551873 -377.76835 0 174200 -377.76843 -377.76843 3.3210492 4.9332226 3.1971379 1.8327872 -377.76843 0 174300 -377.76844 -377.76844 -0.083269869 -0.024197798 0.014927299 -0.24053911 -377.76844 0 174400 -377.76844 -377.76844 0.0019940977 0.0055643511 -0.0025025338 0.0029204759 -377.76844 0 174467 -377.76844 -377.76844 -0.00020958964 -0.0016829066 0.0020494163 -0.00099527868 -377.76844 0 Loop time of 0.632048 on 1 procs for 558 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 = -377.451203851 -377.768435448 -377.768435448 Force two-norm initial, final = 4.11784 8.7081e-06 Force max component initial, final = 2.81701 2.6219e-06 Final line search alpha, max atom move = 1 2.6219e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57211 | 0.57211 | 0.57211 | 0.0 | 90.52 Neigh | 0.0048158 | 0.0048158 | 0.0048158 | 0.0 | 0.76 Comm | 0.011903 | 0.011903 | 0.011903 | 0.0 | 1.88 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.10 Other | | 0.04247 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2627 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18188 ave 18188 max 18188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18188 Ave neighs/atom = 156.793 Neighbor list builds = 10 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174467 -377.47651 -377.47651 456.45473 -2296.7354 379.64016 3286.4594 -377.47651 0 174500 -377.70036 -377.70036 213.38832 2.2196065 147.80604 490.13932 -377.70036 0 174600 -377.70991 -377.70991 -13.789654 24.021512 8.8831006 -74.273575 -377.70991 0 174700 -377.71103 -377.71103 -10.727629 -18.413171 -22.174841 8.405126 -377.71103 0 174800 -377.71108 -377.71108 -4.0958172 -1.6750126 -5.8955989 -4.7168401 -377.71108 0 174900 -377.71109 -377.71109 0.24403191 -0.67485651 0.90948475 0.4974675 -377.71109 0 175000 -377.71109 -377.71109 0.16104027 0.56286954 0.19402151 -0.27377023 -377.71109 0 175100 -377.71109 -377.71109 0.060162445 0.06940972 0.19994417 -0.088866555 -377.71109 0 175200 -377.71109 -377.71109 0.0032334304 -0.1114755 0.02723548 0.093940308 -377.71109 0 175300 -377.71109 -377.71109 2.4107528e-05 2.0738504e-05 2.8678428e-05 2.2905653e-05 -377.71109 0 175400 -377.71109 -377.71109 -1.5967997e-07 -8.235025e-08 -2.4072664e-07 -1.5596304e-07 -377.71109 0 175420 -377.71109 -377.71109 -1.0672335e-08 -5.1879102e-08 2.474829e-08 -4.8861942e-09 -377.71109 0 Loop time of 1.12696 on 1 procs for 953 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 = -377.476512861 -377.71108749 -377.71108749 Force two-norm initial, final = 5.43589 7.76229e-11 Force max component initial, final = 4.20487 6.68403e-11 Final line search alpha, max atom move = 1 6.68403e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9941 | 0.9941 | 0.9941 | 0.0 | 88.21 Neigh | 0.035649 | 0.035649 | 0.035649 | 0.0 | 3.16 Comm | 0.02242 | 0.02242 | 0.02242 | 0.0 | 1.99 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.09 Other | | 0.07353 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18040 ave 18040 max 18040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18040 Ave neighs/atom = 155.517 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175420 -377.34082 -377.34082 868.46945 -1757.7163 374.5907 3988.534 -377.34082 0 175500 -377.49438 -377.49438 60.821234 -23.220756 141.79774 63.886717 -377.49438 0 175600 -377.49932 -377.49932 -3.6312422 -9.4404649 11.092914 -12.546176 -377.49932 0 175700 -377.49974 -377.49974 -31.597269 -15.649916 -43.679214 -35.462677 -377.49974 0 175800 -377.49991 -377.49991 -1.1407387 0.95263318 -1.8301134 -2.544736 -377.49991 0 175900 -377.49991 -377.49991 -0.89954787 -0.94105503 -1.7750153 0.017426678 -377.49991 0 176000 -377.49991 -377.49991 -0.19888082 -0.1399756 -0.40533185 -0.051334996 -377.49991 0 176100 -377.49991 -377.49991 -0.092771832 -0.31805182 0.017504763 0.022231561 -377.49991 0 176200 -377.49991 -377.49991 0.002276771 -0.0078582035 0.019194228 -0.0045057111 -377.49991 0 176300 -377.49991 -377.49991 0.00040879022 0.00046373136 0.00038295713 0.00037968218 -377.49991 0 176388 -377.49991 -377.49991 1.4723684e-06 2.020039e-06 8.441265e-07 1.5529397e-06 -377.49991 0 Loop time of 1.15756 on 1 procs for 968 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 = -377.340823618 -377.499911127 -377.499911127 Force two-norm initial, final = 5.79817 3.75149e-09 Force max component initial, final = 5.10297 2.60203e-09 Final line search alpha, max atom move = 1 2.60203e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 87.67 Neigh | 0.039273 | 0.039273 | 0.039273 | 0.0 | 3.39 Comm | 0.023532 | 0.023532 | 0.023532 | 0.0 | 2.03 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.09 Other | | 0.07871 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17884 ave 17884 max 17884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17884 Ave neighs/atom = 154.172 Neighbor list builds = 76 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176388 -377.15256 -377.15256 1203.892 -789.76326 468.15387 3933.2855 -377.15256 0 176400 -377.22579 -377.22579 38.277392 -24.676873 -103.20148 242.71053 -377.22579 0 176500 -377.24159 -377.24159 -26.486619 -84.471936 31.808155 -26.796076 -377.24159 0 176600 -377.24215 -377.24215 -0.94808342 -2.0908872 -1.5873045 0.8339415 -377.24215 0 176700 -377.24216 -377.24216 -0.25683461 -0.50149498 -0.51011503 0.24110619 -377.24216 0 176800 -377.24216 -377.24216 -0.011115835 -0.012036959 0.00551816 -0.026828707 -377.24216 0 176900 -377.24216 -377.24216 -0.00033740083 -0.0008832742 -0.00043180808 0.00030287979 -377.24216 0 177000 -377.24216 -377.24216 -3.9343356e-05 4.6256636e-05 -8.4047021e-05 -8.0239684e-05 -377.24216 0 177100 -377.24216 -377.24216 -2.3281211e-08 -3.884309e-08 -1.4967825e-07 1.1867771e-07 -377.24216 0 177160 -377.24216 -377.24216 1.0112607e-07 2.8307641e-08 1.8369334e-07 9.1377245e-08 -377.24216 0 Loop time of 0.899907 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 = -377.152560807 -377.24215947 -377.24215947 Force two-norm initial, final = 5.30493 2.68434e-10 Force max component initial, final = 5.03963 2.3597e-10 Final line search alpha, max atom move = 1 2.3597e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7967 | 0.7967 | 0.7967 | 0.0 | 88.53 Neigh | 0.025276 | 0.025276 | 0.025276 | 0.0 | 2.81 Comm | 0.017655 | 0.017655 | 0.017655 | 0.0 | 1.96 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.10 Other | | 0.05921 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17964 ave 17964 max 17964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17964 Ave neighs/atom = 154.862 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177160 -376.93058 -376.93058 989.63537 -187.82387 412.50178 2744.2282 -376.93058 0 177200 -376.96676 -376.96676 268.47095 132.71653 220.02559 452.67073 -376.96676 0 177300 -376.96811 -376.96811 9.6868815 30.149437 26.013009 -27.101802 -376.96811 0 177400 -376.96814 -376.96814 0.038915616 -0.09890956 -0.17653991 0.39219632 -376.96814 0 177500 -376.96814 -376.96814 -0.0722223 -0.13616606 0.012363832 -0.092864666 -376.96814 0 177600 -376.96814 -376.96814 -0.00026686127 -0.0020160002 1.3656007e-05 0.0012017603 -376.96814 0 177700 -376.96814 -376.96814 9.42436e-08 1.3318759e-06 -8.2186987e-06 7.1695537e-06 -376.96814 0 177737 -376.96814 -376.96814 2.3322197e-08 6.2847455e-08 -1.7974958e-08 2.5094095e-08 -376.96814 0 Loop time of 0.651482 on 1 procs for 577 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 = -376.930578661 -376.968136919 -376.968136919 Force two-norm initial, final = 3.66888 5.08539e-10 Force max component initial, final = 3.52287 1.21619e-10 Final line search alpha, max atom move = 1 1.21619e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59501 | 0.59501 | 0.59501 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012085 | 0.012085 | 0.012085 | 0.0 | 1.86 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.10 Other | | 0.0436 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17928 ave 17928 max 17928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17928 Ave neighs/atom = 154.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177737 -376.64979 -376.64979 1191.3558 1286.9377 442.14839 1844.9813 -376.64979 0 177800 -376.68892 -376.68892 286.43219 496.45642 346.87464 15.965513 -376.68892 0 177900 -376.69233 -376.69233 1.9580384 3.0226365 5.1364086 -2.2849299 -376.69233 0 178000 -376.69242 -376.69242 -15.55358 -17.692057 -16.234893 -12.733789 -376.69242 0 178100 -376.69243 -376.69243 -0.011063838 0.025301074 -0.024511387 -0.033981201 -376.69243 0 178200 -376.69243 -376.69243 7.8540629e-05 -0.0016586556 0.0011518124 0.0007424651 -376.69243 0 178300 -376.69243 -376.69243 -7.147125e-06 8.8487793e-07 -1.3275748e-05 -9.0505051e-06 -376.69243 0 178302 -376.69243 -376.69243 1.3209096e-06 1.2834736e-06 -9.6588265e-09 2.6889141e-06 -376.69243 0 Loop time of 0.633822 on 1 procs for 565 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 = -376.649793373 -376.692426242 -376.692426242 Force two-norm initial, final = 3.01578 4.57658e-09 Force max component initial, final = 2.37211 3.45864e-09 Final line search alpha, max atom move = 1 3.45864e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57712 | 0.57712 | 0.57712 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012206 | 0.012206 | 0.012206 | 0.0 | 1.93 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.09 Other | | 0.04378 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17928 ave 17928 max 17928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17928 Ave neighs/atom = 154.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178302 -376.35178 -376.35178 1589.74 3028.1911 187.27259 1553.7565 -376.35178 0 178400 -376.47964 -376.47964 -102.40855 127.00588 -354.71742 -79.514107 -376.47964 0 178500 -376.48283 -376.48283 9.1813003 9.1266516 0.35152509 18.065724 -376.48283 0 178600 -376.48299 -376.48299 6.0995054 2.6582605 9.5873244 6.0529312 -376.48299 0 178700 -376.483 -376.483 -0.36717 0.13472392 -0.95976827 -0.27646564 -376.483 0 178800 -376.483 -376.483 0.079827721 0.17963038 0.071241551 -0.011388772 -376.483 0 178900 -376.483 -376.483 -0.01110244 -0.024206722 -0.015117461 0.0060168628 -376.483 0 179000 -376.483 -376.483 -0.016673351 -0.010451329 -0.012661986 -0.026906739 -376.483 0 179100 -376.483 -376.483 1.1983149e-05 -1.0505228e-05 6.7548968e-05 -2.1094293e-05 -376.483 0 179200 -376.483 -376.483 -6.8605865e-09 7.9619366e-10 1.8902445e-08 -4.0280398e-08 -376.483 0 179294 -376.483 -376.483 -5.5338865e-10 -5.3364869e-10 -8.687581e-10 -2.5775915e-10 -376.483 0 Loop time of 1.11936 on 1 procs for 992 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 = -376.351783793 -376.482996226 -376.482996226 Force two-norm initial, final = 4.47183 2.00514e-12 Force max component initial, final = 3.90411 1.12603e-12 Final line search alpha, max atom move = 1 1.12603e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0162 | 1.0162 | 1.0162 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022425 | 0.022425 | 0.022425 | 0.0 | 2.00 Output | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.06 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.10 Other | | 0.07895 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17892 ave 17892 max 17892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17892 Ave neighs/atom = 154.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179294 -376.20236 -376.20236 1375.4847 3076.3772 181.021 869.05597 -376.20236 0 179300 -376.28049 -376.28049 407.76398 166.72403 -559.68506 1616.253 -376.28049 0 179400 -376.32457 -376.32457 5.4675231 2.2117706 1.9704865 12.220312 -376.32457 0 179500 -376.32539 -376.32539 -9.1487087 -11.127882 -14.311816 -2.0064282 -376.32539 0 179600 -376.3254 -376.3254 0.010435359 -1.6437145 0.62165358 1.053367 -376.3254 0 179700 -376.3254 -376.3254 0.070967663 0.040674158 0.11467399 0.057554841 -376.3254 0 179800 -376.3254 -376.3254 0.00061785706 0.00096318875 -0.00089930836 0.0017896908 -376.3254 0 179900 -376.3254 -376.3254 0.00014151561 -0.00010981757 0.00034325396 0.00019111045 -376.3254 0 180000 -376.3254 -376.3254 5.9522862e-06 5.0968142e-06 7.2124641e-06 5.5475803e-06 -376.3254 0 180084 -376.3254 -376.3254 5.4675577e-08 5.3930901e-08 6.2164922e-08 4.7930909e-08 -376.3254 0 Loop time of 0.876417 on 1 procs for 790 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 = -376.202357153 -376.325401495 -376.325401495 Force two-norm initial, final = 4.26788 1.25175e-10 Force max component initial, final = 3.98313 8.07917e-11 Final line search alpha, max atom move = 1 8.07917e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79704 | 0.79704 | 0.79704 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016602 | 0.016602 | 0.016602 | 0.0 | 1.89 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.10 Other | | 0.06177 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17852 ave 17852 max 17852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17852 Ave neighs/atom = 153.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180084 -376.00672 -376.00672 1114.7269 2415.8091 257.34767 671.02384 -376.00672 0 180100 -376.12564 -376.12564 -359.71107 137.90678 -582.71876 -634.32124 -376.12564 0 180200 -376.13386 -376.13386 5.6131247 7.4654013 0.61306327 8.7609097 -376.13386 0 180300 -376.13408 -376.13408 1.7848482 2.7450593 -3.5780729 6.1875581 -376.13408 0 180400 -376.1341 -376.1341 -0.84681416 -1.7859256 0.65069694 -1.4052138 -376.1341 0 180500 -376.1341 -376.1341 -0.032019411 0.013833888 -0.038758731 -0.07113339 -376.1341 0 180600 -376.1341 -376.1341 0.00022774429 0.00046588756 -0.00023828963 0.00045563495 -376.1341 0 180700 -376.1341 -376.1341 -3.8961157e-06 -4.1141339e-06 -2.2283607e-07 -7.351377e-06 -376.1341 0 180800 -376.1341 -376.1341 1.895757e-09 -9.1087612e-09 2.7578212e-08 -1.278218e-08 -376.1341 0 180806 -376.1341 -376.1341 -1.3510145e-08 -1.0351118e-09 -1.973816e-08 -1.9757164e-08 -376.1341 0 Loop time of 0.832046 on 1 procs for 722 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 = -376.006717878 -376.134095898 -376.134095898 Force two-norm initial, final = 3.50189 3.6784e-11 Force max component initial, final = 3.13762 2.57063e-11 Final line search alpha, max atom move = 1 2.57063e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75831 | 0.75831 | 0.75831 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015628 | 0.015628 | 0.015628 | 0.0 | 1.88 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.11 Other | | 0.05705 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180806 -375.70613 -375.70613 609.41535 1093.2948 171.36944 563.58183 -375.70613 0 180900 -375.85803 -375.85803 -47.985068 -51.696626 -52.617258 -39.641321 -375.85803 0 181000 -375.8581 -375.8581 5.4236442 6.6186692 2.5166248 7.1356386 -375.8581 0 181100 -375.8581 -375.8581 0.085417896 0.13263713 0.11028393 0.013332623 -375.8581 0 181200 -375.8581 -375.8581 0.0036078729 0.016008741 0.0042009333 -0.0093860559 -375.8581 0 181300 -375.8581 -375.8581 -1.54935e-05 -1.741314e-05 -2.2437259e-05 -6.6300997e-06 -375.8581 0 181400 -375.8581 -375.8581 -8.0370613e-09 -2.849451e-08 1.6066851e-08 -1.1683525e-08 -375.8581 0 181441 -375.8581 -375.8581 8.6070059e-08 6.209586e-08 1.8296647e-07 1.3147846e-08 -375.8581 0 Loop time of 0.742155 on 1 procs for 635 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 = -375.706125755 -375.858102303 -375.858102303 Force two-norm initial, final = 2.20166 2.58065e-10 Force max component initial, final = 1.42273 2.37996e-10 Final line search alpha, max atom move = 1 2.37996e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67091 | 0.67091 | 0.67091 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020602 | 0.020602 | 0.020602 | 0.0 | 2.78 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.10 Other | | 0.04983 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17856 ave 17856 max 17856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17856 Ave neighs/atom = 153.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181441 -375.36113 -375.36113 306.62209 537.60826 -155.4619 537.7199 -375.36113 0 181500 -375.54857 -375.54857 -69.533259 -41.996111 -64.383995 -102.21967 -375.54857 0 181600 -375.54945 -375.54945 7.9841023 1.3767757 2.1182007 20.45733 -375.54945 0 181700 -375.54955 -375.54955 -0.46656541 0.047491259 -0.87259231 -0.57459517 -375.54955 0 181800 -375.54955 -375.54955 0.093976967 0.19021794 -0.15293121 0.24464417 -375.54955 0 181900 -375.54955 -375.54955 -0.010141174 -0.012816167 -0.014734432 -0.0028729245 -375.54955 0 182000 -375.54955 -375.54955 9.303144e-05 0.00016209133 -1.069959e-05 0.00012770258 -375.54955 0 182100 -375.54955 -375.54955 4.9817725e-06 1.5564372e-06 1.1507353e-05 1.8815273e-06 -375.54955 0 182194 -375.54955 -375.54955 -4.407169e-07 -5.653576e-07 -2.4624501e-07 -5.1054808e-07 -375.54955 0 Loop time of 0.862492 on 1 procs for 753 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 = -375.361133326 -375.549550975 -375.549550975 Force two-norm initial, final = 2.00548 1.0459e-09 Force max component initial, final = 0.77549 7.34878e-10 Final line search alpha, max atom move = 1 7.34878e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7814 | 0.7814 | 0.7814 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016036 | 0.016036 | 0.016036 | 0.0 | 1.86 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.10 Other | | 0.06408 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182194 -375.0436 -375.0436 412.67898 298.66069 -121.52101 1060.8973 -375.0436 0 182200 -375.2192 -375.2192 263.02352 23.562554 666.20893 99.299091 -375.2192 0 182300 -375.27803 -375.27803 -9.9062585 47.796893 -45.966664 -31.549004 -375.27803 0 182400 -375.2791 -375.2791 -9.7297426 -24.654215 -22.122621 17.587608 -375.2791 0 182500 -375.27914 -375.27914 6.1813928 9.6990946 -0.7876638 9.6327477 -375.27914 0 182600 -375.27914 -375.27914 -0.12482997 -0.2077983 -0.13166259 -0.035029028 -375.27914 0 182700 -375.27914 -375.27914 -0.026975104 0.095902547 -0.10647776 -0.070350099 -375.27914 0 182800 -375.27914 -375.27914 -0.0019594433 -0.0071986157 0.0017366967 -0.00041641096 -375.27914 0 182900 -375.27914 -375.27914 0.00037055364 0.00032011911 0.00044187801 0.00034966381 -375.27914 0 182977 -375.27914 -375.27914 5.8228959e-08 2.5076248e-07 3.0704388e-08 -1.0677999e-07 -375.27914 0 Loop time of 0.879345 on 1 procs for 783 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 = -375.0435964 -375.279144876 -375.279144876 Force two-norm initial, final = 2.35652 7.34187e-10 Force max component initial, final = 1.37947 3.25522e-10 Final line search alpha, max atom move = 1 3.25522e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79714 | 0.79714 | 0.79714 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 2.00 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.10 Other | | 0.06355 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182977 -374.84204 -374.84204 622.00557 340.69104 -345.54324 1870.8689 -374.84204 0 183000 -375.0862 -375.0862 -45.004479 -44.210204 12.134948 -102.93818 -375.0862 0 183100 -375.09301 -375.09301 0.55975497 -16.369252 16.044852 2.0036641 -375.09301 0 183200 -375.09313 -375.09313 3.9003689 1.5070287 5.408096 4.785982 -375.09313 0 183300 -375.0932 -375.0932 0.76796794 -0.96415833 2.2106141 1.0574481 -375.0932 0 183400 -375.09321 -375.09321 -0.43306295 -4.7798942 6.5875119 -3.1068065 -375.09321 0 183500 -375.09321 -375.09321 0.15975281 -0.079526309 0.3022018 0.25658293 -375.09321 0 183600 -375.09321 -375.09321 0.038293407 0.067142197 0.028960437 0.018777586 -375.09321 0 183700 -375.09321 -375.09321 -0.00026698864 -0.00019756044 0.0056967049 -0.0063001103 -375.09321 0 183701 -375.09321 -375.09321 -0.0099680631 0.014600949 -0.025075438 -0.019429701 -375.09321 0 Loop time of 0.825464 on 1 procs for 724 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.842043631 -375.093208569 -375.093208569 Force two-norm initial, final = 3.15244 4.57826e-05 Force max component initial, final = 2.43123 3.26045e-05 Final line search alpha, max atom move = 1 3.26045e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75229 | 0.75229 | 0.75229 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015593 | 0.015593 | 0.015593 | 0.0 | 1.89 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.11 Other | | 0.05656 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17832 ave 17832 max 17832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17832 Ave neighs/atom = 153.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183701 -374.68972 -374.68972 660.09908 211.9854 -460.45558 2228.7674 -374.68972 0 183800 -374.93435 -374.93435 -59.962731 -29.121205 -33.067559 -117.69943 -374.93435 0 183900 -374.94708 -374.94708 -161.68536 -202.54879 140.39388 -422.90117 -374.94708 0 184000 -374.95133 -374.95133 34.095902 25.190805 52.681578 24.415325 -374.95133 0 184100 -374.95204 -374.95204 15.758405 2.125635 30.561543 14.588038 -374.95204 0 184200 -374.95207 -374.95207 0.32690837 -0.43130769 0.79144125 0.62059155 -374.95207 0 184300 -374.95207 -374.95207 -0.38442455 -0.95317606 0.15585608 -0.35595366 -374.95207 0 184400 -374.95207 -374.95207 0.091546916 0.16435685 0.050221059 0.060062833 -374.95207 0 184465 -374.95207 -374.95207 0.0027440874 0.018797863 0.0099863929 -0.020551994 -374.95207 0 Loop time of 0.876408 on 1 procs for 764 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 = -374.689723696 -374.95207067 -374.95207067 Force two-norm initial, final = 3.50726 3.88291e-05 Force max component initial, final = 2.89734 2.66814e-05 Final line search alpha, max atom move = 1 2.66814e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79584 | 0.79584 | 0.79584 | 0.0 | 90.81 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.12 Comm | 0.016646 | 0.016646 | 0.016646 | 0.0 | 1.90 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.10 Other | | 0.06184 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17676 ave 17676 max 17676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17676 Ave neighs/atom = 152.379 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184465 -374.95545 -374.95545 -97.625642 290.68953 29.906685 -613.47315 -374.95545 0 184500 -374.98052 -374.98052 72.802246 146.00592 45.360726 27.040096 -374.98052 0 184600 -374.98511 -374.98511 -75.042096 -57.391431 -101.45669 -66.278164 -374.98511 0 184700 -374.98712 -374.98712 30.795593 -19.88755 64.020008 48.254321 -374.98712 0 184800 -374.99414 -374.99414 -8.4917909 -26.255921 11.856886 -11.076337 -374.99414 0 184900 -374.99486 -374.99486 95.577632 85.142668 89.1167 112.47353 -374.99486 0 185000 -374.99525 -374.99525 0.54819431 -4.6515458 -3.6468389 9.9429677 -374.99525 0 185100 -374.99528 -374.99528 -2.3752045 0.30864157 -3.4472333 -3.9870219 -374.99528 0 185200 -374.99529 -374.99529 0.49466486 0.55046437 0.60326802 0.33026218 -374.99529 0 185300 -374.99529 -374.99529 0.0059572235 0.028667565 -0.044308705 0.03351281 -374.99529 0 185302 -374.99529 -374.99529 0.0054267835 0.0053897515 0.0069019867 0.0039886124 -374.99529 0 Loop time of 1.00579 on 1 procs for 837 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 = -374.955451452 -374.995286651 -374.995286651 Force two-norm initial, final = 1.03585 1.48972e-05 Force max component initial, final = 0.799366 8.967e-06 Final line search alpha, max atom move = 1 8.967e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87978 | 0.87978 | 0.87978 | 0.0 | 87.47 Neigh | 0.037398 | 0.037398 | 0.037398 | 0.0 | 3.72 Comm | 0.01946 | 0.01946 | 0.01946 | 0.0 | 1.93 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.10 Other | | 0.068 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18032 ave 18032 max 18032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18032 Ave neighs/atom = 155.448 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185302 -374.66755 -374.66755 720.68862 -180.21157 -159.46216 2501.7396 -374.66755 0 185400 -374.93487 -374.93487 -537.76631 -65.854797 -784.12595 -763.31817 -374.93487 0 185500 -374.97466 -374.97466 62.936242 104.40737 172.78591 -88.384551 -374.97466 0 185600 -374.97916 -374.97916 -81.838846 -77.729243 -72.613419 -95.173877 -374.97916 0 185700 -374.98012 -374.98012 -9.5022474 0.34866826 28.620703 -57.476113 -374.98012 0 185800 -374.98015 -374.98015 0.48583838 1.1197531 0.25071223 0.08704981 -374.98015 0 185900 -374.98015 -374.98015 0.049937903 -0.033869475 0.14813959 0.03554359 -374.98015 0 186000 -374.98015 -374.98015 0.097507414 -0.011991135 0.17267931 0.13183407 -374.98015 0 186100 -374.98015 -374.98015 0.00028442414 0.00027746913 0.0006114351 -3.5631827e-05 -374.98015 0 Loop time of 0.960343 on 1 procs for 798 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 = -374.667553361 -374.980150531 -374.980150531 Force two-norm initial, final = 3.77844 8.93957e-07 Force max component initial, final = 3.25092 7.97509e-07 Final line search alpha, max atom move = 1 7.97509e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83196 | 0.83196 | 0.83196 | 0.0 | 86.63 Neigh | 0.043988 | 0.043988 | 0.043988 | 0.0 | 4.58 Comm | 0.01978 | 0.01978 | 0.01978 | 0.0 | 2.06 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.09 Other | | 0.06359 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17360 ave 17360 max 17360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17360 Ave neighs/atom = 149.655 Neighbor list builds = 87 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186100 -374.90048 -374.90048 -146.84792 -1596.8671 -251.91956 1408.2429 -374.90048 0 186200 -375.33154 -375.33154 567.33187 741.5545 474.01709 486.42401 -375.33154 0 186300 -378.52723 -378.52723 142.02932 795.45922 558.10249 -927.47374 -378.52723 0 186400 -379.01461 -379.01461 19.292444 -52.063098 133.16669 -23.226261 -379.01461 0 186500 -379.03347 -379.03347 -20.762788 7.219404 6.3833689 -75.891138 -379.03347 0 186600 -379.03551 -379.03551 7.2545373 21.088525 9.0790283 -8.4039409 -379.03551 0 186700 -379.03552 -379.03552 0.15734739 1.0253389 0.086375111 -0.63967186 -379.03552 0 186800 -379.03552 -379.03552 0.0051081822 0.017435678 -0.015907236 0.013796104 -379.03552 0 186900 -379.03552 -379.03552 -2.48977e-07 -1.0122967e-07 -5.9597756e-07 -4.9723782e-08 -379.03552 0 187000 -379.03552 -379.03552 9.3500832e-09 1.2458947e-08 1.45399e-08 1.0514021e-09 -379.03552 0 187038 -379.03552 -379.03552 1.383879e-09 3.3588898e-10 6.7768253e-09 -2.9610774e-09 -379.03552 0 Loop time of 1.12683 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 = -374.900483959 -379.035522638 -379.035522638 Force two-norm initial, final = 3.16916 1.01879e-11 Force max component initial, final = 2.08058 8.56264e-12 Final line search alpha, max atom move = 1 8.56264e-12 Iterations, force evaluations = 938 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97157 | 0.97157 | 0.97157 | 0.0 | 86.22 Neigh | 0.059299 | 0.059299 | 0.059299 | 0.0 | 5.26 Comm | 0.022784 | 0.022784 | 0.022784 | 0.0 | 2.02 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.10 Other | | 0.07189 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17856 ave 17856 max 17856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17856 Ave neighs/atom = 153.931 Neighbor list builds = 116 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187038 -376.95094 -376.95094 5429.8115 10655.596 2528.9458 3104.8926 -376.95094 0 187100 -377.84456 -377.84456 28.286242 24.238105 95.952655 -35.332034 -377.84456 0 187200 -377.94626 -377.94626 -46.052534 -202.2354 41.789767 22.288028 -377.94626 0 187300 -377.94891 -377.94891 11.797392 45.707239 -92.929443 82.614379 -377.94891 0 187400 -377.94921 -377.94921 0.24626661 0.57627412 -1.1450716 1.3075973 -377.94921 0 187500 -377.94921 -377.94921 -1.2161626 -2.0935798 -0.46269671 -1.0922113 -377.94921 0 187600 -377.94921 -377.94921 -0.1634532 0.1167056 -0.42916143 -0.17790377 -377.94921 0 187700 -377.94921 -377.94921 -0.11981194 -0.21020702 -0.13834286 -0.010885948 -377.94921 0 187800 -377.94921 -377.94921 0.016874891 0.014200672 0.038318804 -0.0018948038 -377.94921 0 187900 -377.94921 -377.94921 5.4964785e-05 3.9333253e-05 8.5973652e-05 3.9587451e-05 -377.94921 0 188000 -377.94921 -377.94921 1.4606323e-06 9.1058281e-07 2.375013e-06 1.0963011e-06 -377.94921 0 188060 -377.94921 -377.94921 -1.8146596e-08 -1.6452088e-08 1.7854207e-08 -5.5841905e-08 -377.94921 0 Loop time of 1.15831 on 1 procs for 1022 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 = -376.950942256 -377.949214781 -377.949214781 Force two-norm initial, final = 14.4423 8.72353e-11 Force max component initial, final = 13.4638 7.0564e-11 Final line search alpha, max atom move = 1 7.0564e-11 Iterations, force evaluations = 1022 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0592 | 1.0592 | 1.0592 | 0.0 | 91.44 Neigh | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.14 Comm | 0.020637 | 0.020637 | 0.020637 | 0.0 | 1.78 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.09 Other | | 0.07565 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2590 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17888 ave 17888 max 17888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17888 Ave neighs/atom = 154.207 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188060 -376.50212 -376.50212 4423.0636 7158.7737 2026.7755 4083.6415 -376.50212 0 188100 -376.89915 -376.89915 -556.60614 -990.88044 -585.25621 -93.681767 -376.89915 0 188200 -376.92583 -376.92583 -33.123278 -43.663568 13.779362 -69.485629 -376.92583 0 188300 -376.92907 -376.92907 -29.914046 -46.076177 -7.3537324 -36.31223 -376.92907 0 188400 -376.92935 -376.92935 -0.98374498 -0.45225952 -2.1645834 -0.33439203 -376.92935 0 188500 -376.92936 -376.92936 -0.23637876 -0.12190205 -0.37650171 -0.21073253 -376.92936 0 188588 -376.92936 -376.92936 0.0043876105 0.0072697719 0.011966603 -0.0060735437 -376.92936 0 Loop time of 0.681079 on 1 procs for 528 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.502119401 -376.929362553 -376.929362553 Force two-norm initial, final = 11.0946 2.04094e-05 Force max component initial, final = 9.16432 1.54293e-05 Final line search alpha, max atom move = 1 1.54293e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59012 | 0.59012 | 0.59012 | 0.0 | 86.64 Neigh | 0.034245 | 0.034245 | 0.034245 | 0.0 | 5.03 Comm | 0.013048 | 0.013048 | 0.013048 | 0.0 | 1.92 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.09 Other | | 0.04294 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188588 -375.382 -375.382 4289.7 5543.051 2339.9298 4986.1191 -375.382 0 188600 -375.79353 -375.79353 507.61794 841.61386 205.33346 475.9065 -375.79353 0 188700 -375.91184 -375.91184 26.881521 90.1593 69.480089 -78.994828 -375.91184 0 188800 -375.92063 -375.92063 -88.689379 -144.8955 -51.931287 -69.241346 -375.92063 0 188900 -375.92137 -375.92137 -0.93339409 -0.58257962 -1.6465468 -0.57105581 -375.92137 0 189000 -375.92138 -375.92138 -0.37135768 -0.064590391 -0.67877471 -0.37070795 -375.92138 0 189100 -375.92138 -375.92138 -0.068721232 0.095257639 -0.15487346 -0.14654788 -375.92138 0 189200 -375.92138 -375.92138 -0.10316535 -0.28005933 -0.038860436 0.0094237252 -375.92138 0 189300 -375.92138 -375.92138 0.0032545332 0.010209683 -0.02830838 0.027862296 -375.92138 0 189400 -375.92138 -375.92138 2.0161483e-06 1.3708598e-05 2.6896713e-06 -1.0349824e-05 -375.92138 0 189434 -375.92138 -375.92138 -1.1699347e-06 -1.8986893e-06 2.7746237e-06 -4.3857383e-06 -375.92138 0 Loop time of 1.02469 on 1 procs for 846 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 = -375.382003285 -375.92137599 -375.92137599 Force two-norm initial, final = 10.4647 7.25791e-09 Force max component initial, final = 7.14773 5.6388e-09 Final line search alpha, max atom move = 1 5.6388e-09 Iterations, force evaluations = 846 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89397 | 0.89397 | 0.89397 | 0.0 | 87.24 Neigh | 0.043961 | 0.043961 | 0.043961 | 0.0 | 4.29 Comm | 0.020036 | 0.020036 | 0.020036 | 0.0 | 1.96 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.14 Other | | 0.06511 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 81 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189434 -374.66296 -374.66296 3290.61 2984.9694 1856.1243 5030.7364 -374.66296 0 189500 -375.09799 -375.09799 17.130216 -660.12934 144.81626 566.70373 -375.09799 0 189600 -375.1396 -375.1396 86.944143 163.5751 -3.9724708 101.2298 -375.1396 0 189700 -375.14537 -375.14537 8.3830525 7.2232679 36.624047 -18.698157 -375.14537 0 189800 -375.14737 -375.14737 -30.626441 -25.83411 -53.552486 -12.492726 -375.14737 0 189900 -375.1477 -375.1477 -0.7548971 -0.029247094 -1.1026741 -1.1327701 -375.1477 0 190000 -375.1477 -375.1477 0.095774676 0.44441825 -0.20125312 0.044158896 -375.1477 0 190100 -375.1477 -375.1477 0.11456608 0.16962566 -0.06900831 0.2430809 -375.1477 0 190200 -375.1477 -375.1477 0.014069674 0.013709127 0.016172834 0.012327061 -375.1477 0 190300 -375.1477 -375.1477 0.00015664477 5.9613569e-05 0.00022662103 0.0001836997 -375.1477 0 190400 -375.1477 -375.1477 1.4371872e-06 2.9184471e-06 1.1501575e-06 2.4295716e-07 -375.1477 0 190500 -375.1477 -375.1477 8.0950592e-09 3.2428119e-08 1.5224071e-08 -2.3367012e-08 -375.1477 0 190600 -375.1477 -375.1477 -1.1645674e-08 -5.339375e-09 -2.0140603e-08 -9.457043e-09 -375.1477 0 190634 -375.1477 -375.1477 -4.3634014e-09 2.8204835e-09 -8.9902799e-09 -6.9204077e-09 -375.1477 0 Loop time of 1.3474 on 1 procs for 1200 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.662957543 -375.147699086 -375.147699086 Force two-norm initial, final = 8.46827 1.547e-11 Force max component initial, final = 6.53582 1.17783e-11 Final line search alpha, max atom move = 1 1.17783e-11 Iterations, force evaluations = 1200 2399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.224 | 1.224 | 1.224 | 0.0 | 90.84 Neigh | 0.0034399 | 0.0034399 | 0.0034399 | 0.0 | 0.26 Comm | 0.025442 | 0.025442 | 0.025442 | 0.0 | 1.89 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 0.10 Other | | 0.09297 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190634 -374.40788 -374.40788 1871.2929 1149.9247 776.93618 3687.0178 -374.40788 0 190700 -374.65114 -374.65114 -61.47379 -25.302267 -111.01803 -48.101068 -374.65114 0 190800 -374.6609 -374.6609 -69.116105 -78.253253 -25.986293 -103.10877 -374.6609 0 190900 -374.66605 -374.66605 -7.0899488 -11.069671 -2.1817788 -8.0183967 -374.66605 0 191000 -374.66605 -374.66605 0.4289501 0.95053188 -1.2555668 1.5918852 -374.66605 0 191093 -374.66605 -374.66605 -0.0023635797 -0.0058916742 -0.0019143894 0.00071532433 -374.66605 0 Loop time of 0.532476 on 1 procs for 459 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 = -374.40788044 -374.666053359 -374.666053359 Force two-norm initial, final = 5.58292 1.10163e-05 Force max component initial, final = 4.83018 7.77326e-06 Final line search alpha, max atom move = 1 7.77326e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45548 | 0.45548 | 0.45548 | 0.0 | 85.54 Neigh | 0.030485 | 0.030485 | 0.030485 | 0.0 | 5.73 Comm | 0.011346 | 0.011346 | 0.011346 | 0.0 | 2.13 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.09 Other | | 0.03459 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17356 ave 17356 max 17356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17356 Ave neighs/atom = 149.621 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191093 -374.18512 -374.18512 1382.2973 882.53015 587.29166 2677.0702 -374.18512 0 191100 -374.3044 -374.3044 -41.298664 -11.852423 -220.82293 108.77936 -374.3044 0 191200 -374.34771 -374.34771 162.42333 125.5152 41.18755 320.56725 -374.34771 0 191300 -374.34914 -374.34914 -62.444751 -74.996426 -104.46515 -7.8726816 -374.34914 0 191400 -374.34928 -374.34928 -0.14402697 0.52415966 -0.63183227 -0.32440831 -374.34928 0 191500 -374.34928 -374.34928 -0.002425553 0.043066067 0.0034106807 -0.053753407 -374.34928 0 191600 -374.34928 -374.34928 4.312031e-05 4.5649484e-05 -7.6644261e-05 0.00016035571 -374.34928 0 191700 -374.34928 -374.34928 -4.2757174e-06 -5.041304e-06 -2.7685072e-06 -5.0173409e-06 -374.34928 0 191800 -374.34928 -374.34928 8.4228897e-09 1.5062237e-08 -8.610459e-09 1.8816891e-08 -374.34928 0 191866 -374.34928 -374.34928 -1.5321857e-09 -9.3804628e-10 -1.6847733e-09 -1.9737374e-09 -374.34928 0 Loop time of 0.88027 on 1 procs for 773 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 = -374.185121944 -374.349276557 -374.349276557 Force two-norm initial, final = 4.18069 4.6095e-12 Force max component initial, final = 3.52467 2.59834e-12 Final line search alpha, max atom move = 1 2.59834e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80229 | 0.80229 | 0.80229 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016493 | 0.016493 | 0.016493 | 0.0 | 1.87 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.11 Other | | 0.06038 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191866 -374.09572 -374.09572 782.11664 379.07449 306.13338 1661.1421 -374.09572 0 191900 -374.21094 -374.21094 83.82281 130.20813 236.06549 -114.80519 -374.21094 0 192000 -374.21547 -374.21547 17.009072 -12.770891 28.347208 35.4509 -374.21547 0 192100 -374.2169 -374.2169 -11.134384 -0.32472161 -17.361857 -15.716572 -374.2169 0 192200 -374.21699 -374.21699 -0.85124256 -0.52360666 -0.75908882 -1.2710322 -374.21699 0 192281 -374.21699 -374.21699 0.0079249822 0.0043109138 0.015176274 0.0042877587 -374.21699 0 Loop time of 0.472692 on 1 procs for 415 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 = -374.09571652 -374.216987368 -374.216987368 Force two-norm initial, final = 2.70286 2.9154e-05 Force max component initial, final = 2.19469 2.00917e-05 Final line search alpha, max atom move = 1 2.00917e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43054 | 0.43054 | 0.43054 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089357 | 0.0089357 | 0.0089357 | 0.0 | 1.89 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.10 Other | | 0.03265 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17588 ave 17588 max 17588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17588 Ave neighs/atom = 151.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192281 -374.15752 -374.15752 348.27116 339.18041 73.626611 632.00646 -374.15752 0 192300 -374.25639 -374.25639 239.13306 238.18696 189.80744 289.40477 -374.25639 0 192400 -374.27827 -374.27827 -258.81151 -140.28564 -152.77954 -483.36934 -374.27827 0 192500 -374.28096 -374.28096 14.349729 33.218808 24.656368 -14.825989 -374.28096 0 192600 -374.28119 -374.28119 -9.1375343 -3.8905647 -8.0867344 -15.435304 -374.28119 0 192700 -374.28122 -374.28122 2.6354413 4.0776493 3.9249638 -0.096289293 -374.28122 0 192800 -374.28123 -374.28123 -0.00054446835 -0.0011285412 0.002162517 -0.0026673809 -374.28123 0 192884 -374.28123 -374.28123 -3.7002985e-05 -0.0016184698 0.0013294842 0.00017797663 -374.28123 0 Loop time of 0.674177 on 1 procs for 603 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 = -374.15752237 -374.281229421 -374.281229421 Force two-norm initial, final = 1.59727 2.89289e-06 Force max component initial, final = 0.836412 2.13378e-06 Final line search alpha, max atom move = 1 2.13378e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61409 | 0.61409 | 0.61409 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01259 | 0.01259 | 0.01259 | 0.0 | 1.87 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.10 Other | | 0.04672 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17592 ave 17592 max 17592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17592 Ave neighs/atom = 151.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192884 -374.41122 -374.41122 -580.09912 -505.03001 -103.02154 -1132.2458 -374.41122 0 192900 -374.5305 -374.5305 176.82357 117.55079 24.281762 388.63816 -374.5305 0 193000 -374.60511 -374.60511 -34.450083 -35.346311 -49.74727 -18.256668 -374.60511 0 193100 -374.60557 -374.60557 -1.2785338 0.51137818 1.9594476 -6.3064272 -374.60557 0 193200 -374.60562 -374.60562 -3.9854145 -1.8914344 -1.8066278 -8.2581812 -374.60562 0 193300 -374.60562 -374.60562 0.043532877 0.1568534 0.010680438 -0.036935206 -374.60562 0 193400 -374.60562 -374.60562 0.094035163 0.14162564 0.080183962 0.06029589 -374.60562 0 193500 -374.60562 -374.60562 0.0021244912 -0.00043942869 -0.0028548351 0.0096677374 -374.60562 0 193600 -374.60562 -374.60562 3.6210911e-05 4.7339348e-05 -0.00039609738 0.00045739077 -374.60562 0 193607 -374.60562 -374.60562 -8.9037352e-06 -4.0971272e-05 -6.3041055e-06 2.0564172e-05 -374.60562 0 Loop time of 0.857229 on 1 procs for 723 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.411215679 -374.605621651 -374.605621651 Force two-norm initial, final = 2.04987 1.34133e-06 Force max component initial, final = 1.49626 3.21041e-07 Final line search alpha, max atom move = 1 3.21041e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74982 | 0.74982 | 0.74982 | 0.0 | 87.47 Neigh | 0.03326 | 0.03326 | 0.03326 | 0.0 | 3.88 Comm | 0.017178 | 0.017178 | 0.017178 | 0.0 | 2.00 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.10 Other | | 0.05588 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 66 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193607 -374.95661 -374.95661 -876.73222 -626.61359 -180.59409 -1822.989 -374.95661 0 193700 -375.09632 -375.09632 -102.69207 -98.732432 -61.812017 -147.53176 -375.09632 0 193800 -375.09689 -375.09689 -1.5889943 -0.52889968 -1.237489 -3.0005942 -375.09689 0 193900 -375.09689 -375.09689 -0.047184591 0.037945545 -0.068113397 -0.11138592 -375.09689 0 194000 -375.09689 -375.09689 0.0027109065 0.0025978527 0.0026074096 0.0029274573 -375.09689 0 194100 -375.09689 -375.09689 6.6681908e-05 0.00012557079 6.8161371e-05 6.3135586e-06 -375.09689 0 194143 -375.09689 -375.09689 -6.4160602e-07 -7.8956953e-09 -8.4400953e-07 -1.0729128e-06 -375.09689 0 Loop time of 0.629568 on 1 procs for 536 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 = -374.956607312 -375.09688973 -375.09688973 Force two-norm initial, final = 2.87441 1.92553e-09 Force max component initial, final = 2.39687 1.41368e-09 Final line search alpha, max atom move = 1 1.41368e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55375 | 0.55375 | 0.55375 | 0.0 | 87.96 Neigh | 0.020716 | 0.020716 | 0.020716 | 0.0 | 3.29 Comm | 0.012349 | 0.012349 | 0.012349 | 0.0 | 1.96 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.10 Other | | 0.04203 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17712 ave 17712 max 17712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17712 Ave neighs/atom = 152.69 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194143 -375.48251 -375.48251 -1267.5725 -1032.7099 -471.28254 -2298.725 -375.48251 0 194200 -375.65722 -375.65722 77.897293 206.32434 65.739762 -38.372221 -375.65722 0 194300 -375.66213 -375.66213 -11.868671 13.358827 1.688428 -50.653268 -375.66213 0 194400 -375.66256 -375.66256 4.9524587 7.4908901 -4.0422725 11.408759 -375.66256 0 194500 -375.66256 -375.66256 0.016281758 0.38717298 -0.59990131 0.2615736 -375.66256 0 194600 -375.66256 -375.66256 0.025536796 -0.010677889 -0.096376787 0.18366506 -375.66256 0 194627 -375.66256 -375.66256 -0.043567498 -0.044393538 -0.025235622 -0.061073333 -375.66256 0 Loop time of 0.580975 on 1 procs for 484 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 = -375.482505087 -375.662562915 -375.662562915 Force two-norm initial, final = 3.59699 0.000116838 Force max component initial, final = 3.01408 8.02347e-05 Final line search alpha, max atom move = 1 8.02347e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49949 | 0.49949 | 0.49949 | 0.0 | 85.97 Neigh | 0.031438 | 0.031438 | 0.031438 | 0.0 | 5.41 Comm | 0.011859 | 0.011859 | 0.011859 | 0.0 | 2.04 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.09 Other | | 0.03759 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194627 -376.03696 -376.03696 -1350.2227 -1890.0118 -398.3484 -1762.308 -376.03696 0 194700 -376.19152 -376.19152 17.209761 -26.69531 -51.00926 129.33385 -376.19152 0 194800 -376.19324 -376.19324 -8.2545549 -14.568552 -13.64915 3.4540365 -376.19324 0 194900 -376.19338 -376.19338 -2.5407955 -1.8037602 -0.6444477 -5.1741785 -376.19338 0 195000 -376.19339 -376.19339 -0.38061307 -0.3446187 -0.39815189 -0.3990686 -376.19339 0 195100 -376.19339 -376.19339 -3.6735534e-05 2.4469072e-05 -0.00027024072 0.00013556504 -376.19339 0 195200 -376.19339 -376.19339 2.8562292e-06 2.5974495e-07 3.5600105e-06 4.7489321e-06 -376.19339 0 195281 -376.19339 -376.19339 2.4748158e-08 2.3468264e-08 2.2623408e-08 2.8152801e-08 -376.19339 0 Loop time of 0.762165 on 1 procs for 654 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 = -376.036959429 -376.19338546 -376.19338546 Force two-norm initial, final = 3.63421 6.48349e-11 Force max component initial, final = 2.46845 3.67302e-11 Final line search alpha, max atom move = 1 3.67302e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69045 | 0.69045 | 0.69045 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014397 | 0.014397 | 0.014397 | 0.0 | 1.89 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.11 Other | | 0.05635 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195281 -376.4385 -376.4385 -1227.2246 -2034.3589 -468.5685 -1178.7465 -376.4385 0 195300 -376.56551 -376.56551 -100.9048 -255.90128 180.14351 -226.95661 -376.56551 0 195400 -376.57669 -376.57669 -37.092351 -16.72435 -39.392324 -55.160379 -376.57669 0 195500 -376.577 -376.577 2.6506505 2.2493186 2.9550703 2.7475626 -376.577 0 195600 -376.57702 -376.57702 0.48966745 0.67445367 0.56593592 0.22861277 -376.57702 0 195700 -376.57702 -376.57702 0.0021542723 0.0016926164 0.0029730998 0.0017971007 -376.57702 0 195800 -376.57702 -376.57702 4.2242296e-06 3.0162099e-06 5.6114912e-06 4.0449876e-06 -376.57702 0 195825 -376.57702 -376.57702 -1.5719014e-07 -4.7842613e-08 -7.6084439e-07 3.371166e-07 -376.57702 0 Loop time of 0.624097 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.43850152 -376.577017582 -376.577017582 Force two-norm initial, final = 3.3575 1.09752e-09 Force max component initial, final = 2.6479 9.86608e-10 Final line search alpha, max atom move = 1 9.86608e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56832 | 0.56832 | 0.56832 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011647 | 0.011647 | 0.011647 | 0.0 | 1.87 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.11 Other | | 0.0433 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17856 ave 17856 max 17856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17856 Ave neighs/atom = 153.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195825 -376.70594 -376.70594 -1082.7305 -1945.0263 -548.79462 -754.37047 -376.70594 0 195900 -376.81389 -376.81389 -252.64769 -141.20316 -273.5914 -343.14851 -376.81389 0 196000 -376.81514 -376.81514 25.844773 37.527067 2.6177715 37.38948 -376.81514 0 196100 -376.81525 -376.81525 -1.067448 0.45785339 -3.2201377 -0.44005984 -376.81525 0 196200 -376.81526 -376.81526 0.0015215533 0.0025537766 -0.030801331 0.032812214 -376.81526 0 196208 -376.81526 -376.81526 0.0062592429 0.0099228182 0.014057321 -0.0052024102 -376.81526 0 Loop time of 0.428776 on 1 procs for 383 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 = -376.705944906 -376.815255028 -376.815255028 Force two-norm initial, final = 3.05159 4.12678e-05 Force max component initial, final = 2.52237 1.81705e-05 Final line search alpha, max atom move = 1 1.81705e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39083 | 0.39083 | 0.39083 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079875 | 0.0079875 | 0.0079875 | 0.0 | 1.86 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.10 Other | | 0.02946 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17876 ave 17876 max 17876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17876 Ave neighs/atom = 154.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196208 -376.88856 -376.88856 -1015.5928 -1658.3224 -578.28183 -810.17415 -376.88856 0 196300 -376.99842 -376.99842 90.45948 98.905058 129.02769 43.445688 -376.99842 0 196400 -377.00106 -377.00106 -6.1286038 -28.605332 7.4741191 2.7454014 -377.00106 0 196500 -377.00117 -377.00117 -0.97768526 -1.6068557 0.17331513 -1.4995152 -377.00117 0 196600 -377.00117 -377.00117 0.20268516 0.50895379 1.2895107 -1.190409 -377.00117 0 196700 -377.00117 -377.00117 0.00097752952 0.038983384 -0.18346986 0.14741907 -377.00117 0 196800 -377.00117 -377.00117 0.020120527 0.036485685 -0.090324168 0.11420006 -377.00117 0 196900 -377.00117 -377.00117 -0.021939726 -0.022524691 -0.13364294 0.090348448 -377.00117 0 197000 -377.00117 -377.00117 -0.00057787278 -0.00047008738 9.939482e-05 -0.0013629258 -377.00117 0 197100 -377.00117 -377.00117 -1.755501e-07 1.5335268e-06 -2.9623254e-06 9.0214829e-07 -377.00117 0 197200 -377.00117 -377.00117 -8.8151597e-09 -1.9708358e-08 -7.4719308e-09 7.3480976e-10 -377.00117 0 197268 -377.00117 -377.00117 -4.4320171e-09 -2.6787874e-09 -1.258532e-08 1.9680557e-09 -377.00117 0 Loop time of 1.19621 on 1 procs for 1060 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 = -376.888563561 -377.001173439 -377.001173439 Force two-norm initial, final = 2.79687 3.59608e-11 Force max component initial, final = 2.14307 1.62132e-11 Final line search alpha, max atom move = 1 1.62132e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0916 | 1.0916 | 1.0916 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022005 | 0.022005 | 0.022005 | 0.0 | 1.84 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.10 Other | | 0.08131 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17884 ave 17884 max 17884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17884 Ave neighs/atom = 154.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197268 -377.09611 -377.09611 -780.57259 -871.50319 -377.94921 -1092.2654 -377.09611 0 197300 -377.18574 -377.18574 -117.66182 -71.638046 -180.23368 -101.11373 -377.18574 0 197400 -377.19955 -377.19955 -22.52554 -22.408428 35.991548 -81.15974 -377.19955 0 197500 -377.20026 -377.20026 2.0664306 -8.3506506 11.491073 3.0588692 -377.20026 0 197600 -377.20035 -377.20035 -2.9907677 -4.1773195 -2.954661 -1.8403224 -377.20035 0 197700 -377.20035 -377.20035 -0.68517045 -0.6749927 -0.18976745 -1.1907512 -377.20035 0 197800 -377.20035 -377.20035 -0.069375401 -0.069701908 -0.063893632 -0.074530663 -377.20035 0 197900 -377.20035 -377.20035 -0.019809456 -0.016287172 -0.037776177 -0.0053650187 -377.20035 0 198000 -377.20035 -377.20035 -0.00086302083 -0.0008076836 -0.00099145774 -0.00078992115 -377.20035 0 198100 -377.20035 -377.20035 1.7856366e-08 -3.3834253e-07 5.7284597e-08 3.3462703e-07 -377.20035 0 198158 -377.20035 -377.20035 -2.7393334e-09 5.4802525e-09 -1.7784734e-08 4.0864813e-09 -377.20035 0 Loop time of 0.985289 on 1 procs for 890 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 = -377.096114055 -377.200348989 -377.200348989 Force two-norm initial, final = 2.20475 2.48863e-11 Force max component initial, final = 1.40672 2.28327e-11 Final line search alpha, max atom move = 1 2.28327e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89786 | 0.89786 | 0.89786 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018093 | 0.018093 | 0.018093 | 0.0 | 1.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.10 Other | | 0.0682 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17928 ave 17928 max 17928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17928 Ave neighs/atom = 154.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198158 -377.35332 -377.35332 -1106.7879 -740.2175 -432.61377 -2147.5324 -377.35332 0 198200 -377.48004 -377.48004 -62.296145 22.486385 -128.35185 -81.022973 -377.48004 0 198300 -377.49216 -377.49216 -14.677778 -2.4643728 -10.444198 -31.124763 -377.49216 0 198400 -377.4933 -377.4933 0.37163166 2.6925241 -2.0981859 0.52055673 -377.4933 0 198500 -377.49336 -377.49336 -5.3956916 -7.2772498 -5.4941119 -3.4157131 -377.49336 0 198600 -377.49337 -377.49337 1.2609718 1.9537948 1.4681912 0.36092935 -377.49337 0 198700 -377.49337 -377.49337 0.021578044 0.028116074 0.017570459 0.0190476 -377.49337 0 198715 -377.49337 -377.49337 -0.00085099502 0.00026282212 -0.0028129232 -2.8839718e-06 -377.49337 0 Loop time of 0.662738 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 = -377.353315536 -377.493366171 -377.493366171 Force two-norm initial, final = 3.23856 6.20776e-06 Force max component initial, final = 2.75678 3.59681e-06 Final line search alpha, max atom move = 1 3.59681e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57968 | 0.57968 | 0.57968 | 0.0 | 87.47 Neigh | 0.025108 | 0.025108 | 0.025108 | 0.0 | 3.79 Comm | 0.013112 | 0.013112 | 0.013112 | 0.0 | 1.98 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.10 Other | | 0.04407 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17972 ave 17972 max 17972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17972 Ave neighs/atom = 154.931 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198715 -377.70115 -377.70115 -860.57101 286.25 -502.96904 -2364.994 -377.70115 0 198800 -377.87949 -377.87949 71.194663 103.42275 295.03721 -184.87597 -377.87949 0 198900 -377.88635 -377.88635 -14.270808 -13.063907 27.875785 -57.624303 -377.88635 0 199000 -377.8882 -377.8882 -61.614313 70.77398 -231.93304 -23.683881 -377.8882 0 199100 -377.88868 -377.88868 47.404321 68.040651 62.260053 11.912259 -377.88868 0 199200 -377.88875 -377.88875 -0.67832517 0.49221194 -3.3524942 0.82530677 -377.88875 0 199300 -377.88875 -377.88875 -0.13568449 0.4159641 -0.26032603 -0.56269155 -377.88875 0 199400 -377.88875 -377.88875 -0.33928875 -0.40335377 -0.45455497 -0.15995751 -377.88875 0 199500 -377.88875 -377.88875 -0.036931113 -0.20626323 0.10386511 -0.0083952206 -377.88875 0 199600 -377.88875 -377.88875 0.047383665 0.059684884 0.046024779 0.036441333 -377.88875 0 199700 -377.88875 -377.88875 0.0037293312 0.014876523 0.0118032 -0.015491729 -377.88875 0 199800 -377.88875 -377.88875 -5.108199e-05 0.00098039524 -0.00036585843 -0.00076778278 -377.88875 0 199900 -377.88875 -377.88875 8.4692291e-07 9.2699924e-06 -3.2360288e-05 2.5631064e-05 -377.88875 0 200000 -377.88875 -377.88875 -1.4073306e-09 2.1340663e-09 -2.3295845e-09 -4.0264735e-09 -377.88875 0 200004 -377.88875 -377.88875 -4.4531792e-10 2.326843e-09 -3.1648723e-09 -4.9792445e-10 -377.88875 0 Loop time of 1.48675 on 1 procs for 1289 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 = -377.701148779 -377.888747388 -377.888747388 Force two-norm initial, final = 3.42744 7.47521e-12 Force max component initial, final = 3.02415 4.03036e-12 Final line search alpha, max atom move = 1 4.03036e-12 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3108 | 1.3108 | 1.3108 | 0.0 | 88.17 Neigh | 0.04423 | 0.04423 | 0.04423 | 0.0 | 2.97 Comm | 0.029361 | 0.029361 | 0.029361 | 0.0 | 1.97 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.10 Other | | 0.1007 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 89 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200004 -378.10949 -378.10949 -929.88965 306.94848 -625.26661 -2471.3508 -378.10949 0 200100 -378.52773 -378.52773 110.62653 44.885324 99.750107 187.24416 -378.52773 0 200200 -378.56084 -378.56084 -37.143197 -10.221363 -24.361055 -76.847172 -378.56084 0 200300 -378.56124 -378.56124 -0.41915857 -0.88927375 -2.1861409 1.8179389 -378.56124 0 200400 -378.56127 -378.56127 0.97826962 1.4271454 0.23838614 1.2692773 -378.56127 0 200500 -378.56127 -378.56127 -0.31864365 -0.43001657 -0.1439602 -0.38195418 -378.56127 0 200600 -378.56127 -378.56127 -0.027030943 0.024705104 -0.017566424 -0.088231509 -378.56127 0 200700 -378.56127 -378.56127 -0.049606361 -0.031443738 -0.083052868 -0.034322476 -378.56127 0 200800 -378.56127 -378.56127 -3.0037876e-05 -5.1151982e-05 4.8504028e-06 -4.381205e-05 -378.56127 0 200900 -378.56127 -378.56127 -2.6085506e-07 -2.7802155e-06 2.5570349e-07 1.7419469e-06 -378.56127 0 201000 -378.56127 -378.56127 -4.1580296e-08 -4.3160622e-08 -4.8375985e-08 -3.320428e-08 -378.56127 0 201040 -378.56127 -378.56127 1.3679677e-09 8.6784786e-09 -6.767326e-09 2.1927504e-09 -378.56127 0 Loop time of 1.20631 on 1 procs for 1036 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 = -378.109494879 -378.561268643 -378.561268643 Force two-norm initial, final = 3.69439 1.44223e-11 Force max component initial, final = 3.14642 1.0825e-11 Final line search alpha, max atom move = 1 1.0825e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 89.31 Neigh | 0.023821 | 0.023821 | 0.023821 | 0.0 | 1.97 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 1.92 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.10 Other | | 0.08062 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18184 ave 18184 max 18184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18184 Ave neighs/atom = 156.759 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201040 -378.99311 -378.99311 -2014.4454 -1987.6139 -897.90174 -3157.8205 -378.99311 0 201100 -379.52441 -379.52441 -148.56451 28.905405 -78.156486 -396.44245 -379.52441 0 201200 -379.53717 -379.53717 -13.221123 11.981985 3.4935408 -55.138894 -379.53717 0 201300 -379.53783 -379.53783 4.7148035 2.4340172 9.0567285 2.6536648 -379.53783 0 201400 -379.53786 -379.53786 -0.06761231 -0.25731984 -0.11630704 0.17078995 -379.53786 0 201500 -379.53786 -379.53786 -0.236028 -0.15923487 -0.13113893 -0.41771018 -379.53786 0 201600 -379.53786 -379.53786 -0.058034581 -0.068796264 -0.090244776 -0.015062702 -379.53786 0 201700 -379.53786 -379.53786 -0.041054315 -0.044512205 -0.049107047 -0.029543692 -379.53786 0 Loop time of 0.815529 on 1 procs for 660 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 = -378.99310752 -379.537860606 -379.537860606 Force two-norm initial, final = 5.34708 9.65807e-05 Force max component initial, final = 3.9917 6.15971e-05 Final line search alpha, max atom move = 1 6.15971e-05 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71117 | 0.71117 | 0.71117 | 0.0 | 87.20 Neigh | 0.031457 | 0.031457 | 0.031457 | 0.0 | 3.86 Comm | 0.018677 | 0.018677 | 0.018677 | 0.0 | 2.29 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.10 Other | | 0.05328 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18168 ave 18168 max 18168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18168 Ave neighs/atom = 156.621 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201700 -380.01558 -380.01558 -2038.1629 -3316.0773 -381.61434 -2416.7972 -380.01558 0 201800 -380.45889 -380.45889 297.81072 411.3417 283.58656 198.50389 -380.45889 0 201900 -380.48864 -380.48864 -173.77186 -256.53616 -46.400417 -218.379 -380.48864 0 202000 -381.91989 -381.91989 -6510.9014 -6006.0168 -9161.2005 -4365.487 -381.91989 0 202100 -383.08491 -383.08491 -691.85617 -848.64421 -294.69025 -932.23406 -383.08491 0 202200 -383.12778 -383.12778 -44.730871 -48.543804 -57.66383 -27.984979 -383.12778 0 202300 -383.12795 -383.12795 -1.2123252 -1.1848671 -2.4037268 -0.048381841 -383.12795 0 202400 -383.12795 -383.12795 -0.0049481659 -0.020308698 0.046174537 -0.040710337 -383.12795 0 202500 -383.12795 -383.12795 5.8648202e-08 6.508014e-08 -5.2437135e-09 1.1610818e-07 -383.12795 0 202600 -383.12795 -383.12795 3.4066658e-10 -5.9710742e-09 -2.1669193e-09 9.1599932e-09 -383.12795 0 202608 -383.12795 -383.12795 -9.78632e-10 -3.4541703e-09 -7.8522613e-10 1.3035004e-09 -383.12795 0 Loop time of 1.16869 on 1 procs for 908 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 = -380.015581692 -383.127950629 -383.127950629 Force two-norm initial, final = 5.6159 7.83954e-12 Force max component initial, final = 4.16237 4.16276e-12 Final line search alpha, max atom move = 1 4.16276e-12 Iterations, force evaluations = 908 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0307 | 1.0307 | 1.0307 | 0.0 | 88.19 Neigh | 0.042488 | 0.042488 | 0.042488 | 0.0 | 3.64 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 1.87 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.09 Other | | 0.07246 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19204 ave 19204 max 19204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19204 Ave neighs/atom = 165.552 Neighbor list builds = 81 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202608 -383.11895 -383.11895 -602.51886 -1222.7694 59.398211 -644.1854 -383.11895 0 202700 -383.50781 -383.50781 178.37649 238.62742 210.11342 86.388613 -383.50781 0 202800 -383.50914 -383.50914 20.218504 5.2185932 31.198563 24.238356 -383.50914 0 202900 -383.50915 -383.50915 0.38532572 0.67162663 0.031435827 0.4529147 -383.50915 0 203000 -383.50915 -383.50915 0.044222911 0.056227359 0.013746501 0.062694873 -383.50915 0 203020 -383.50915 -383.50915 -7.6551382e-05 6.5575672e-07 2.7656451e-05 -0.00025796635 -383.50915 0 Loop time of 0.5137 on 1 procs for 412 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 = -383.118952703 -383.50914881 -383.50914881 Force two-norm initial, final = 2.43809 1.1706e-06 Force max component initial, final = 1.49179 3.79208e-07 Final line search alpha, max atom move = 1 3.79208e-07 Iterations, force evaluations = 412 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47132 | 0.47132 | 0.47132 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088835 | 0.0088835 | 0.0088835 | 0.0 | 1.73 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.09 Other | | 0.03293 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18896 ave 18896 max 18896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18896 Ave neighs/atom = 162.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203020 -382.84103 -382.84103 1618.0839 1009.8928 1234.5602 2609.7986 -382.84103 0 203100 -383.22817 -383.22817 -165.29185 -54.830551 -56.165168 -384.87983 -383.22817 0 203200 -383.23571 -383.23571 25.159842 -34.349505 43.876772 65.952258 -383.23571 0 203300 -383.23585 -383.23585 0.639157 0.37618942 0.78831907 0.75296252 -383.23585 0 203400 -383.23586 -383.23586 -0.0031158737 -0.008722994 0.00027636308 -0.00090099024 -383.23586 0 203500 -383.23586 -383.23586 -4.8940367e-05 -0.00041273755 0.0003696842 -0.00010376774 -383.23586 0 203547 -383.23586 -383.23586 9.0861971e-07 -4.8422152e-06 -1.2522793e-06 8.8203536e-06 -383.23586 0 Loop time of 0.680201 on 1 procs for 527 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 = -382.841026048 -383.235855689 -383.235855689 Force two-norm initial, final = 4.09238 1.30647e-08 Force max component initial, final = 3.17274 1.06312e-08 Final line search alpha, max atom move = 1 1.06312e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59297 | 0.59297 | 0.59297 | 0.0 | 87.18 Neigh | 0.030251 | 0.030251 | 0.030251 | 0.0 | 4.45 Comm | 0.013145 | 0.013145 | 0.013145 | 0.0 | 1.93 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.09 Other | | 0.04312 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19024 ave 19024 max 19024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19024 Ave neighs/atom = 164 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203547 -382.09291 -382.09291 3056.939 1926.1489 1712.6514 5532.0167 -382.09291 0 203600 -382.52412 -382.52412 -61.462724 -8.6700235 -195.28136 19.563213 -382.52412 0 203700 -382.53231 -382.53231 -51.309608 -8.7696706 -76.810968 -68.348186 -382.53231 0 203800 -382.53253 -382.53253 3.5357615 1.2077741 5.3207182 4.0787923 -382.53253 0 203900 -382.53254 -382.53254 3.5841889 -0.68684241 6.788805 4.6506041 -382.53254 0 204000 -382.53254 -382.53254 0.0016259075 0.00064525865 -0.0035023757 0.0077348397 -382.53254 0 204100 -382.53254 -382.53254 0.00010775852 0.00011811611 0.00013033938 7.4820076e-05 -382.53254 0 204200 -382.53254 -382.53254 2.5856484e-06 2.6634932e-06 3.8584154e-06 1.2350365e-06 -382.53254 0 204300 -382.53254 -382.53254 -7.6970837e-09 1.668945e-08 -2.2937893e-08 -1.6842808e-08 -382.53254 0 204331 -382.53254 -382.53254 2.3711862e-08 5.9605345e-09 2.010775e-08 4.5067303e-08 -382.53254 0 Loop time of 0.93121 on 1 procs for 784 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 = -382.092914862 -382.532542486 -382.532542486 Force two-norm initial, final = 7.6834 6.48917e-11 Force max component initial, final = 6.72993 5.42533e-11 Final line search alpha, max atom move = 1 5.42533e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85064 | 0.85064 | 0.85064 | 0.0 | 91.35 Neigh | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.06 Comm | 0.017078 | 0.017078 | 0.017078 | 0.0 | 1.83 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.09 Other | | 0.06191 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18780 ave 18780 max 18780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18780 Ave neighs/atom = 161.897 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204331 -381.26462 -381.26462 3686.9982 2693.6017 1818.4047 6548.9881 -381.26462 0 204400 -381.64717 -381.64717 356.93796 -230.07303 758.65479 542.23213 -381.64717 0 204500 -381.65149 -381.65149 -37.971192 23.407915 -100.31893 -37.002558 -381.65149 0 204600 -381.65161 -381.65161 0.51877982 0.079872356 1.1664314 0.31003569 -381.65161 0 204700 -381.65161 -381.65161 0.087590768 0.18145803 0.14835089 -0.06703662 -381.65161 0 204800 -381.65161 -381.65161 -6.3785375e-05 -0.00022987419 0.00071031167 -0.00067179361 -381.65161 0 204837 -381.65161 -381.65161 0.00031604784 0.00010751973 0.0001783458 0.00066227799 -381.65161 0 Loop time of 0.649495 on 1 procs for 506 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 = -381.264619255 -381.651608505 -381.651608505 Force two-norm initial, final = 9.17987 8.61962e-07 Force max component initial, final = 7.99495 8.0449e-07 Final line search alpha, max atom move = 1 8.0449e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56664 | 0.56664 | 0.56664 | 0.0 | 87.24 Neigh | 0.029432 | 0.029432 | 0.029432 | 0.0 | 4.53 Comm | 0.012256 | 0.012256 | 0.012256 | 0.0 | 1.89 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.09 Other | | 0.04046 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18336 ave 18336 max 18336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18336 Ave neighs/atom = 158.069 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204837 -380.2699 -380.2699 4681.3009 5878.6976 1907.1382 6258.067 -380.2699 0 204900 -380.5401 -380.5401 191.81329 -4.7944681 175.83819 404.39614 -380.5401 0 205000 -380.54547 -380.54547 22.754235 38.914921 21.388979 7.9588046 -380.54547 0 205100 -380.54614 -380.54614 57.358961 87.171654 53.301767 31.603462 -380.54614 0 205200 -380.54624 -380.54624 -5.4337971 -10.049193 -6.3642644 0.11206578 -380.54624 0 205300 -380.54628 -380.54628 -0.20745795 0.80572322 -1.3925817 -0.035515352 -380.54628 0 205400 -380.54628 -380.54628 -0.4108354 -0.83576412 -0.04514222 -0.35159988 -380.54628 0 205500 -380.54628 -380.54628 -0.51562565 -0.52075197 -0.24274146 -0.78338352 -380.54628 0 205600 -380.54628 -380.54628 0.015799476 -0.011598996 -0.018931627 0.077929052 -380.54628 0 205700 -380.54628 -380.54628 0.0047363267 0.0035206368 0.0074401284 0.0032482147 -380.54628 0 205724 -380.54628 -380.54628 -0.0001002704 0.0010857435 0.00079296803 -0.0021795227 -380.54628 0 Loop time of 1.05606 on 1 procs for 887 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 = -380.269903255 -380.546282931 -380.546282931 Force two-norm initial, final = 10.9654 3.18216e-06 Force max component initial, final = 7.68102 2.68432e-06 Final line search alpha, max atom move = 1 2.68432e-06 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96385 | 0.96385 | 0.96385 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019125 | 0.019125 | 0.019125 | 0.0 | 1.81 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.10 Other | | 0.07189 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18568 ave 18568 max 18568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18568 Ave neighs/atom = 160.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205724 -378.69613 -378.69613 5911.1154 10313.687 2077.2559 5342.4029 -378.69613 0 205800 -378.9671 -378.9671 -231.53162 -129.19651 -246.97687 -318.42149 -378.9671 0 205900 -378.97252 -378.97252 179.15473 133.14073 70.57038 333.75307 -378.97252 0 206000 -379.30719 -379.30719 -52.861364 -47.811129 -15.137482 -95.635482 -379.30719 0 206100 -379.35127 -379.35127 -119.13117 -113.99512 -18.853394 -224.54499 -379.35127 0 206200 -379.35989 -379.35989 -45.620901 50.07395 -56.445405 -130.49125 -379.35989 0 206300 -379.36078 -379.36078 0.20616527 -0.14113639 2.8273707 -2.0677384 -379.36078 0 206400 -379.3608 -379.3608 -0.64420255 -0.28091423 -0.7787444 -0.87294901 -379.3608 0 206500 -379.3608 -379.3608 0.15583703 0.1326568 0.057433604 0.27742068 -379.3608 0 206600 -379.3608 -379.3608 0.002104842 0.018955969 0.036348806 -0.048990249 -379.3608 0 206700 -379.3608 -379.3608 -0.0067276864 -0.0072968994 -0.011551696 -0.0013344641 -379.3608 0 206800 -379.3608 -379.3608 -0.00031485173 -0.00026295892 -0.00040833406 -0.0002732622 -379.3608 0 206879 -379.3608 -379.3608 2.4040659e-06 -2.6851611e-06 1.9297271e-06 7.9676318e-06 -379.3608 0 Loop time of 1.49935 on 1 procs for 1155 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 = -378.696127636 -379.360796168 -379.360796168 Force two-norm initial, final = 14.6738 1.10252e-08 Force max component initial, final = 12.7574 9.8903e-09 Final line search alpha, max atom move = 1 9.8903e-09 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3268 | 1.3268 | 1.3268 | 0.0 | 88.49 Neigh | 0.039579 | 0.039579 | 0.039579 | 0.0 | 2.64 Comm | 0.027333 | 0.027333 | 0.027333 | 0.0 | 1.82 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.09 Other | | 0.1041 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17992 ave 17992 max 17992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17992 Ave neighs/atom = 155.103 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206879 -377.93952 -377.93952 4576.1864 7842.5555 1262.6172 4623.3866 -377.93952 0 206900 -378.47092 -378.47092 585.54135 106.89471 -373.23611 2022.9655 -378.47092 0 207000 -378.65871 -378.65871 -9.1551152 -3.6028817 47.32904 -71.191504 -378.65871 0 207100 -378.67346 -378.67346 -7.1690294 4.1855025 -8.1477784 -17.544812 -378.67346 0 207200 -378.67353 -378.67353 2.2766475 3.1270953 4.9017189 -1.1988716 -378.67353 0 207300 -378.67354 -378.67354 0.08937632 0.32214319 0.15929738 -0.21331161 -378.67354 0 207400 -378.67354 -378.67354 0.030643172 -0.020494772 0.16761131 -0.055187022 -378.67354 0 207500 -378.67354 -378.67354 0.033207531 0.047413382 -0.042161207 0.094370417 -378.67354 0 207600 -378.67354 -378.67354 0.01410675 0.010195939 0.013018731 0.019105582 -378.67354 0 207657 -378.67354 -378.67354 3.5679646e-05 0.00025719707 -0.00029682507 0.00014666694 -378.67354 0 Loop time of 1.04008 on 1 procs for 778 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 = -377.939523209 -378.673537051 -378.673537051 Force two-norm initial, final = 11.7183 1.29727e-06 Force max component initial, final = 9.91096 4.20119e-07 Final line search alpha, max atom move = 1 4.20119e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88327 | 0.88327 | 0.88327 | 0.0 | 84.92 Neigh | 0.048137 | 0.048137 | 0.048137 | 0.0 | 4.63 Comm | 0.018567 | 0.018567 | 0.018567 | 0.0 | 1.79 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.09 Other | | 0.08905 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17912 Ave neighs/atom = 154.414 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207657 -377.70101 -377.70101 3591.2505 5098.3633 1138.953 4536.4351 -377.70101 0 207700 -378.00362 -378.00362 250.5754 487.75555 240.87222 23.098434 -378.00362 0 207800 -378.02895 -378.02895 -73.63451 -7.1962709 -124.97734 -88.729922 -378.02895 0 207900 -378.03046 -378.03046 3.4510514 2.2203595 3.4329477 4.699847 -378.03046 0 208000 -378.03052 -378.03052 -0.17564385 -0.084685777 -0.20155206 -0.2406937 -378.03052 0 208100 -378.03052 -378.03052 -0.00048958089 -0.00019161709 -0.00063858097 -0.00063854459 -378.03052 0 208126 -378.03052 -378.03052 -0.0002074266 -0.00017668236 -0.00069895187 0.00025335442 -378.03052 0 Loop time of 0.640108 on 1 procs for 469 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 = -377.701009212 -378.030519968 -378.030519968 Force two-norm initial, final = 9.03948 9.86948e-07 Force max component initial, final = 6.51907 8.99789e-07 Final line search alpha, max atom move = 1 8.99789e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54605 | 0.54605 | 0.54605 | 0.0 | 85.31 Neigh | 0.035729 | 0.035729 | 0.035729 | 0.0 | 5.58 Comm | 0.012054 | 0.012054 | 0.012054 | 0.0 | 1.88 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.09 Other | | 0.0456 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18096 ave 18096 max 18096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18096 Ave neighs/atom = 156 Neighbor list builds = 66 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208126 -377.02426 -377.02426 2839.9851 2756.174 1164.4691 4599.3123 -377.02426 0 208200 -377.29502 -377.29502 135.97855 43.259011 -384.76568 749.44232 -377.29502 0 208300 -377.30662 -377.30662 -3.8092242 2.0022328 -13.09986 -0.3300449 -377.30662 0 208400 -377.30672 -377.30672 -1.1241995 -0.76048037 -0.80997482 -1.8021434 -377.30672 0 208500 -377.30672 -377.30672 0.046450052 0.21562457 0.23140062 -0.30767503 -377.30672 0 208600 -377.30672 -377.30672 0.021382744 0.030271493 0.032534677 0.0013420634 -377.30672 0 208700 -377.30672 -377.30672 4.3369465e-06 0.00013388914 -8.5518388e-06 -0.00011232646 -377.30672 0 208800 -377.30672 -377.30672 -7.6626916e-08 -1.3454713e-07 1.0790976e-07 -2.0324338e-07 -377.30672 0 208900 -377.30672 -377.30672 -5.3080794e-09 3.7501819e-09 -8.5143083e-10 -1.8822989e-08 -377.30672 0 208916 -377.30672 -377.30672 7.316709e-10 2.1528807e-09 -6.3987032e-10 6.8200231e-10 -377.30672 0 Loop time of 1.25089 on 1 procs for 790 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.02425719 -377.30672127 -377.30672127 Force two-norm initial, final = 7.34162 6.68623e-12 Force max component initial, final = 5.92331 2.79159e-12 Final line search alpha, max atom move = 1 2.79159e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0957 | 1.0957 | 1.0957 | 0.0 | 87.60 Neigh | 0.027037 | 0.027037 | 0.027037 | 0.0 | 2.16 Comm | 0.023024 | 0.023024 | 0.023024 | 0.0 | 1.84 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.08 Other | | 0.104 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208916 -376.31169 -376.31169 2445.4848 1760.64 874.36252 4701.4518 -376.31169 0 209000 -376.59109 -376.59109 577.16024 509.18552 545.64967 676.64554 -376.59109 0 209100 -376.59871 -376.59871 116.21288 -90.071599 291.71016 147.00008 -376.59871 0 209200 -376.59962 -376.59962 -14.788546 -13.027237 -11.0989 -20.239501 -376.59962 0 209300 -376.59964 -376.59964 0.056322504 0.14559113 0.26801582 -0.24463944 -376.59964 0 209400 -376.59964 -376.59964 0.027848336 0.049020428 0.057152549 -0.022627968 -376.59964 0 209500 -376.59964 -376.59964 -0.00089501011 -0.0040627368 -0.0061722046 0.007549911 -376.59964 0 209600 -376.59964 -376.59964 -0.0021663851 -0.0012144771 -0.0027208652 -0.0025638129 -376.59964 0 209613 -376.59964 -376.59964 -0.00071314746 -0.00031011392 -0.00095894896 -0.00087037951 -376.59964 0 Loop time of 0.891036 on 1 procs for 697 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 = -376.311691062 -376.599636348 -376.599636348 Force two-norm initial, final = 6.93172 1.80155e-06 Force max component initial, final = 6.08601 1.24703e-06 Final line search alpha, max atom move = 1 1.24703e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77924 | 0.77924 | 0.77924 | 0.0 | 87.45 Neigh | 0.03661 | 0.03661 | 0.03661 | 0.0 | 4.11 Comm | 0.017017 | 0.017017 | 0.017017 | 0.0 | 1.91 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.09 Other | | 0.05724 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2627 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17532 ave 17532 max 17532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17532 Ave neighs/atom = 151.138 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209613 -375.79681 -375.79681 2025.8973 1189.0608 690.69446 4197.9367 -375.79681 0 209700 -375.99555 -375.99555 -92.486344 241.31278 -50.986815 -467.785 -375.99555 0 209800 -376.004 -376.004 13.204867 18.263916 11.663792 9.6868941 -376.004 0 209900 -376.00407 -376.00407 -4.5735352 -10.125812 -0.81547676 -2.7793171 -376.00407 0 210000 -376.00408 -376.00408 -0.19402981 -0.29995119 0.2796649 -0.56180315 -376.00408 0 210100 -376.00408 -376.00408 -0.0070756649 0.011321947 -0.025219357 -0.007329584 -376.00408 0 210200 -376.00408 -376.00408 -0.0047724711 -0.0059547149 -0.010980706 0.0026180077 -376.00408 0 210300 -376.00408 -376.00408 -0.00015942205 -0.0001739993 9.07267e-05 -0.00039499356 -376.00408 0 210377 -376.00408 -376.00408 1.1774403e-06 3.1932554e-06 2.1287691e-06 -1.7897037e-06 -376.00408 0 Loop time of 0.884979 on 1 procs for 764 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 = -375.796808584 -376.004075818 -376.004075818 Force two-norm initial, final = 6.08536 1.66049e-08 Force max component initial, final = 5.46176 4.79115e-09 Final line search alpha, max atom move = 1 4.79115e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76922 | 0.76922 | 0.76922 | 0.0 | 86.92 Neigh | 0.02947 | 0.02947 | 0.02947 | 0.0 | 3.33 Comm | 0.025678 | 0.025678 | 0.025678 | 0.0 | 2.90 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.09 Other | | 0.05961 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210377 -375.42372 -375.42372 1556.2192 881.95211 534.25444 3252.451 -375.42372 0 210400 -375.55095 -375.55095 -444.61844 -934.22458 -672.78183 273.15109 -375.55095 0 210500 -375.58702 -375.58702 -11.092847 -3.9278133 -12.152262 -17.198464 -375.58702 0 210600 -375.59119 -375.59119 45.964943 77.14046 -11.211116 71.965484 -375.59119 0 210700 -375.59148 -375.59148 0.50499137 -0.94429388 1.387859 1.0714089 -375.59148 0 210800 -375.59148 -375.59148 -0.17250921 0.78921897 0.15633757 -1.4630842 -375.59148 0 210900 -375.59149 -375.59149 0.016304496 0.012535175 0.011522044 0.024856268 -375.59149 0 210964 -375.59149 -375.59149 0.002394395 0.007165449 -0.0075719663 0.0075897023 -375.59149 0 Loop time of 0.679708 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.423716329 -375.59148517 -375.59148517 Force two-norm initial, final = 4.80215 1.70049e-05 Force max component initial, final = 4.24984 9.93844e-06 Final line search alpha, max atom move = 1 9.93844e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58574 | 0.58574 | 0.58574 | 0.0 | 86.18 Neigh | 0.035299 | 0.035299 | 0.035299 | 0.0 | 5.19 Comm | 0.013733 | 0.013733 | 0.013733 | 0.0 | 2.02 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.10 Other | | 0.04416 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 151.103 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210964 -375.26766 -375.26766 1094.086 852.76043 377.32825 2052.1693 -375.26766 0 211000 -375.35569 -375.35569 261.01142 243.62138 923.07717 -383.66429 -375.35569 0 211100 -375.37609 -375.37609 -1.1696533 -60.034999 80.896582 -24.370543 -375.37609 0 211200 -375.37988 -375.37988 -22.427523 -68.792956 4.4733355 -2.9629493 -375.37988 0 211300 -375.38014 -375.38014 4.5896621 -0.24370912 6.863617 7.1490785 -375.38014 0 211400 -375.38015 -375.38015 0.48287579 -1.2732398 2.3660695 0.35579769 -375.38015 0 211500 -375.38015 -375.38015 0.11380673 0.79015873 -0.51725844 0.068519902 -375.38015 0 211600 -375.38015 -375.38015 0.0065004974 0.097545195 -0.044634589 -0.033409113 -375.38015 0 211700 -375.38015 -375.38015 -0.00095843625 0.0014356325 -0.0032574277 -0.0010535136 -375.38015 0 211781 -375.38015 -375.38015 -1.7191789e-05 -4.4367048e-05 0.00011143416 -0.00011864248 -375.38015 0 Loop time of 0.918326 on 1 procs for 817 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 = -375.267659722 -375.380154291 -375.380154291 Force two-norm initial, final = 3.29027 3.81665e-07 Force max component initial, final = 2.693 1.55779e-07 Final line search alpha, max atom move = 1 1.55779e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8372 | 0.8372 | 0.8372 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017427 | 0.017427 | 0.017427 | 0.0 | 1.90 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.09 Other | | 0.06271 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17764 ave 17764 max 17764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17764 Ave neighs/atom = 153.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211781 -375.28009 -375.28009 486.75438 561.22152 173.16867 725.87296 -375.28009 0 211800 -375.34751 -375.34751 -363.92362 -356.24843 -237.56153 -497.96089 -375.34751 0 211900 -375.3595 -375.3595 59.494453 188.36967 -92.49363 82.607317 -375.3595 0 212000 -375.36071 -375.36071 2.0067096 2.7212662 -0.59140643 3.890269 -375.36071 0 212100 -375.36122 -375.36122 -0.51029098 -0.79517676 -0.27755568 -0.4581405 -375.36122 0 212200 -375.36122 -375.36122 -0.022836063 -0.033444537 0.039640947 -0.074704598 -375.36122 0 212300 -375.36122 -375.36122 -0.001229762 -0.0012485928 -0.0032315994 0.00079090621 -375.36122 0 212400 -375.36122 -375.36122 -1.76351e-05 -9.9589546e-05 -3.1757851e-05 7.8442096e-05 -375.36122 0 212500 -375.36122 -375.36122 -6.097393e-08 2.5525664e-07 1.5494866e-06 -1.987665e-06 -375.36122 0 212572 -375.36122 -375.36122 2.9420916e-10 3.2139207e-09 9.125314e-10 -3.2438246e-09 -375.36122 0 Loop time of 0.920258 on 1 procs for 791 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 = -375.280085554 -375.36122291 -375.36122291 Force two-norm initial, final = 1.73606 9.66336e-12 Force max component initial, final = 0.954393 4.2669e-12 Final line search alpha, max atom move = 1 4.2669e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83798 | 0.83798 | 0.83798 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017652 | 0.017652 | 0.017652 | 0.0 | 1.92 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.10 Other | | 0.06352 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212572 -375.42339 -375.42339 -571.14233 -586.30424 -52.288157 -1074.8346 -375.42339 0 212600 -375.4865 -375.4865 -124.0364 -192.6313 -107.08213 -72.395787 -375.4865 0 212700 -375.49056 -375.49056 4.3965887 -17.130624 1.7395928 28.580797 -375.49056 0 212800 -375.49071 -375.49071 -6.8586234 -8.3950805 -21.381533 9.2007433 -375.49071 0 212900 -375.49071 -375.49071 -0.023774748 -0.049227909 -0.0021989735 -0.019897363 -375.49071 0 212935 -375.49071 -375.49071 0.0024121117 0.007750425 0.0041833382 -0.004697428 -375.49071 0 Loop time of 0.423447 on 1 procs for 363 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 = -375.423394867 -375.490707892 -375.490707892 Force two-norm initial, final = 1.95949 1.93911e-05 Force max component initial, final = 1.41387 1.01835e-05 Final line search alpha, max atom move = 1 1.01835e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38661 | 0.38661 | 0.38661 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078189 | 0.0078189 | 0.0078189 | 0.0 | 1.85 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.09 Other | | 0.02853 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212935 -375.66382 -375.66382 -751.59182 -391.81281 -216.14156 -1646.8211 -375.66382 0 213000 -375.74313 -375.74313 60.658714 96.772751 -2.3157634 87.519153 -375.74313 0 213100 -375.74328 -375.74328 -1.3595208 1.1237272 -3.8758106 -1.3264792 -375.74328 0 213200 -375.74329 -375.74329 -0.031202374 -0.3852239 0.2083623 0.083254487 -375.74329 0 213300 -375.74329 -375.74329 0.24248161 0.34887784 0.2567808 0.12178619 -375.74329 0 213400 -375.74329 -375.74329 0.066692075 0.034602981 0.069892803 0.09558044 -375.74329 0 213500 -375.74329 -375.74329 0.0033870272 0.016374724 -0.0017097906 -0.0045038513 -375.74329 0 213600 -375.74329 -375.74329 0.0012436344 0.0050323962 0.0051500699 -0.006451563 -375.74329 0 213700 -375.74329 -375.74329 -1.355568e-05 -1.4647836e-05 -3.8071275e-06 -2.2212076e-05 -375.74329 0 213800 -375.74329 -375.74329 -3.2892113e-09 2.2637063e-08 3.6998338e-09 -3.6204531e-08 -375.74329 0 213841 -375.74329 -375.74329 2.3369082e-09 8.9627432e-09 -8.545338e-09 6.5933194e-09 -375.74329 0 Loop time of 1.16585 on 1 procs for 906 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 = -375.663823675 -375.743291295 -375.743291295 Force two-norm initial, final = 2.50022 2.34952e-11 Force max component initial, final = 2.16271 1.17473e-11 Final line search alpha, max atom move = 1 1.17473e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020763 | 0.020763 | 0.020763 | 0.0 | 1.78 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.10 Other | | 0.0745 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213841 -376.02399 -376.02399 -1155.752 -771.0114 -362.45354 -2333.7909 -376.02399 0 213900 -376.13749 -376.13749 -84.369043 -25.958039 -13.981321 -213.16777 -376.13749 0 214000 -376.14035 -376.14035 -5.9408656 4.7258262 -15.323185 -7.2252376 -376.14035 0 214100 -376.14037 -376.14037 -0.96405821 0.85641712 -0.20169507 -3.5468967 -376.14037 0 214200 -376.14037 -376.14037 0.001746629 0.0034416926 0.00016987986 0.0016283145 -376.14037 0 214300 -376.14037 -376.14037 0.00029284345 0.00022834488 0.00032301527 0.00032717021 -376.14037 0 214400 -376.14037 -376.14037 7.0679525e-07 6.0429421e-07 7.5425245e-07 7.6183908e-07 -376.14037 0 214494 -376.14037 -376.14037 -8.7698948e-10 -8.7532975e-09 8.4889576e-09 -2.3666285e-09 -376.14037 0 Loop time of 1.00589 on 1 procs for 653 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 = -376.02399384 -376.14037104 -376.14037104 Force two-norm initial, final = 3.46343 2.16081e-11 Force max component initial, final = 3.0576 1.14324e-11 Final line search alpha, max atom move = 1 1.14324e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90767 | 0.90767 | 0.90767 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014484 | 0.014484 | 0.014484 | 0.0 | 1.44 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.08 Other | | 0.08285 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17792 Ave neighs/atom = 153.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214494 -376.49046 -376.49046 -1493.0281 -1176.0983 -394.75874 -2908.2274 -376.49046 0 214500 -376.57026 -376.57026 -1631.5312 -2455.401 -974.06503 -1465.1275 -376.57026 0 214600 -376.64232 -376.64232 -62.484182 16.489226 -136.81589 -67.125883 -376.64232 0 214700 -376.64529 -376.64529 5.330712 6.3981945 12.717065 -3.1231234 -376.64529 0 214800 -376.64533 -376.64533 0.52524524 -0.46858417 1.1875944 0.85672546 -376.64533 0 214900 -376.64533 -376.64533 -0.028519385 0.082668376 -0.24711392 0.078887384 -376.64533 0 215000 -376.64533 -376.64533 0.064055389 0.088922415 0.040253362 0.06299039 -376.64533 0 215088 -376.64533 -376.64533 0.004194826 -0.01053442 -0.0041958705 0.027314768 -376.64533 0 Loop time of 0.772522 on 1 procs for 594 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 = -376.490459136 -376.645329993 -376.645329993 Force two-norm initial, final = 4.27555 4.00325e-05 Force max component initial, final = 3.79711 3.56852e-05 Final line search alpha, max atom move = 1 3.56852e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67961 | 0.67961 | 0.67961 | 0.0 | 87.97 Neigh | 0.030466 | 0.030466 | 0.030466 | 0.0 | 3.94 Comm | 0.01438 | 0.01438 | 0.01438 | 0.0 | 1.86 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.09 Other | | 0.04721 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18084 ave 18084 max 18084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18084 Ave neighs/atom = 155.897 Neighbor list builds = 59 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215088 -377.03456 -377.03456 -1778.7293 -1661.2547 -671.48332 -3003.4499 -377.03456 0 215100 -377.14779 -377.14779 -258.6391 -344.34923 -600.64512 169.07705 -377.14779 0 215200 -377.1936 -377.1936 -76.698114 -57.02011 -10.933504 -162.14073 -377.1936 0 215300 -377.19678 -377.19678 1.8962704 4.3034392 8.9941014 -7.6087294 -377.19678 0 215400 -377.19683 -377.19683 1.2686073 1.185911 0.71737567 1.9025353 -377.19683 0 215500 -377.19683 -377.19683 -0.020933684 -0.074964291 0.0012651408 0.010898098 -377.19683 0 215600 -377.19683 -377.19683 -1.5139459e-05 -0.00010373238 4.5373246e-05 1.2940758e-05 -377.19683 0 215700 -377.19683 -377.19683 -3.9484512e-07 -4.8853012e-06 1.3983196e-07 3.5609338e-06 -377.19683 0 215800 -377.19683 -377.19683 1.3289707e-08 1.0132289e-08 3.3747681e-08 -4.0108495e-09 -377.19683 0 215865 -377.19683 -377.19683 5.7934076e-09 9.4695256e-09 -1.2974863e-09 9.2081833e-09 -377.19683 0 Loop time of 0.917205 on 1 procs for 777 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 = -377.03455709 -377.196827691 -377.196827691 Force two-norm initial, final = 4.65929 1.78966e-11 Force max component initial, final = 3.90121 1.22428e-11 Final line search alpha, max atom move = 1 1.22428e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82523 | 0.82523 | 0.82523 | 0.0 | 89.97 Neigh | 0.0095577 | 0.0095577 | 0.0095577 | 0.0 | 1.04 Comm | 0.017097 | 0.017097 | 0.017097 | 0.0 | 1.86 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.10 Other | | 0.06428 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17884 ave 17884 max 17884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17884 Ave neighs/atom = 154.172 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215865 -377.54528 -377.54528 -1790.1457 -2195.8456 -637.69001 -2536.9014 -377.54528 0 215900 -377.66913 -377.66913 -387.53896 12.478312 -153.99515 -1021.1 -377.66913 0 216000 -377.7229 -377.7229 -16.167992 209.72964 -461.33333 203.09972 -377.7229 0 216100 -377.73032 -377.73032 1.1548385 -1.4748377 2.0686971 2.8706559 -377.73032 0 216200 -377.73032 -377.73032 -1.0404085 -2.7973165 -0.64838125 0.32447217 -377.73032 0 216300 -377.73032 -377.73032 0.01118863 0.13828942 -0.11056933 0.0058457996 -377.73032 0 216400 -377.73032 -377.73032 0.0028211505 0.0025239358 0.0036276437 0.0023118721 -377.73032 0 216500 -377.73032 -377.73032 -1.6914689e-06 -9.9622678e-06 -2.3592417e-05 2.8480278e-05 -377.73032 0 216600 -377.73032 -377.73032 2.0216404e-07 5.163631e-07 -1.422868e-06 1.512997e-06 -377.73032 0 216662 -377.73032 -377.73032 9.2517026e-09 8.6903883e-09 1.1624082e-08 7.4406377e-09 -377.73032 0 Loop time of 0.910937 on 1 procs for 797 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 = -377.545282743 -377.730321502 -377.730321502 Force two-norm initial, final = 4.49646 2.42204e-11 Force max component initial, final = 3.27828 1.49181e-11 Final line search alpha, max atom move = 1 1.49181e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81839 | 0.81839 | 0.81839 | 0.0 | 89.84 Neigh | 0.014698 | 0.014698 | 0.014698 | 0.0 | 1.61 Comm | 0.017207 | 0.017207 | 0.017207 | 0.0 | 1.89 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.10 Other | | 0.0596 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18108 ave 18108 max 18108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18108 Ave neighs/atom = 156.103 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216662 -378.07334 -378.07334 -1830.3505 -2735.427 -605.73493 -2149.8896 -378.07334 0 216700 -378.87726 -378.87726 987.11679 -2970.1146 3517.3934 2414.0716 -378.87726 0 216800 -380.87286 -380.87286 927.8016 1069.7241 577.21227 1136.4684 -380.87286 0 216900 -380.96439 -380.96439 41.313085 290.33142 -107.32495 -59.067219 -380.96439 0 217000 -380.96989 -380.96989 -42.787533 -81.638804 -64.24304 17.519246 -380.96989 0 217100 -380.97014 -380.97014 0.13103789 0.10761951 0.21111395 0.074380211 -380.97014 0 217200 -380.97014 -380.97014 -9.2299172e-05 -0.00041658997 -0.00024130053 0.00038099299 -380.97014 0 217300 -380.97014 -380.97014 -1.2071216e-07 -2.7034147e-07 -1.2373965e-06 1.1456015e-06 -380.97014 0 217379 -380.97014 -380.97014 1.4822003e-08 7.3463861e-09 1.33222e-08 2.3797422e-08 -380.97014 0 Loop time of 0.892162 on 1 procs for 717 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 = -378.073342367 -380.970137359 -380.970137359 Force two-norm initial, final = 4.57891 3.8422e-11 Force max component initial, final = 3.50973 3.06946e-11 Final line search alpha, max atom move = 1 3.06946e-11 Iterations, force evaluations = 717 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76322 | 0.76322 | 0.76322 | 0.0 | 85.55 Neigh | 0.051141 | 0.051141 | 0.051141 | 0.0 | 5.73 Comm | 0.018656 | 0.018656 | 0.018656 | 0.0 | 2.09 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.09 Other | | 0.05819 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18188 ave 18188 max 18188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18188 Ave neighs/atom = 156.793 Neighbor list builds = 99 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217379 -381.30504 -381.30504 -1750.9451 -3586.7952 -769.41641 -896.62376 -381.30504 0 217400 -381.40826 -381.40826 107.43818 109.97581 151.53671 60.802009 -381.40826 0 217500 -381.41444 -381.41444 126.87387 131.37656 168.8512 80.393851 -381.41444 0 217600 -381.41475 -381.41475 1.2879801 1.7800861 1.3537557 0.73009849 -381.41475 0 217700 -381.41475 -381.41475 -0.049594429 -0.12273206 -0.12974621 0.10369498 -381.41475 0 217800 -381.41475 -381.41475 -3.9490495e-06 -3.0846512e-05 9.0032475e-05 -7.1033111e-05 -381.41475 0 217900 -381.41475 -381.41475 4.0534102e-09 2.2740232e-08 -1.6457032e-08 5.8770309e-09 -381.41475 0 218000 -381.41475 -381.41475 -4.0970501e-10 5.0240404e-09 6.0121996e-11 -6.3132774e-09 -381.41475 0 218016 -381.41475 -381.41475 -1.2961091e-10 7.4724803e-10 -8.8944468e-10 -2.4663607e-10 -381.41475 0 Loop time of 0.768201 on 1 procs for 637 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 = -381.305035982 -381.414746963 -381.414746963 Force two-norm initial, final = 4.79754 2.42213e-12 Force max component initial, final = 4.48501 1.10801e-12 Final line search alpha, max atom move = 1 1.10801e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70058 | 0.70058 | 0.70058 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015062 | 0.015062 | 0.015062 | 0.0 | 1.96 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.10 Other | | 0.05163 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18320 ave 18320 max 18320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18320 Ave neighs/atom = 157.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218016 -381.62451 -381.62451 -1435.0332 -2337.1668 -676.00237 -1291.9303 -381.62451 0 218100 -381.69108 -381.69108 16.749748 -5.1105 22.927673 32.432072 -381.69108 0 218200 -381.69201 -381.69201 -7.2583613 -22.911012 8.2610246 -7.1250963 -381.69201 0 218300 -381.69205 -381.69205 -0.045354845 0.39390604 -0.29355669 -0.23641389 -381.69205 0 218400 -381.69205 -381.69205 -0.0018518114 -0.014699426 0.0051028785 0.0040411132 -381.69205 0 218467 -381.69205 -381.69205 0.00012618793 6.9647233e-05 0.00010682987 0.00020208668 -381.69205 0 Loop time of 0.571258 on 1 procs for 451 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.624508448 -381.692047411 -381.692047411 Force two-norm initial, final = 3.50238 3.10381e-07 Force max component initial, final = 2.91212 2.50595e-07 Final line search alpha, max atom move = 1 2.50595e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51542 | 0.51542 | 0.51542 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013186 | 0.013186 | 0.013186 | 0.0 | 2.31 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.10 Other | | 0.04202 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18320 ave 18320 max 18320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18320 Ave neighs/atom = 157.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218467 -381.81609 -381.81609 -743.37662 -636.98342 -369.45186 -1223.6946 -381.81609 0 218500 -381.86692 -381.86692 -140.37085 -217.94892 -109.4322 -93.73143 -381.86692 0 218600 -381.87116 -381.87116 -82.547667 -51.245999 -77.71341 -118.68359 -381.87116 0 218700 -381.87124 -381.87124 0.13170714 1.574289 0.8307209 -2.0098885 -381.87124 0 218800 -381.87124 -381.87124 -0.033085157 -0.02436246 -0.047718004 -0.027175008 -381.87124 0 218900 -381.87124 -381.87124 1.2249609e-06 9.6325579e-06 -3.6743805e-05 3.078613e-05 -381.87124 0 219000 -381.87124 -381.87124 -1.1054613e-08 -2.6393755e-08 -8.9597883e-09 2.1897041e-09 -381.87124 0 Loop time of 0.625655 on 1 procs for 533 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 = -381.816089432 -381.8712435 -381.8712435 Force two-norm initial, final = 1.88109 3.48877e-11 Force max component initial, final = 1.52039 3.27592e-11 Final line search alpha, max atom move = 1 3.27592e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57152 | 0.57152 | 0.57152 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011653 | 0.011653 | 0.011653 | 0.0 | 1.86 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.10 Other | | 0.04176 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18352 ave 18352 max 18352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18352 Ave neighs/atom = 158.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219000 -381.88006 -381.88006 57.033979 1312.4763 -44.68602 -1096.6883 -381.88006 0 219100 -381.93595 -381.93595 -71.795068 -79.070255 -25.565635 -110.74931 -381.93595 0 219200 -381.9364 -381.9364 -1.452707 -1.5454226 -3.5308721 0.71817355 -381.9364 0 219300 -381.93641 -381.93641 0.98804233 0.099364411 1.809039 1.0557236 -381.93641 0 219400 -381.93641 -381.93641 -0.15793771 -0.13952227 -0.15763147 -0.1766594 -381.93641 0 219500 -381.93641 -381.93641 0.0037669509 0.0028195362 0.00089156242 0.0075897541 -381.93641 0 219600 -381.93641 -381.93641 4.7870555e-06 1.7806857e-05 8.5938531e-05 -8.9384221e-05 -381.93641 0 219609 -381.93641 -381.93641 -6.3985236e-05 -6.2276821e-05 -0.00010362765 -2.6051243e-05 -381.93641 0 Loop time of 0.733517 on 1 procs for 609 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 = -381.880060408 -381.936409646 -381.936409646 Force two-norm initial, final = 2.1908 1.98042e-07 Force max component initial, final = 1.62809 1.28618e-07 Final line search alpha, max atom move = 1 1.28618e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67074 | 0.67074 | 0.67074 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013736 | 0.013736 | 0.013736 | 0.0 | 1.87 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.17 Other | | 0.04769 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18416 ave 18416 max 18416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18416 Ave neighs/atom = 158.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219609 -381.64088 -381.64088 1043.8137 3840.9287 367.49327 -1076.981 -381.64088 0 219700 -381.74705 -381.74705 -163.34046 -257.65492 -171.09226 -61.274215 -381.74705 0 219800 -381.74985 -381.74985 202.44537 274.8129 76.361301 256.1619 -381.74985 0 219900 -381.75052 -381.75052 -8.1600811 -5.0819795 -8.472351 -10.925913 -381.75052 0 220000 -381.75054 -381.75054 1.3192303 1.3045285 2.6930668 -0.039904326 -381.75054 0 220100 -381.75054 -381.75054 0.00033635237 1.0701427e-06 -0.00027882647 0.0012868134 -381.75054 0 220200 -381.75054 -381.75054 -3.1598288e-06 -2.35109e-05 8.112842e-06 5.9185714e-06 -381.75054 0 220241 -381.75054 -381.75054 2.096094e-07 1.9830764e-06 -2.3755432e-06 1.0212951e-06 -381.75054 0 Loop time of 0.876244 on 1 procs for 632 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 = -381.640877498 -381.750538081 -381.750538081 Force two-norm initial, final = 4.98786 6.58e-09 Force max component initial, final = 4.76252 2.94774e-09 Final line search alpha, max atom move = 1 2.94774e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76241 | 0.76241 | 0.76241 | 0.0 | 87.01 Neigh | 0.034843 | 0.034843 | 0.034843 | 0.0 | 3.98 Comm | 0.015097 | 0.015097 | 0.015097 | 0.0 | 1.72 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.08 Other | | 0.06306 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18588 ave 18588 max 18588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18588 Ave neighs/atom = 160.241 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220241 -382.01608 -382.01608 -1423.7052 -1681.6928 -912.31067 -1677.1123 -382.01608 0 220300 -382.08865 -382.08865 282.35854 479.93237 372.9136 -5.7703316 -382.08865 0 220400 -382.09903 -382.09903 18.793069 0.26937296 105.32003 -49.210197 -382.09903 0 220500 -382.10005 -382.10005 13.543219 1.1345875 16.029925 23.465144 -382.10005 0 220600 -382.10019 -382.10019 -0.11215533 1.8042554 -1.5186191 -0.62210235 -382.10019 0 220700 -382.10019 -382.10019 -0.47909445 -0.75775144 0.12135545 -0.80088735 -382.10019 0 220800 -382.10019 -382.10019 0.59643544 0.50575293 1.0922689 0.19128447 -382.10019 0 220900 -382.10019 -382.10019 -0.00015289585 0.082361053 -0.23589961 0.15307987 -382.10019 0 221000 -382.10019 -382.10019 0.0093710219 0.0085740416 0.0096876983 0.0098513257 -382.10019 0 221100 -382.10019 -382.10019 0.00010196812 -4.3721194e-05 0.00025796792 9.1657646e-05 -382.10019 0 221200 -382.10019 -382.10019 -6.2121481e-09 -7.3342099e-08 2.814425e-08 2.6561405e-08 -382.10019 0 221300 -382.10019 -382.10019 3.0297241e-08 3.6031063e-08 3.8240582e-08 1.6620079e-08 -382.10019 0 221317 -382.10019 -382.10019 1.8169929e-09 4.0043007e-09 1.3418065e-09 1.0487164e-10 -382.10019 0 Loop time of 1.35756 on 1 procs for 1076 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 = -382.016075254 -382.100193823 -382.100193823 Force two-norm initial, final = 3.17947 8.00808e-12 Force max component initial, final = 2.08428 4.89972e-12 Final line search alpha, max atom move = 1 4.89972e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.193 | 1.193 | 1.193 | 0.0 | 87.88 Neigh | 0.036715 | 0.036715 | 0.036715 | 0.0 | 2.70 Comm | 0.02472 | 0.02472 | 0.02472 | 0.0 | 1.82 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.09 Other | | 0.1016 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18604 ave 18604 max 18604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18604 Ave neighs/atom = 160.379 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221317 -381.94223 -381.94223 -65.621502 2321.3155 -77.383801 -2440.7962 -381.94223 0 221400 -382.76257 -382.76257 -848.24561 -255.49769 -1344.7144 -944.52474 -382.76257 0 221500 -382.7724 -382.7724 7.0519866 6.3848943 -3.3505785 18.121644 -382.7724 0 221600 -382.77242 -382.77242 -0.65608192 -0.83625725 -0.57851453 -0.55347397 -382.77242 0 221700 -382.77242 -382.77242 -0.0012295275 -0.0062059455 0.0014625981 0.0010547649 -382.77242 0 221800 -382.77242 -382.77242 1.8423628e-05 4.7766713e-05 1.0156886e-05 -2.6527145e-06 -382.77242 0 221900 -382.77242 -382.77242 5.7787515e-08 4.9595415e-08 7.8512796e-08 4.5254334e-08 -382.77242 0 221975 -382.77242 -382.77242 2.1212657e-09 -4.3916784e-09 5.6816505e-09 5.0738249e-09 -382.77242 0 Loop time of 0.763465 on 1 procs for 658 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 = -381.942226923 -382.772417378 -382.772417378 Force two-norm initial, final = 4.43936 1.08899e-11 Force max component initial, final = 3.00255 6.94743e-12 Final line search alpha, max atom move = 1 6.94743e-12 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70074 | 0.70074 | 0.70074 | 0.0 | 91.78 Neigh | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.07 Comm | 0.012904 | 0.012904 | 0.012904 | 0.0 | 1.69 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.09 Other | | 0.04846 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19196 ave 19196 max 19196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19196 Ave neighs/atom = 165.483 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221975 -382.73349 -382.73349 -687.63472 -1352.0176 -130.65764 -580.22896 -382.73349 0 222000 -383.14061 -383.14061 -54.003741 -33.667637 -142.82061 14.477023 -383.14061 0 222100 -383.16812 -383.16812 -14.379464 2.6915535 10.424663 -56.254609 -383.16812 0 222200 -383.1687 -383.1687 6.0368094 2.288496 8.5145979 7.3073343 -383.1687 0 222300 -383.16873 -383.16873 -0.39317931 -0.41944592 -0.99028271 0.23019071 -383.16873 0 222400 -383.16873 -383.16873 -0.097477154 -0.21467093 -0.04384315 -0.033917385 -383.16873 0 222500 -383.16873 -383.16873 -0.017135981 0.058858736 -0.01111396 -0.099152719 -383.16873 0 222584 -383.16873 -383.16873 -0.0075772055 -0.015810146 -0.003322835 -0.003598635 -383.16873 0 Loop time of 0.701596 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.73348688 -383.16873097 -383.16873097 Force two-norm initial, final = 2.5828 2.38831e-05 Force max component initial, final = 1.65298 1.93332e-05 Final line search alpha, max atom move = 1 1.93332e-05 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64273 | 0.64273 | 0.64273 | 0.0 | 91.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012522 | 0.012522 | 0.012522 | 0.0 | 1.78 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.09 Other | | 0.04556 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18916 ave 18916 max 18916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18916 Ave neighs/atom = 163.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222584 -382.5046 -382.5046 1300.7084 458.39082 702.86409 2740.8703 -382.5046 0 222600 -382.9004 -382.9004 -442.27034 -326.44469 -307.99826 -692.36808 -382.9004 0 222700 -382.94061 -382.94061 164.05699 141.05554 202.46032 148.65509 -382.94061 0 222800 -382.94302 -382.94302 -15.377409 -18.514938 -15.069896 -12.547393 -382.94302 0 222900 -382.9431 -382.9431 -1.4526254 -2.1166909 -3.1332779 0.89209266 -382.9431 0 223000 -382.9431 -382.9431 0.017629731 -0.020121599 0.059420202 0.013590589 -382.9431 0 223100 -382.9431 -382.9431 0.016319391 0.05833919 -0.013307328 0.003926311 -382.9431 0 223200 -382.9431 -382.9431 -0.04556186 -0.043027818 -0.053842405 -0.039815357 -382.9431 0 223300 -382.9431 -382.9431 0.032181284 0.028515634 0.035560169 0.03246805 -382.9431 0 223400 -382.9431 -382.9431 1.1204918e-06 3.7591169e-07 1.7119436e-06 1.2736201e-06 -382.9431 0 223500 -382.9431 -382.9431 1.4543191e-08 5.4763162e-08 -4.4750951e-10 -1.0686079e-08 -382.9431 0 223536 -382.9431 -382.9431 -6.4609053e-10 -6.4307842e-10 -1.230446e-10 -1.1721486e-09 -382.9431 0 Loop time of 1.2117 on 1 procs for 952 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 = -382.504604573 -382.943100059 -382.943100059 Force two-norm initial, final = 3.91329 2.41159e-12 Force max component initial, final = 3.33735 1.41289e-12 Final line search alpha, max atom move = 1 1.41289e-12 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0801 | 1.0801 | 1.0801 | 0.0 | 89.14 Neigh | 0.033577 | 0.033577 | 0.033577 | 0.0 | 2.77 Comm | 0.021892 | 0.021892 | 0.021892 | 0.0 | 1.81 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.10 Other | | 0.07472 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18584 ave 18584 max 18584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18584 Ave neighs/atom = 160.207 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223536 -381.8384 -381.8384 2863.1699 1580.784 1257.6903 5751.0354 -381.8384 0 223600 -382.29534 -382.29534 -39.05724 71.914517 -301.8406 112.75436 -382.29534 0 223700 -382.2996 -382.2996 -58.003842 -80.407124 -60.633179 -32.971223 -382.2996 0 223800 -382.29973 -382.29973 -0.070835958 5.5342195 3.7878655 -9.5345929 -382.29973 0 223900 -382.29973 -382.29973 -1.2261936 -1.0929911 -1.2602696 -1.3253201 -382.29973 0 223995 -382.29973 -382.29973 -0.025089718 -0.020125849 -0.026318194 -0.02882511 -382.29973 0 Loop time of 0.603589 on 1 procs for 459 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 = -381.838401443 -382.299732704 -382.299732704 Force two-norm initial, final = 7.68524 5.70596e-05 Force max component initial, final = 7.00401 3.46858e-05 Final line search alpha, max atom move = 1 3.46858e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51381 | 0.51381 | 0.51381 | 0.0 | 85.13 Neigh | 0.033874 | 0.033874 | 0.033874 | 0.0 | 5.61 Comm | 0.016377 | 0.016377 | 0.016377 | 0.0 | 2.71 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.09 Other | | 0.03888 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18536 ave 18536 max 18536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18536 Ave neighs/atom = 159.793 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223995 -381.11793 -381.11793 3343.179 2220.5138 1348.2072 6460.8159 -381.11793 0 224000 -381.37009 -381.37009 -1172.7413 -734.87654 -707.98302 -2075.3642 -381.37009 0 224100 -381.48271 -381.48271 -3.7400578 32.710747 -36.989809 -6.9411119 -381.48271 0 224200 -381.48406 -381.48406 -2.2449059 -3.0424198 -3.732428 0.040129943 -381.48406 0 224300 -381.48407 -381.48407 -0.43722505 -0.50251616 -0.44626367 -0.36289531 -381.48407 0 224400 -381.48407 -381.48407 -0.0080637126 0.073375906 -0.033050741 -0.064516303 -381.48407 0 224500 -381.48407 -381.48407 -0.0062739203 -0.030246473 -8.7752346e-06 0.011433488 -381.48407 0 224600 -381.48407 -381.48407 -0.00074144214 -0.0041774863 0.0042989903 -0.0023458304 -381.48407 0 224700 -381.48407 -381.48407 -6.3621318e-06 2.4958311e-07 -1.619645e-05 -3.1395281e-06 -381.48407 0 224800 -381.48407 -381.48407 -1.0869329e-08 -5.5010977e-09 8.9415863e-10 -2.8001049e-08 -381.48407 0 224900 -381.48407 -381.48407 -1.212548e-09 5.600551e-10 -6.2241122e-09 2.0264131e-09 -381.48407 0 Loop time of 1.1796 on 1 procs for 905 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.117928009 -381.48407028 -381.48407028 Force two-norm initial, final = 8.76146 8.30252e-12 Force max component initial, final = 7.89735 7.65219e-12 Final line search alpha, max atom move = 1 7.65219e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 89.14 Neigh | 0.026637 | 0.026637 | 0.026637 | 0.0 | 2.26 Comm | 0.021497 | 0.021497 | 0.021497 | 0.0 | 1.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.09 Other | | 0.07864 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18388 ave 18388 max 18388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18388 Ave neighs/atom = 158.517 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224900 -380.17423 -380.17423 4456.064 5253.5857 1653.3603 6461.246 -380.17423 0 225000 -380.44037 -380.44037 26.690465 -9.9330613 -62.799087 152.80354 -380.44037 0 225100 -380.45485 -380.45485 -77.177985 -31.678601 -123.67371 -76.181646 -380.45485 0 225200 -380.45787 -380.45787 -23.842384 5.6835486 -30.750174 -46.460526 -380.45787 0 225300 -380.45816 -380.45816 -1.2751477 -3.2019781 -1.067514 0.44404917 -380.45816 0 225400 -380.45818 -380.45818 -1.4345848 -0.28094936 -2.6590211 -1.3637839 -380.45818 0 225500 -380.45818 -380.45818 -0.8235001 -1.4273578 -0.29601074 -0.7471318 -380.45818 0 225600 -380.45818 -380.45818 -0.27224601 -0.38230511 -0.073873571 -0.36055936 -380.45818 0 225700 -380.45818 -380.45818 -0.021283239 0.011599241 -0.018836644 -0.056612314 -380.45818 0 225800 -380.45818 -380.45818 -0.012163817 -0.0011021403 -0.022576892 -0.01281242 -380.45818 0 225900 -380.45818 -380.45818 -0.009456496 -0.013147682 -0.013251017 -0.0019707886 -380.45818 0 225988 -380.45818 -380.45818 -0.0025296378 0.0053057621 -0.000370675 -0.012524001 -380.45818 0 Loop time of 1.48789 on 1 procs for 1088 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 = -380.174229385 -380.458177776 -380.458177776 Force two-norm initial, final = 10.6004 1.87068e-05 Force max component initial, final = 7.9373 1.53914e-05 Final line search alpha, max atom move = 1 1.53914e-05 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3245 | 1.3245 | 1.3245 | 0.0 | 89.02 Neigh | 0.031853 | 0.031853 | 0.031853 | 0.0 | 2.14 Comm | 0.028913 | 0.028913 | 0.028913 | 0.0 | 1.94 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.09 Other | | 0.1011 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18488 ave 18488 max 18488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18488 Ave neighs/atom = 159.379 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225988 -378.74891 -378.74891 5399.4703 9334.3992 1889.1245 4974.8872 -378.74891 0 226000 -378.92348 -378.92348 31.243334 147.848 10.093117 -64.211116 -378.92348 0 226100 -378.96402 -378.96402 41.827884 44.621625 39.201626 41.660403 -378.96402 0 226200 -378.96498 -378.96498 -19.263539 -5.3483346 -26.003772 -26.43851 -378.96498 0 226300 -378.96504 -378.96504 0.65896454 5.8280536 -0.69152947 -3.1596305 -378.96504 0 226400 -378.96505 -378.96505 2.3997604 2.0341671 0.22585212 4.939262 -378.96505 0 226500 -378.96506 -378.96506 -0.2605809 0.018980331 1.7116569 -2.51238 -378.96506 0 226600 -378.96507 -378.96507 -6.6899253 -11.702808 -12.978345 4.611378 -378.96507 0 226700 -379.15794 -379.15794 -67.35263 -225.69232 120.3049 -96.670462 -379.15794 0 226800 -379.35516 -379.35516 -64.427839 256.54306 -55.708186 -394.11839 -379.35516 0 226900 -379.36822 -379.36822 -40.369924 -70.579393 -64.312522 13.782142 -379.36822 0 227000 -379.36922 -379.36922 12.22036 27.961375 29.891415 -21.191709 -379.36922 0 227100 -379.36934 -379.36934 -3.9915026 -4.1133944 -1.7196791 -6.1414344 -379.36934 0 227200 -379.36934 -379.36934 -0.22020142 -2.4601527 4.1003636 -2.3008151 -379.36934 0 227300 -379.36935 -379.36935 0.0073703121 -0.24509387 0.11700487 0.15019994 -379.36935 0 227400 -379.36935 -379.36935 0.00073428934 0.002514838 -0.0048097954 0.0044978254 -379.36935 0 227481 -379.36935 -379.36935 -1.821529e-07 5.0691134e-07 -4.2375641e-07 -6.2961363e-07 -379.36935 0 Loop time of 1.82112 on 1 procs for 1493 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 = -378.748911294 -379.36934509 -379.36934509 Force two-norm initial, final = 13.3926 6.03093e-09 Force max component initial, final = 11.58 1.86988e-09 Final line search alpha, max atom move = 1 1.86988e-09 Iterations, force evaluations = 1493 2990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6224 | 1.6224 | 1.6224 | 0.0 | 89.09 Neigh | 0.041747 | 0.041747 | 0.041747 | 0.0 | 2.29 Comm | 0.03468 | 0.03468 | 0.03468 | 0.0 | 1.90 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0017281 | 0.0017281 | 0.0017281 | 0.0 | 0.09 Other | | 0.1203 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17972 ave 17972 max 17972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17972 Ave neighs/atom = 154.931 Neighbor list builds = 78 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227481 -377.94239 -377.94239 4616.6009 7785.3409 1505.0068 4559.4551 -377.94239 0 227500 -378.43242 -378.43242 380.20064 277.813 998.00929 -135.22036 -378.43242 0 227600 -378.69688 -378.69688 -58.81991 214.08264 -210.64015 -179.90222 -378.69688 0 227700 -378.7033 -378.7033 -1.2107485 -9.6095252 -0.92948852 6.9067683 -378.7033 0 227800 -378.70352 -378.70352 -0.002860221 -3.4337536 3.6095619 -0.18438895 -378.70352 0 227900 -378.70353 -378.70353 0.0081794553 0.0025820479 -0.070529089 0.092485407 -378.70353 0 228000 -378.70353 -378.70353 0.0046340108 -0.016123575 0.022266224 0.007759383 -378.70353 0 228100 -378.70353 -378.70353 0.0021493794 0.0032968302 0.0015355977 0.0016157104 -378.70353 0 228200 -378.70353 -378.70353 -1.1927865e-05 -1.5647323e-05 -1.1238847e-05 -8.8974253e-06 -378.70353 0 228300 -378.70353 -378.70353 -3.1913313e-09 -3.2878242e-08 -4.2319764e-08 6.5624012e-08 -378.70353 0 228309 -378.70353 -378.70353 -1.1865652e-08 -1.5608933e-08 -1.3388341e-08 -6.5996806e-09 -378.70353 0 Loop time of 1.00861 on 1 procs for 828 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 = -377.942392536 -378.703527985 -378.703527985 Force two-norm initial, final = 11.6448 2.93736e-11 Force max component initial, final = 9.83637 1.99918e-11 Final line search alpha, max atom move = 1 1.99918e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90165 | 0.90165 | 0.90165 | 0.0 | 89.40 Neigh | 0.020063 | 0.020063 | 0.020063 | 0.0 | 1.99 Comm | 0.018857 | 0.018857 | 0.018857 | 0.0 | 1.87 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.10 Other | | 0.06685 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18108 ave 18108 max 18108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18108 Ave neighs/atom = 156.103 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228309 -377.76317 -377.76317 3556.3149 5039.3412 1149.3323 4480.2712 -377.76317 0 228400 -378.06861 -378.06861 -71.281265 -131.32223 123.43313 -205.95469 -378.06861 0 228500 -378.07658 -378.07658 -3.2354054 -7.1702832 -5.4795809 2.9436478 -378.07658 0 228600 -378.07661 -378.07661 0.62724511 -0.36379805 1.5621483 0.6833851 -378.07661 0 228700 -378.07661 -378.07661 -0.22747999 -1.6630459 2.2195906 -1.2389847 -378.07661 0 228800 -378.07661 -378.07661 -0.003672947 -0.0061118098 -0.0099879425 0.0050809113 -378.07661 0 228900 -378.07661 -378.07661 -0.00084379636 -0.0033840676 -0.0020271181 0.0028797966 -378.07661 0 229000 -378.07661 -378.07661 -0.00054023915 -0.0022848543 -0.00027790016 0.00094203703 -378.07661 0 229009 -378.07661 -378.07661 0.0021431386 0.000925222 0.0038312422 0.0016729516 -378.07661 0 Loop time of 0.844645 on 1 procs for 700 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 = -377.763173812 -378.076608446 -378.076608446 Force two-norm initial, final = 8.92538 5.66598e-06 Force max component initial, final = 6.44433 4.93385e-06 Final line search alpha, max atom move = 1 4.93385e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74345 | 0.74345 | 0.74345 | 0.0 | 88.02 Neigh | 0.020341 | 0.020341 | 0.020341 | 0.0 | 2.41 Comm | 0.015906 | 0.015906 | 0.015906 | 0.0 | 1.88 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.09 Other | | 0.06407 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2627 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17832 ave 17832 max 17832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17832 Ave neighs/atom = 153.724 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229009 -377.0991 -377.0991 2777.3997 2902.3219 1072.7551 4357.1221 -377.0991 0 229100 -377.35904 -377.35904 -219.67809 -91.133982 -308.35881 -259.54146 -377.35904 0 229200 -377.3663 -377.3663 0.23713608 -42.16712 21.42449 21.454038 -377.3663 0 229300 -377.3665 -377.3665 -3.6106722 -6.5405311 9.8727431 -14.164229 -377.3665 0 229400 -377.36651 -377.36651 0.11312827 0.31185795 -0.0088193084 0.036346152 -377.36651 0 229500 -377.36651 -377.36651 0.00023218448 0.00038888862 0.0001427973 0.00016486751 -377.36651 0 229520 -377.36651 -377.36651 0.00063711604 0.00022502033 0.00089607389 0.00079025391 -377.36651 0 Loop time of 0.644502 on 1 procs for 511 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 = -377.099096369 -377.366507073 -377.366507073 Force two-norm initial, final = 7.14795 1.57223e-06 Force max component initial, final = 5.61339 1.15922e-06 Final line search alpha, max atom move = 1 1.15922e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55363 | 0.55363 | 0.55363 | 0.0 | 85.90 Neigh | 0.036028 | 0.036028 | 0.036028 | 0.0 | 5.59 Comm | 0.013028 | 0.013028 | 0.013028 | 0.0 | 2.02 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.04116 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229520 -376.36924 -376.36924 2429.4162 1824.203 806.74333 4657.3022 -376.36924 0 229600 -376.64374 -376.64374 -94.132061 -176.57651 -212.11491 106.29524 -376.64374 0 229700 -376.65444 -376.65444 -20.930815 5.8320717 -32.518906 -36.105611 -376.65444 0 229800 -376.65496 -376.65496 2.6607293 1.4219915 2.1949228 4.3652734 -376.65496 0 229900 -376.65498 -376.65498 -0.15770506 -0.23827948 -0.40008947 0.16525378 -376.65498 0 230000 -376.65498 -376.65498 -0.10055669 -0.13413844 -0.014169346 -0.15336228 -376.65498 0 230100 -376.65498 -376.65498 -0.23836001 -0.15671275 -0.41779591 -0.14057137 -376.65498 0 230193 -376.65498 -376.65498 0.0085494274 0.024204094 0.006786792 -0.0053426034 -376.65498 0 Loop time of 0.813097 on 1 procs for 673 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.369238237 -376.654980569 -376.654980569 Force two-norm initial, final = 6.88799 5.8697e-05 Force max component initial, final = 6.03054 3.15766e-05 Final line search alpha, max atom move = 1 3.15766e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70528 | 0.70528 | 0.70528 | 0.0 | 86.74 Neigh | 0.037017 | 0.037017 | 0.037017 | 0.0 | 4.55 Comm | 0.016556 | 0.016556 | 0.016556 | 0.0 | 2.04 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.09 Other | | 0.05339 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230193 -375.84055 -375.84055 2047.7401 1214.1698 697.00614 4232.0444 -375.84055 0 230200 -375.97883 -375.97883 -81.520063 -16.062093 -225.83237 -2.6657285 -375.97883 0 230300 -376.04487 -376.04487 33.779724 4.4191659 5.5277089 91.392297 -376.04487 0 230400 -376.04792 -376.04792 6.2987203 6.0462204 0.4384646 12.411476 -376.04792 0 230500 -376.04806 -376.04806 0.19903024 0.40483666 -0.15305371 0.34530776 -376.04806 0 230600 -376.04806 -376.04806 0.1326963 0.2821574 0.10422757 0.011703913 -376.04806 0 230700 -376.04806 -376.04806 0.038564616 0.02178938 0.056651627 0.037252842 -376.04806 0 230800 -376.04806 -376.04806 0.0023306891 0.0012288245 -0.00024945233 0.0060126951 -376.04806 0 230900 -376.04806 -376.04806 6.9693244e-06 8.1457438e-05 -2.8364757e-05 -3.2184709e-05 -376.04806 0 230965 -376.04806 -376.04806 8.1538203e-09 -6.1815137e-08 7.1086363e-08 1.5190235e-08 -376.04806 0 Loop time of 0.929225 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.84055329 -376.048058546 -376.048058546 Force two-norm initial, final = 6.13043 4.67912e-09 Force max component initial, final = 5.50847 1.17886e-09 Final line search alpha, max atom move = 1 1.17886e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81929 | 0.81929 | 0.81929 | 0.0 | 88.17 Neigh | 0.024542 | 0.024542 | 0.024542 | 0.0 | 2.64 Comm | 0.018692 | 0.018692 | 0.018692 | 0.0 | 2.01 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.11 Other | | 0.06554 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230965 -375.44975 -375.44975 1595.5523 923.56381 566.03756 3297.0556 -375.44975 0 231000 -375.58807 -375.58807 -321.0065 -347.17195 -313.34582 -302.50174 -375.58807 0 231100 -375.60626 -375.60626 -37.11585 -20.356309 -34.300887 -56.690353 -375.60626 0 231200 -375.60889 -375.60889 -0.24284506 -0.65321488 -0.017289169 -0.058031137 -375.60889 0 231300 -375.6089 -375.6089 0.23740512 0.010557283 0.11883138 0.58282669 -375.6089 0 231400 -375.6089 -375.6089 -0.0036266753 -0.0058868631 -0.0025036769 -0.0024894859 -375.6089 0 231500 -375.6089 -375.6089 -1.4909545e-05 3.6281527e-05 -4.1683267e-05 -3.9326894e-05 -375.6089 0 231600 -375.6089 -375.6089 -1.1392286e-06 -9.0203945e-07 -5.1555641e-06 2.6399177e-06 -375.6089 0 231628 -375.6089 -375.6089 2.0444427e-07 8.1190302e-08 4.9047743e-07 4.1665082e-08 -375.6089 0 Loop time of 0.773529 on 1 procs for 663 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 = -375.449747901 -375.608895573 -375.608895573 Force two-norm initial, final = 4.8751 6.62276e-10 Force max component initial, final = 4.31153 6.44407e-10 Final line search alpha, max atom move = 1 6.44407e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68361 | 0.68361 | 0.68361 | 0.0 | 88.38 Neigh | 0.022042 | 0.022042 | 0.022042 | 0.0 | 2.85 Comm | 0.015743 | 0.015743 | 0.015743 | 0.0 | 2.04 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.10 Other | | 0.05123 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17900 ave 17900 max 17900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17900 Ave neighs/atom = 154.31 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231628 -375.24824 -375.24824 1210.7608 906.58852 436.80604 2288.8878 -375.24824 0 231700 -375.34814 -375.34814 238.00059 -39.978571 492.64919 261.33116 -375.34814 0 231800 -375.35532 -375.35532 7.2076788 2.8279423 11.418863 7.3762311 -375.35532 0 231900 -375.35579 -375.35579 -3.4445449 -12.297866 -0.09757296 2.061804 -375.35579 0 232000 -375.35586 -375.35586 -0.66073635 -0.73034838 0.056574664 -1.3084353 -375.35586 0 232100 -375.35586 -375.35586 -0.43335881 -0.14444583 -1.0138433 -0.14178727 -375.35586 0 232200 -375.35586 -375.35586 -0.32043295 -0.46701137 -0.059364797 -0.43492268 -375.35586 0 232300 -375.35586 -375.35586 -0.31844231 -0.61142932 -0.19243599 -0.15146162 -375.35586 0 232400 -375.35586 -375.35586 0.088023469 0.25673185 0.15553806 -0.1481995 -375.35586 0 232500 -375.35586 -375.35586 -0.00049551223 0.0017014089 -0.00068172127 -0.0025062244 -375.35586 0 232600 -375.35586 -375.35586 -3.3609838e-05 5.9512023e-06 -3.8997728e-05 -6.7782987e-05 -375.35586 0 232648 -375.35586 -375.35586 -2.1222438e-07 2.4229341e-06 2.1236906e-07 -3.2719763e-06 -375.35586 0 Loop time of 1.18657 on 1 procs for 1020 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 = -375.248244137 -375.35586222 -375.35586222 Force two-norm initial, final = 3.59422 6.53191e-09 Force max component initial, final = 3.00621 4.29968e-09 Final line search alpha, max atom move = 1 4.29968e-09 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0805 | 1.0805 | 1.0805 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022096 | 0.022096 | 0.022096 | 0.0 | 1.86 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.10 Other | | 0.08259 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17764 ave 17764 max 17764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17764 Ave neighs/atom = 153.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232648 -375.2068 -375.2068 545.63868 444.57186 323.3289 869.01527 -375.2068 0 232700 -375.29513 -375.29513 -42.729362 -91.87806 -31.421954 -4.8880727 -375.29513 0 232800 -375.308 -375.308 -1.7469463 -20.894325 -14.228934 29.88242 -375.308 0 232900 -375.30903 -375.30903 5.1456521 3.9299269 6.3406981 5.1663314 -375.30903 0 233000 -375.3091 -375.3091 -1.8118736 -3.4683272 0.25352888 -2.2208225 -375.3091 0 233100 -375.30911 -375.30911 -1.0126085 -1.4661916 -0.72063564 -0.85099823 -375.30911 0 233200 -375.30911 -375.30911 0.040253914 0.1038653 0.0059232297 0.010973218 -375.30911 0 233300 -375.30911 -375.30911 -0.0092933785 -0.036283983 -0.047640212 0.056044059 -375.30911 0 233400 -375.30911 -375.30911 -0.00043508222 -0.00023530082 -0.0010128691 -5.7076769e-05 -375.30911 0 233403 -375.30911 -375.30911 -0.00031440048 -0.000430385 -0.00030982095 -0.00020299549 -375.30911 0 Loop time of 0.880883 on 1 procs for 755 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 = -375.206799769 -375.309106165 -375.309106165 Force two-norm initial, final = 1.8565 7.53855e-07 Force max component initial, final = 1.14403 5.6605e-07 Final line search alpha, max atom move = 1 5.6605e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79902 | 0.79902 | 0.79902 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01691 | 0.01691 | 0.01691 | 0.0 | 1.92 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0046644 | 0.0046644 | 0.0046644 | 0.0 | 0.53 Other | | 0.06013 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233403 -375.34752 -375.34752 -671.64504 -783.02816 -58.716569 -1173.1904 -375.34752 0 233500 -375.42566 -375.42566 -31.34071 11.89725 -91.923255 -13.996126 -375.42566 0 233600 -375.42676 -375.42676 -24.703781 -8.0487908 -46.571219 -19.491335 -375.42676 0 233700 -375.42679 -375.42679 0.80382849 1.5480216 0.17590469 0.68755922 -375.42679 0 233800 -375.42679 -375.42679 -0.022293507 -0.032852203 -0.019972374 -0.014055945 -375.42679 0 233900 -375.42679 -375.42679 -0.00036363112 -0.00029075645 -0.00037784727 -0.00042228964 -375.42679 0 233960 -375.42679 -375.42679 -3.3572079e-06 -2.1043065e-06 -6.5141405e-06 -1.4531767e-06 -375.42679 0 Loop time of 0.641829 on 1 procs for 557 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 = -375.347518651 -375.426791446 -375.426791446 Force two-norm initial, final = 2.17375 1.56982e-08 Force max component initial, final = 1.54473 8.5526e-09 Final line search alpha, max atom move = 1 8.5526e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58138 | 0.58138 | 0.58138 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011967 | 0.011967 | 0.011967 | 0.0 | 1.86 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.11 Other | | 0.04766 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233960 -375.60043 -375.60043 -798.16519 -445.76383 -247.36648 -1701.3653 -375.60043 0 234000 -375.67704 -375.67704 -7.056112 -48.337219 -41.844169 69.013051 -375.67704 0 234100 -375.67984 -375.67984 5.3483967 -4.6801575 18.51816 2.2071872 -375.67984 0 234200 -375.67986 -375.67986 -0.72898002 0.1416331 -0.75508531 -1.5734878 -375.67986 0 234300 -375.67986 -375.67986 -0.27050126 -0.12300411 -0.25432094 -0.43417872 -375.67986 0 234400 -375.67986 -375.67986 0.00051286962 0.016979628 -0.010911076 -0.0045299438 -375.67986 0 234500 -375.67986 -375.67986 -0.00055503885 -0.00065083256 -0.00020917506 -0.00080510891 -375.67986 0 234600 -375.67986 -375.67986 5.4376964e-06 8.2983682e-05 -0.00011472549 4.8054895e-05 -375.67986 0 234700 -375.67986 -375.67986 2.6942906e-08 9.2840452e-08 -3.6181713e-07 3.498054e-07 -375.67986 0 234763 -375.67986 -375.67986 1.3363909e-08 1.5180469e-08 1.3907198e-08 1.100406e-08 -375.67986 0 Loop time of 0.922804 on 1 procs for 803 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 = -375.60043153 -375.67985781 -375.67985781 Force two-norm initial, final = 2.58998 3.27666e-11 Force max component initial, final = 2.23489 1.98971e-11 Final line search alpha, max atom move = 1 1.98971e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83556 | 0.83556 | 0.83556 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 2.26 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.09 Other | | 0.06533 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234763 -375.95842 -375.95842 -1205.6652 -770.2586 -441.05026 -2405.6868 -375.95842 0 234800 -376.07056 -376.07056 1.3147928 66.317565 35.300461 -97.673647 -376.07056 0 234900 -376.0764 -376.0764 -47.829112 -62.997657 -78.368959 -2.1207203 -376.0764 0 235000 -376.0766 -376.0766 -0.17880262 -0.88474422 -0.02424746 0.37258382 -376.0766 0 235100 -376.07662 -376.07662 -0.23542806 -0.10432366 -0.36657943 -0.2353811 -376.07662 0 235200 -376.07662 -376.07662 0.00089524486 -0.0046648592 0.015545454 -0.00819486 -376.07662 0 235300 -376.07662 -376.07662 -0.00039228637 -0.00031946929 -0.00051345736 -0.00034393245 -376.07662 0 235400 -376.07662 -376.07662 2.6742361e-07 1.833424e-06 -3.3884961e-06 2.357343e-06 -376.07662 0 235500 -376.07662 -376.07662 1.3482308e-07 1.9082582e-07 1.3836432e-07 7.5279112e-08 -376.07662 0 235600 -376.07662 -376.07662 2.8501514e-09 2.400458e-10 9.1663416e-09 -8.5593329e-10 -376.07662 0 235641 -376.07662 -376.07662 -1.980961e-10 1.3302439e-09 4.0012416e-10 -2.3246563e-09 -376.07662 0 Loop time of 0.99629 on 1 procs for 878 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 = -375.958423528 -376.076615512 -376.076615512 Force two-norm initial, final = 3.56858 4.73622e-12 Force max component initial, final = 3.15238 3.04543e-12 Final line search alpha, max atom move = 1 3.04543e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90761 | 0.90761 | 0.90761 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 1.87 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.10 Other | | 0.0689 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 153.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235641 -376.44024 -376.44024 -1597.9429 -1219.6975 -501.87202 -3072.2591 -376.44024 0 235700 -376.57997 -376.57997 62.704925 147.03921 -162.02188 203.09744 -376.57997 0 235800 -376.59512 -376.59512 -42.905154 -6.4139337 -39.036193 -83.265337 -376.59512 0 235900 -376.59697 -376.59697 0.041992504 -1.8788182 2.3204181 -0.31562236 -376.59697 0 236000 -376.59697 -376.59697 -0.47301291 -0.38447882 -0.68114015 -0.35341976 -376.59697 0 236100 -376.59697 -376.59697 0.0093723934 -0.01273957 0.028965247 0.011891503 -376.59697 0 236200 -376.59697 -376.59697 -0.0030305077 -0.0028094846 -0.0021362029 -0.0041458356 -376.59697 0 236252 -376.59697 -376.59697 6.2501648e-05 5.6853894e-05 0.00035816459 -0.00022751354 -376.59697 0 Loop time of 0.737394 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.440240377 -376.596966115 -376.596966115 Force two-norm initial, final = 4.51172 2.32125e-06 Force max component initial, final = 4.0121 4.65154e-07 Final line search alpha, max atom move = 1 4.65154e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64743 | 0.64743 | 0.64743 | 0.0 | 87.80 Neigh | 0.025045 | 0.025045 | 0.025045 | 0.0 | 3.40 Comm | 0.014314 | 0.014314 | 0.014314 | 0.0 | 1.94 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.10 Other | | 0.04978 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17860 ave 17860 max 17860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17860 Ave neighs/atom = 153.966 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236252 -377.00284 -377.00284 -1636.5034 -1418.1022 -548.96463 -2942.4432 -377.00284 0 236300 -377.1513 -377.1513 -266.98193 -626.6472 -76.441556 -97.857028 -377.1513 0 236400 -377.16174 -377.16174 -25.758735 -8.6977348 -51.692048 -16.886421 -377.16174 0 236500 -377.16229 -377.16229 -7.8722676 3.8944871 -25.371568 -2.1397219 -377.16229 0 236600 -377.16242 -377.16242 0.010228308 0.081564058 0.004898542 -0.055777676 -377.16242 0 236700 -377.16242 -377.16242 1.2362387e-05 4.1493906e-05 9.4291257e-06 -1.3835871e-05 -377.16242 0 236800 -377.16242 -377.16242 1.0888499e-07 1.0863565e-07 1.2777412e-07 9.0245193e-08 -377.16242 0 236858 -377.16242 -377.16242 1.1977208e-08 8.6519332e-09 8.5991975e-09 1.8680494e-08 -377.16242 0 Loop time of 0.710544 on 1 procs for 606 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 = -377.002844962 -377.162424357 -377.162424357 Force two-norm initial, final = 4.43565 3.1137e-11 Force max component initial, final = 3.82213 2.42543e-11 Final line search alpha, max atom move = 1 2.42543e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63259 | 0.63259 | 0.63259 | 0.0 | 89.03 Neigh | 0.016647 | 0.016647 | 0.016647 | 0.0 | 2.34 Comm | 0.013512 | 0.013512 | 0.013512 | 0.0 | 1.90 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.10 Other | | 0.04701 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236858 -377.52443 -377.52443 -1801.3298 -2094.2607 -730.00124 -2579.7274 -377.52443 0 236900 -377.67067 -377.67067 666.0851 569.31577 632.57917 796.36035 -377.67067 0 237000 -377.70146 -377.70146 -0.30687433 21.60029 -22.800649 0.27973639 -377.70146 0 237100 -377.7031 -377.7031 83.798975 26.669508 126.92223 97.805187 -377.7031 0 237200 -377.70334 -377.70334 4.4106134 8.6661664 4.1546369 0.41103681 -377.70334 0 237300 -377.70334 -377.70334 0.30689107 0.93007383 0.77937856 -0.78877919 -377.70334 0 237380 -377.70334 -377.70334 0.0086940352 -0.004116591 0.01171663 0.018482067 -377.70334 0 Loop time of 0.63536 on 1 procs for 522 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 = -377.524427304 -377.70334418 -377.70334418 Force two-norm initial, final = 4.49187 4.30534e-05 Force max component initial, final = 3.33462 2.38894e-05 Final line search alpha, max atom move = 1 2.38894e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55216 | 0.55216 | 0.55216 | 0.0 | 86.90 Neigh | 0.028841 | 0.028841 | 0.028841 | 0.0 | 4.54 Comm | 0.012632 | 0.012632 | 0.012632 | 0.0 | 1.99 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.10 Other | | 0.041 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17864 ave 17864 max 17864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17864 Ave neighs/atom = 154 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237380 -378.04124 -378.04124 -1961.6698 -2738.5925 -797.02988 -2349.3871 -378.04124 0 237400 -378.16215 -378.16215 485.90151 458.12805 478.84355 520.73294 -378.16215 0 237500 -380.73674 -380.73674 -191.16601 -459.83476 -844.35417 730.69091 -380.73674 0 237600 -380.89757 -380.89757 62.409713 17.159254 97.67061 72.399276 -380.89757 0 237700 -380.90434 -380.90434 7.5404247 -9.0975766 13.118235 18.600616 -380.90434 0 237800 -380.90436 -380.90436 -0.021566733 -0.018594824 -0.044365595 -0.0017397804 -380.90436 0 237900 -380.90436 -380.90436 -0.010030337 -0.02139838 0.01694748 -0.025640111 -380.90436 0 238000 -380.90436 -380.90436 -0.0018931422 -0.0011080359 -0.0020069751 -0.0025644156 -380.90436 0 238040 -380.90436 -380.90436 -0.00097593671 -0.00068914055 -0.0010448364 -0.0011938331 -380.90436 0 Loop time of 0.811965 on 1 procs for 660 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 = -378.041242915 -380.904362016 -380.904362016 Force two-norm initial, final = 4.79532 2.34226e-06 Force max component initial, final = 3.51639 1.54337e-06 Final line search alpha, max atom move = 1 1.54337e-06 Iterations, force evaluations = 660 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70603 | 0.70603 | 0.70603 | 0.0 | 86.95 Neigh | 0.035326 | 0.035326 | 0.035326 | 0.0 | 4.35 Comm | 0.017426 | 0.017426 | 0.017426 | 0.0 | 2.15 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.09 Other | | 0.05231 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18556 ave 18556 max 18556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18556 Ave neighs/atom = 159.966 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238040 -381.28485 -381.28485 -1880.9134 -3865.3098 -856.26915 -921.16128 -381.28485 0 238100 -381.40366 -381.40366 -14.824936 -5.3725264 -30.415794 -8.6864863 -381.40366 0 238200 -381.40555 -381.40555 15.474435 19.190093 17.146866 10.086347 -381.40555 0 238300 -381.40564 -381.40564 -0.71450518 -4.7752342 3.8445413 -1.2128227 -381.40564 0 238400 -381.40565 -381.40565 -0.29154156 -0.35979201 -0.1926186 -0.32221406 -381.40565 0 238500 -381.40565 -381.40565 -0.0022242253 -0.0026939056 0.0035765241 -0.0075552945 -381.40565 0 238600 -381.40565 -381.40565 -6.0401328e-05 -4.6402535e-05 8.2730456e-05 -0.00021753191 -381.40565 0 238700 -381.40565 -381.40565 -7.7639745e-07 -2.3315916e-07 9.0260739e-07 -2.9986406e-06 -381.40565 0 238800 -381.40565 -381.40565 -3.38757e-08 -3.8718966e-08 -2.9545656e-08 -3.3362477e-08 -381.40565 0 238844 -381.40565 -381.40565 -3.9489115e-09 1.7512587e-09 -6.7429704e-09 -6.8550228e-09 -381.40565 0 Loop time of 0.9489 on 1 procs for 804 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 = -381.284853118 -381.405646135 -381.405646135 Force two-norm initial, final = 5.16054 1.24239e-11 Force max component initial, final = 4.83436 8.51047e-12 Final line search alpha, max atom move = 1 8.51047e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86715 | 0.86715 | 0.86715 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017504 | 0.017504 | 0.017504 | 0.0 | 1.84 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.09 Other | | 0.06321 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18356 ave 18356 max 18356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18356 Ave neighs/atom = 158.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238844 -381.64592 -381.64592 -1575.1557 -2638.5831 -755.28688 -1331.597 -381.64592 0 238900 -381.71926 -381.71926 51.606371 42.001289 107.90147 4.9163536 -381.71926 0 239000 -381.72091 -381.72091 24.543518 10.640129 35.724021 27.266404 -381.72091 0 239100 -381.72101 -381.72101 1.8425499 1.2404943 -1.5938295 5.8809851 -381.72101 0 239200 -381.72101 -381.72101 -0.075692729 -0.39283333 0.6537594 -0.48800426 -381.72101 0 239300 -381.72101 -381.72101 9.6519687e-05 0.00055382339 -6.9887815e-05 -0.00019437652 -381.72101 0 239400 -381.72101 -381.72101 3.910027e-05 1.6333181e-05 0.0001144612 -1.3493573e-05 -381.72101 0 239500 -381.72101 -381.72101 -1.9115888e-05 -1.8331707e-05 -2.5861535e-05 -1.3154421e-05 -381.72101 0 239564 -381.72101 -381.72101 2.6421069e-08 6.1897753e-08 -1.5503547e-07 1.7240093e-07 -381.72101 0 Loop time of 0.84076 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.645920191 -381.721012821 -381.721012821 Force two-norm initial, final = 3.86716 3.75514e-10 Force max component initial, final = 3.28752 2.13656e-10 Final line search alpha, max atom move = 1 2.13656e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76754 | 0.76754 | 0.76754 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015321 | 0.015321 | 0.015321 | 0.0 | 1.82 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.10 Other | | 0.05697 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18348 ave 18348 max 18348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18348 Ave neighs/atom = 158.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239564 -381.87469 -381.87469 -943.18553 -970.51876 -475.03743 -1384.0004 -381.87469 0 239600 -381.93307 -381.93307 -9.8417658 -62.997368 99.635308 -66.163237 -381.93307 0 239700 -381.93559 -381.93559 -35.785062 -0.84783849 -45.95207 -60.555277 -381.93559 0 239800 -381.93588 -381.93588 1.0338159 4.5679983 -3.4625186 1.9959679 -381.93588 0 239900 -381.9359 -381.9359 -0.24155655 -0.3879548 0.014496951 -0.3512118 -381.9359 0 240000 -381.9359 -381.9359 -0.00018618635 -0.00016733355 -0.00024340886 -0.00014781664 -381.9359 0 240100 -381.9359 -381.9359 -2.4876221e-08 -4.6912524e-08 -4.5281723e-08 1.7565584e-08 -381.9359 0 240160 -381.9359 -381.9359 8.1334475e-09 5.3875391e-09 6.3858993e-09 1.2626904e-08 -381.9359 0 Loop time of 0.720487 on 1 procs for 596 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 = -381.874688122 -381.93590163 -381.93590163 Force two-norm initial, final = 2.27852 1.96294e-11 Force max component initial, final = 1.71872 1.56546e-11 Final line search alpha, max atom move = 1 1.56546e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65892 | 0.65892 | 0.65892 | 0.0 | 91.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012846 | 0.012846 | 0.012846 | 0.0 | 1.78 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.10 Other | | 0.04791 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18376 ave 18376 max 18376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18376 Ave neighs/atom = 158.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240160 -381.97824 -381.97824 -131.07623 971.1009 -153.97378 -1210.3558 -381.97824 0 240200 -382.0342 -382.0342 36.574628 -96.360684 -91.014254 297.09882 -382.0342 0 240300 -382.03876 -382.03876 10.384721 -19.939286 70.555687 -19.462238 -382.03876 0 240400 -382.03883 -382.03883 9.4023637 7.5897801 12.647336 7.9699744 -382.03883 0 240500 -382.03883 -382.03883 -0.19605094 -0.070152087 -0.011215043 -0.50678568 -382.03883 0 240600 -382.03883 -382.03883 0.00073641192 -0.0003876405 -0.001685539 0.0042824152 -382.03883 0 240698 -382.03883 -382.03883 8.3574234e-08 3.5267374e-07 -2.050386e-08 -8.1447177e-08 -382.03883 0 Loop time of 0.648049 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.978236693 -382.0388299 -382.0388299 Force two-norm initial, final = 2.01846 3.5146e-09 Force max component initial, final = 1.50009 9.74787e-10 Final line search alpha, max atom move = 1 9.74787e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59074 | 0.59074 | 0.59074 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011837 | 0.011837 | 0.011837 | 0.0 | 1.83 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.04477 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18448 ave 18448 max 18448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18448 Ave neighs/atom = 159.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240698 -381.80235 -381.80235 685.0503 3182.3056 206.90865 -1334.0634 -381.80235 0 240700 -381.82035 -381.82035 -93.774069 -187.91895 -37.678568 -55.724692 -381.82035 0 240800 -381.93879 -381.93879 69.315948 159.03022 -7.1109776 56.028607 -381.93879 0 240900 -381.94302 -381.94302 -0.53545806 2.6065325 9.437866 -13.650773 -381.94302 0 241000 -381.94324 -381.94324 0.17599285 -0.033405501 -0.34961049 0.91099453 -381.94324 0 241100 -381.94325 -381.94325 -2.4190394 -5.6016151 -1.3446359 -0.31086716 -381.94325 0 241200 -381.94325 -381.94325 -0.20430247 -0.38308745 -0.47569877 0.2458788 -381.94325 0 241300 -381.94325 -381.94325 -0.11075466 -0.03071758 -0.20463771 -0.096908699 -381.94325 0 241400 -381.94325 -381.94325 -0.10835796 -0.15166834 -0.12315074 -0.050254799 -381.94325 0 241500 -381.94325 -381.94325 -0.0010563089 -0.00079241528 0.0043605677 -0.006737079 -381.94325 0 241600 -381.94325 -381.94325 8.4807679e-05 0.00072432321 -0.00036374969 -0.00010615049 -381.94325 0 241700 -381.94325 -381.94325 -3.8492499e-06 3.4198729e-05 1.8946197e-05 -6.4692676e-05 -381.94325 0 241800 -381.94325 -381.94325 5.77698e-07 -4.4082753e-08 7.7637197e-07 1.0008048e-06 -381.94325 0 241882 -381.94325 -381.94325 1.8835345e-09 3.0913863e-09 2.0211147e-10 2.3571057e-09 -381.94325 0 Loop time of 1.44238 on 1 procs for 1184 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 = -381.802353155 -381.943251971 -381.943251971 Force two-norm initial, final = 4.31271 9.82743e-12 Force max component initial, final = 3.94053 3.77203e-12 Final line search alpha, max atom move = 1 3.77203e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3162 | 1.3162 | 1.3162 | 0.0 | 91.26 Neigh | 0.0027699 | 0.0027699 | 0.0027699 | 0.0 | 0.19 Comm | 0.026019 | 0.026019 | 0.026019 | 0.0 | 1.80 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.02 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.09 Other | | 0.0957 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18772 ave 18772 max 18772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18772 Ave neighs/atom = 161.828 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241882 -381.42568 -381.42568 821.07567 4363.0795 195.67177 -2095.5243 -381.42568 0 241900 -382.16312 -382.16312 -931.17439 -1676.5066 -969.6222 -147.3944 -382.16312 0 242000 -382.52524 -382.52524 -155.29204 -12.160074 -261.19949 -192.51655 -382.52524 0 242100 -382.5378 -382.5378 -1.9438306 7.9792034 -8.2698741 -5.5408212 -382.5378 0 242200 -382.53782 -382.53782 0.6734901 -0.23529267 1.3055604 0.95020253 -382.53782 0 242300 -382.53782 -382.53782 -0.0034318634 -0.004945401 -0.0046360276 -0.00071416161 -382.53782 0 242400 -382.53782 -382.53782 -2.0475811e-06 1.5208041e-05 2.2711016e-05 -4.40618e-05 -382.53782 0 242479 -382.53782 -382.53782 -3.4410567e-07 -3.192716e-07 -5.3763079e-07 -1.7541462e-07 -382.53782 0 Loop time of 0.759356 on 1 procs for 597 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 = -381.425683196 -382.537819145 -382.537819145 Force two-norm initial, final = 6.08993 9.32422e-10 Force max component initial, final = 5.38836 6.57864e-10 Final line search alpha, max atom move = 1 6.57864e-10 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67597 | 0.67597 | 0.67597 | 0.0 | 89.02 Neigh | 0.020025 | 0.020025 | 0.020025 | 0.0 | 2.64 Comm | 0.013696 | 0.013696 | 0.013696 | 0.0 | 1.80 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.09 Other | | 0.04886 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19184 ave 19184 max 19184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19184 Ave neighs/atom = 165.379 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242479 -382.48518 -382.48518 -679.34681 -1351.8718 -212.8022 -473.36644 -382.48518 0 242500 -382.91504 -382.91504 -114.78581 -128.96317 -260.12612 44.731847 -382.91504 0 242600 -382.94338 -382.94338 -28.098139 -165.28324 -110.96541 191.95423 -382.94338 0 242700 -382.94523 -382.94523 -21.074525 -35.530418 -19.357423 -8.335735 -382.94523 0 242800 -382.94537 -382.94537 -1.51434 -3.2143985 -0.96043932 -0.36818216 -382.94537 0 242900 -382.94537 -382.94537 -0.00092893718 -0.013541965 0.0085464715 0.0022086815 -382.94537 0 243000 -382.94537 -382.94537 -4.2287621e-05 0.00090765341 5.4885772e-05 -0.001089402 -382.94537 0 243022 -382.94537 -382.94537 -0.00031222391 -0.00024580553 -0.00057150672 -0.00011935948 -382.94537 0 Loop time of 0.709821 on 1 procs for 543 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.485182452 -382.94536907 -382.94536907 Force two-norm initial, final = 2.60055 8.14105e-07 Force max component initial, final = 1.65498 6.96798e-07 Final line search alpha, max atom move = 1 6.96798e-07 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61592 | 0.61592 | 0.61592 | 0.0 | 86.77 Neigh | 0.035051 | 0.035051 | 0.035051 | 0.0 | 4.94 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 1.90 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.10 Other | | 0.04454 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19112 ave 19112 max 19112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19112 Ave neighs/atom = 164.759 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243022 -382.29078 -382.29078 1135.2419 68.487156 548.25282 2788.9857 -382.29078 0 243100 -382.75076 -382.75076 302.50059 547.74489 622.58403 -262.82714 -382.75076 0 243200 -382.75552 -382.75552 50.603599 29.935893 109.98879 11.886113 -382.75552 0 243300 -382.75625 -382.75625 -11.368169 -14.714653 -15.672706 -3.7171463 -382.75625 0 243400 -382.75625 -382.75625 -0.27669153 -0.16248766 -0.28011998 -0.38746694 -382.75625 0 243500 -382.75625 -382.75625 -0.0053602612 -0.014635026 0.0057282171 -0.007173975 -382.75625 0 243528 -382.75625 -382.75625 -0.0029812008 -0.011544525 0.0041015828 -0.0015006608 -382.75625 0 Loop time of 0.62885 on 1 procs for 506 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.290784743 -382.756254675 -382.756254675 Force two-norm initial, final = 3.90778 1.59297e-05 Force max component initial, final = 3.39964 1.42199e-05 Final line search alpha, max atom move = 1 1.42199e-05 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55379 | 0.55379 | 0.55379 | 0.0 | 88.06 Neigh | 0.021701 | 0.021701 | 0.021701 | 0.0 | 3.45 Comm | 0.012004 | 0.012004 | 0.012004 | 0.0 | 1.91 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.09 Other | | 0.04069 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18952 ave 18952 max 18952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18952 Ave neighs/atom = 163.379 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243528 -381.6895 -381.6895 2726.7267 1314.1328 1007.2458 5858.8015 -381.6895 0 243600 -382.15785 -382.15785 47.343508 10.371209 48.939352 82.719964 -382.15785 0 243700 -382.16028 -382.16028 -89.047918 -21.819319 -171.45601 -73.868425 -382.16028 0 243800 -382.16049 -382.16049 0.14585346 -0.36074968 -1.2092083 2.0075184 -382.16049 0 243900 -382.16049 -382.16049 0.042995793 0.022490957 0.028473495 0.078022926 -382.16049 0 243981 -382.16049 -382.16049 0.0034180412 -0.0053132922 0.01151133 0.0040560863 -382.16049 0 Loop time of 0.580697 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.689498152 -382.160491584 -382.160491584 Force two-norm initial, final = 7.68043 1.65353e-05 Force max component initial, final = 7.14089 1.40948e-05 Final line search alpha, max atom move = 1 1.40948e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49186 | 0.49186 | 0.49186 | 0.0 | 84.70 Neigh | 0.039738 | 0.039738 | 0.039738 | 0.0 | 6.84 Comm | 0.011588 | 0.011588 | 0.011588 | 0.0 | 2.00 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.09 Other | | 0.03691 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18592 Ave neighs/atom = 160.276 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243981 -381.03741 -381.03741 3129.8415 1863.1029 1090.1495 6436.2721 -381.03741 0 244000 -381.3451 -381.3451 1245.4176 1067.6645 1247.1772 1421.4111 -381.3451 0 244100 -381.38713 -381.38713 -56.46331 -26.98321 -60.739319 -81.667402 -381.38713 0 244200 -381.38774 -381.38774 1.7938931 5.3305296 2.4397669 -2.3886171 -381.38774 0 244300 -381.38779 -381.38779 -3.4457795 5.7880873 -9.5902612 -6.5351647 -381.38779 0 244400 -381.38779 -381.38779 -0.0019731875 0.0038052666 0.034016841 -0.04374167 -381.38779 0 244500 -381.38779 -381.38779 -0.0010923257 2.7814471e-05 -0.0022460601 -0.0010587313 -381.38779 0 244600 -381.38779 -381.38779 5.2999973e-07 6.6125587e-06 -1.0013691e-05 4.9911314e-06 -381.38779 0 244667 -381.38779 -381.38779 -6.3551735e-09 2.4367552e-07 -5.3376792e-07 2.7102688e-07 -381.38779 0 Loop time of 0.836784 on 1 procs for 686 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 = -381.037409477 -381.387789783 -381.387789783 Force two-norm initial, final = 8.54599 1.5439e-09 Force max component initial, final = 7.874 6.5652e-10 Final line search alpha, max atom move = 1 6.5652e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73107 | 0.73107 | 0.73107 | 0.0 | 87.37 Neigh | 0.033657 | 0.033657 | 0.033657 | 0.0 | 4.02 Comm | 0.016429 | 0.016429 | 0.016429 | 0.0 | 1.96 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.09 Other | | 0.05471 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18260 ave 18260 max 18260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18260 Ave neighs/atom = 157.414 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244667 -380.13035 -380.13035 4217.0083 4741.7784 1398.64 6510.6065 -380.13035 0 244700 -380.36447 -380.36447 -63.4002 -35.213672 -71.880317 -83.10661 -380.36447 0 244800 -380.40145 -380.40145 -167.24458 -217.94265 -304.83887 21.047781 -380.40145 0 244900 -380.41158 -380.41158 3.7997349 -13.753513 25.364457 -0.2117389 -380.41158 0 245000 -380.41318 -380.41318 7.6299616 20.307813 22.216343 -19.634271 -380.41318 0 245100 -380.4132 -380.4132 0.23089008 0.1178399 0.29925911 0.27557122 -380.4132 0 245192 -380.4132 -380.4132 -0.0080335089 -0.00013626062 -0.018253515 -0.0057107516 -380.4132 0 Loop time of 0.67065 on 1 procs for 525 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 = -380.130354371 -380.413196023 -380.413196023 Force two-norm initial, final = 10.2184 2.51444e-05 Force max component initial, final = 8.00308 2.26814e-05 Final line search alpha, max atom move = 1 2.26814e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56921 | 0.56921 | 0.56921 | 0.0 | 84.87 Neigh | 0.040431 | 0.040431 | 0.040431 | 0.0 | 6.03 Comm | 0.01329 | 0.01329 | 0.01329 | 0.0 | 1.98 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.09 Other | | 0.04704 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18136 ave 18136 max 18136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18136 Ave neighs/atom = 156.345 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245192 -378.77481 -378.77481 5197.4497 8716.4009 1829.1792 5046.769 -378.77481 0 245200 -378.9284 -378.9284 325.40577 683.59012 134.34641 158.28077 -378.9284 0 245300 -378.98103 -378.98103 25.300394 122.0883 -48.314039 2.1269198 -378.98103 0 245400 -378.98212 -378.98212 0.98025951 6.8603892 -0.46153049 -3.4580802 -378.98212 0 245500 -378.98225 -378.98225 -0.68281169 -0.92218895 -0.83638899 -0.28985712 -378.98225 0 245600 -378.98225 -378.98225 -0.075953751 -0.06246715 -0.070092366 -0.095301737 -378.98225 0 245700 -378.98225 -378.98225 0.0098806715 0.006033116 0.019422341 0.0041865579 -378.98225 0 245800 -378.98225 -378.98225 0.012067199 0.00069047756 0.017058889 0.018452229 -378.98225 0 245860 -378.98225 -378.98225 0.0037529893 0.00450778 0.0046928472 0.0020583408 -378.98225 0 Loop time of 0.801758 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.774806932 -378.98224723 -378.98224723 Force two-norm initial, final = 12.7703 1.00464e-05 Force max component initial, final = 10.817 5.88846e-06 Final line search alpha, max atom move = 1 5.88846e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72635 | 0.72635 | 0.72635 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01465 | 0.01465 | 0.01465 | 0.0 | 1.83 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.09 Other | | 0.05985 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18316 ave 18316 max 18316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18316 Ave neighs/atom = 157.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245860 -376.58162 -376.58162 6265.4901 12017.894 2520.7364 4257.8397 -376.58162 0 245900 -378.0179 -378.0179 1445.4624 516.70485 2542.7459 1276.9364 -378.0179 0 246000 -378.24622 -378.24622 -434.08836 -798.19359 471.37009 -975.44159 -378.24622 0 246100 -378.26087 -378.26087 -22.735226 -6.1483249 0.50987466 -62.567227 -378.26087 0 246200 -378.2639 -378.2639 -8.8711152 -9.0818528 -4.1173795 -13.414113 -378.2639 0 246300 -378.26398 -378.26398 1.5953492 -0.49088028 2.7787059 2.498222 -378.26398 0 246400 -378.26398 -378.26398 0.39447781 1.0745255 0.27480575 -0.16589777 -378.26398 0 246500 -378.26398 -378.26398 0.27568354 -0.5340989 1.4524839 -0.091334366 -378.26398 0 246600 -378.26399 -378.26399 2.7944067 -1.8760929 4.7944551 5.464858 -378.26399 0 246700 -378.26399 -378.26399 -0.045670529 -0.12482521 0.1123776 -0.12456397 -378.26399 0 246800 -378.26399 -378.26399 -0.32759406 -0.32277626 -0.34812869 -0.31187724 -378.26399 0 246900 -378.26399 -378.26399 -0.41871825 -0.33751026 -0.58736961 -0.33127488 -378.26399 0 247000 -378.26399 -378.26399 -0.11030274 -0.12210211 -0.25717633 0.048370219 -378.26399 0 247100 -378.26399 -378.26399 -0.0034866745 -0.0064509124 -0.0049454269 0.00093631579 -378.26399 0 247200 -378.26399 -378.26399 -0.01356201 -0.010291778 -0.0054325648 -0.024961687 -378.26399 0 247300 -378.26399 -378.26399 4.1898205e-05 2.7802895e-05 7.0197494e-05 2.7694228e-05 -378.26399 0 247400 -378.26399 -378.26399 4.7978928e-09 5.4954365e-08 -1.9794416e-07 1.5738348e-07 -378.26399 0 247482 -378.26399 -378.26399 3.3340181e-09 2.7187846e-09 4.3383385e-09 2.9449312e-09 -378.26399 0 Loop time of 1.96083 on 1 procs for 1622 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 = -376.581617697 -378.263986273 -378.263986273 Force two-norm initial, final = 16.3279 8.31971e-12 Force max component initial, final = 15.0521 5.50592e-12 Final line search alpha, max atom move = 1 5.50592e-12 Iterations, force evaluations = 1622 3242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7561 | 1.7561 | 1.7561 | 0.0 | 89.56 Neigh | 0.035883 | 0.035883 | 0.035883 | 0.0 | 1.83 Comm | 0.036969 | 0.036969 | 0.036969 | 0.0 | 1.89 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.02 Modify | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 0.10 Other | | 0.1297 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18208 ave 18208 max 18208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18208 Ave neighs/atom = 156.966 Neighbor list builds = 71 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247482 -376.93076 -376.93076 3789.01 6186.7542 1383.5214 3796.7543 -376.93076 0 247500 -377.30623 -377.30623 -78.116019 -284.58674 -206.75385 256.99253 -377.30623 0 247600 -377.44108 -377.44108 -125.79611 -199.76791 -194.10249 16.482085 -377.44108 0 247700 -377.44981 -377.44981 -0.24798879 0.28637638 27.009484 -28.039827 -377.44981 0 247800 -377.45023 -377.45023 1.4430556 0.90241333 0.0070378319 3.4197158 -377.45023 0 247900 -377.45026 -377.45026 -0.91107391 -1.621297 -0.31266381 -0.79926097 -377.45026 0 248000 -377.45026 -377.45026 0.016167455 -0.041809884 0.024588968 0.065723281 -377.45026 0 248100 -377.45026 -377.45026 -1.6548849e-05 -1.3034261e-05 -1.6267301e-05 -2.0344985e-05 -377.45026 0 248200 -377.45026 -377.45026 5.1304753e-08 1.3048154e-07 2.7494547e-08 -4.0618275e-09 -377.45026 0 248252 -377.45026 -377.45026 -4.2030117e-09 -2.0898455e-08 -3.2963819e-09 1.1585802e-08 -377.45026 0 Loop time of 0.943062 on 1 procs for 770 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 = -376.930755575 -377.450256241 -377.450256241 Force two-norm initial, final = 9.66301 3.18188e-11 Force max component initial, final = 7.86709 2.68639e-11 Final line search alpha, max atom move = 1 2.68639e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81994 | 0.81994 | 0.81994 | 0.0 | 86.94 Neigh | 0.041201 | 0.041201 | 0.041201 | 0.0 | 4.37 Comm | 0.019079 | 0.019079 | 0.019079 | 0.0 | 2.02 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.10 Other | | 0.06178 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2613 ave 2613 max 2613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248252 -376.40664 -376.40664 3208.0165 3921.1931 1493.9556 4208.9009 -376.40664 0 248300 -376.75834 -376.75834 712.72449 1167.7716 489.10336 481.29852 -376.75834 0 248400 -376.79355 -376.79355 -52.514181 -3.8064811 -110.57726 -43.158799 -376.79355 0 248500 -376.79685 -376.79685 25.75807 19.038826 7.0130878 51.222297 -376.79685 0 248600 -376.79689 -376.79689 -1.3482315 -1.3317985 -0.81567351 -1.8972226 -376.79689 0 248700 -376.79689 -376.79689 0.0026824181 -0.0023942009 -0.0013935212 0.011834976 -376.79689 0 248800 -376.79689 -376.79689 0.00089840209 0.00092635216 0.00080641287 0.00096244126 -376.79689 0 248900 -376.79689 -376.79689 3.4384761e-05 3.9936463e-05 3.0403049e-05 3.2814771e-05 -376.79689 0 249000 -376.79689 -376.79689 3.4160165e-09 -5.3962999e-07 1.3137163e-07 4.1850641e-07 -376.79689 0 249078 -376.79689 -376.79689 2.1195216e-10 -4.5440393e-09 -1.1828288e-10 5.2981787e-09 -376.79689 0 Loop time of 1.00882 on 1 procs for 826 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 = -376.406642515 -376.796892099 -376.796892099 Force two-norm initial, final = 7.94413 9.80918e-12 Force max component initial, final = 5.39686 6.78223e-12 Final line search alpha, max atom move = 1 6.78223e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87838 | 0.87838 | 0.87838 | 0.0 | 87.07 Neigh | 0.042219 | 0.042219 | 0.042219 | 0.0 | 4.19 Comm | 0.020929 | 0.020929 | 0.020929 | 0.0 | 2.07 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.09 Other | | 0.06619 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18044 ave 18044 max 18044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18044 Ave neighs/atom = 155.552 Neighbor list builds = 86 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249078 -375.96718 -375.96718 2032.5413 1758.3113 779.65089 3559.6617 -375.96718 0 249100 -376.17352 -376.17352 427.70532 516.66389 570.85319 195.59889 -376.17352 0 249200 -376.19233 -376.19233 -34.434315 1.8057111 -48.727808 -56.380848 -376.19233 0 249300 -376.19364 -376.19364 -44.888363 29.71824 -42.161343 -122.22199 -376.19364 0 249400 -376.19397 -376.19397 -1.2289801 -1.3664605 -1.7860129 -0.53446672 -376.19397 0 249500 -376.19397 -376.19397 -0.16500634 -0.047586031 -0.20760909 -0.23982391 -376.19397 0 249600 -376.19397 -376.19397 -0.00035626255 -0.00048888099 -0.00036831798 -0.00021158869 -376.19397 0 249644 -376.19397 -376.19397 -8.0216042e-07 -1.2936336e-06 7.3841028e-06 -8.4969504e-06 -376.19397 0 Loop time of 0.667971 on 1 procs for 566 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.967177913 -376.193966088 -376.193966088 Force two-norm initial, final = 5.62963 1.81886e-08 Force max component initial, final = 4.59576 1.09666e-08 Final line search alpha, max atom move = 1 1.09666e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60929 | 0.60929 | 0.60929 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012126 | 0.012126 | 0.012126 | 0.0 | 1.82 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.11 Other | | 0.0457 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17856 ave 17856 max 17856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17856 Ave neighs/atom = 153.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249644 -375.48159 -375.48159 1735.5444 1203.9548 618.09978 3384.5786 -375.48159 0 249700 -375.68871 -375.68871 54.206737 22.505395 60.179456 79.935359 -375.68871 0 249800 -375.69309 -375.69309 8.7108905 6.2034346 2.2251719 17.704065 -375.69309 0 249900 -375.69422 -375.69422 -10.043515 -5.4691003 -11.976883 -12.684562 -375.69422 0 250000 -375.69424 -375.69424 1.834536 -0.10527416 3.1968445 2.4120376 -375.69424 0 250100 -375.69424 -375.69424 0.06770458 0.11125376 0.21938645 -0.12752647 -375.69424 0 250200 -375.69424 -375.69424 0.041875529 0.10759039 0.034826405 -0.016790206 -375.69424 0 250300 -375.69424 -375.69424 0.014839916 0.015981831 0.020732216 0.007805701 -375.69424 0 250381 -375.69424 -375.69424 -0.00014576197 -1.5156493e-05 -0.00021260166 -0.00020952776 -375.69424 0 Loop time of 0.857081 on 1 procs for 737 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 = -375.481589702 -375.694236923 -375.694236923 Force two-norm initial, final = 5.19131 6.38344e-07 Force max component initial, final = 4.38473 2.76296e-07 Final line search alpha, max atom move = 1 2.76296e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77868 | 0.77868 | 0.77868 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016647 | 0.016647 | 0.016647 | 0.0 | 1.94 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.10 Other | | 0.06074 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17844 ave 17844 max 17844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17844 Ave neighs/atom = 153.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250381 -375.18361 -375.18361 1459.3153 1010.8562 528.1592 2838.9305 -375.18361 0 250400 -375.34496 -375.34496 -174.68223 -146.1107 -239.70751 -138.22848 -375.34496 0 250500 -375.36614 -375.36614 -70.147757 -156.22203 -88.126605 33.905366 -375.36614 0 250600 -375.36872 -375.36872 -7.1323112 -11.203949 -6.0524455 -4.1405396 -375.36872 0 250700 -375.36873 -375.36873 0.15591934 -0.39277178 0.37801402 0.4825158 -375.36873 0 250800 -375.36873 -375.36873 0.00043267554 -4.0544803e-05 0.00022196866 0.0011166028 -375.36873 0 250900 -375.36873 -375.36873 -2.4083936e-05 -5.0099188e-05 5.8770241e-05 -8.0922861e-05 -375.36873 0 250963 -375.36873 -375.36873 7.9471044e-07 7.1862229e-07 -2.2512294e-06 3.9167385e-06 -375.36873 0 Loop time of 0.682646 on 1 procs for 582 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 = -375.183606072 -375.368734705 -375.368734705 Force two-norm initial, final = 4.45205 6.25356e-09 Force max component initial, final = 3.69 5.09572e-09 Final line search alpha, max atom move = 1 5.09572e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62071 | 0.62071 | 0.62071 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012583 | 0.012583 | 0.012583 | 0.0 | 1.84 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.11 Other | | 0.0485 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17844 ave 17844 max 17844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17844 Ave neighs/atom = 153.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250963 -375.10137 -375.10137 1160.4733 1164.1036 326.89231 1990.424 -375.10137 0 251000 -375.21978 -375.21978 100.86447 -29.476814 -130.80086 462.87108 -375.21978 0 251100 -375.23032 -375.23032 -224.95381 -233.18107 -391.35013 -50.330226 -375.23032 0 251200 -375.23093 -375.23093 1.4019185 -14.168589 -1.8380931 20.212437 -375.23093 0 251300 -375.23096 -375.23096 -0.60090617 -0.53008327 -0.60116177 -0.67147346 -375.23096 0 251400 -375.23096 -375.23096 0.16438378 0.32288916 0.079100282 0.091161905 -375.23096 0 251473 -375.23096 -375.23096 -3.4588641e-05 -2.6518035e-05 -0.00043163743 0.00035438954 -375.23096 0 Loop time of 0.600534 on 1 procs for 510 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 = -375.101365823 -375.230959916 -375.230959916 Force two-norm initial, final = 3.45828 1.43221e-06 Force max component initial, final = 2.59641 5.64855e-07 Final line search alpha, max atom move = 1 5.64855e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5464 | 0.5464 | 0.5464 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011144 | 0.011144 | 0.011144 | 0.0 | 1.86 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.10 Other | | 0.04227 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17816 ave 17816 max 17816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17816 Ave neighs/atom = 153.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251473 -375.13282 -375.13282 373.71582 273.73751 154.262 693.14796 -375.13282 0 251500 -375.24038 -375.24038 -74.530217 -23.932892 -174.83271 -24.825049 -375.24038 0 251600 -375.28557 -375.28557 7.8674662 86.42778 -231.96466 169.13928 -375.28557 0 251700 -375.28849 -375.28849 -30.343151 3.913644 -31.043296 -63.899801 -375.28849 0 251800 -375.28862 -375.28862 14.055224 11.434105 16.94736 13.784207 -375.28862 0 251900 -375.28864 -375.28864 0.64089783 1.2519435 -0.44051537 1.1112654 -375.28864 0 252000 -375.28864 -375.28864 0.36085542 0.28754953 0.69289185 0.10212487 -375.28864 0 252100 -375.28864 -375.28864 0.19148789 0.1810234 0.15302826 0.24041201 -375.28864 0 252200 -375.28864 -375.28864 0.087696469 0.073093613 0.1181605 0.071835292 -375.28864 0 252300 -375.28864 -375.28864 8.2880866e-06 -0.00021917283 -5.991314e-05 0.00030395022 -375.28864 0 252400 -375.28864 -375.28864 4.9957617e-10 -1.1363416e-07 2.2324578e-08 9.280831e-08 -375.28864 0 252500 -375.28864 -375.28864 3.0248813e-09 1.4072318e-09 4.5548929e-09 3.1125193e-09 -375.28864 0 252512 -375.28864 -375.28864 -7.7209857e-09 -1.1426649e-08 -6.8390784e-09 -4.8972293e-09 -375.28864 0 Loop time of 1.19699 on 1 procs for 1039 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 = -375.132819662 -375.288638703 -375.288638703 Force two-norm initial, final = 1.7173 1.94508e-11 Force max component initial, final = 0.906885 1.49535e-11 Final line search alpha, max atom move = 1 1.49535e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022258 | 0.022258 | 0.022258 | 0.0 | 1.86 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.10 Other | | 0.08581 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252512 -375.3194 -375.3194 -151.77269 -78.027955 -5.6026047 -371.6875 -375.3194 0 252600 -375.4383 -375.4383 159.24433 44.487599 227.09707 206.1483 -375.4383 0 252700 -375.44108 -375.44108 -16.075992 -35.000059 -22.317699 9.0897815 -375.44108 0 252800 -375.44136 -375.44136 -6.1573206 -5.8788574 -3.2651045 -9.328 -375.44136 0 252900 -375.44137 -375.44137 0.14932116 0.18665773 -0.37952892 0.64083467 -375.44137 0 253000 -375.44137 -375.44137 0.13265568 0.10432349 0.19552814 0.098115398 -375.44137 0 253036 -375.44137 -375.44137 0.016883656 0.016621508 0.018983821 0.01504564 -375.44137 0 Loop time of 0.626954 on 1 procs for 524 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 = -375.319398764 -375.441373475 -375.441373475 Force two-norm initial, final = 1.21666 3.99353e-05 Force max component initial, final = 0.486805 2.48207e-05 Final line search alpha, max atom move = 1 2.48207e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57185 | 0.57185 | 0.57185 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011603 | 0.011603 | 0.011603 | 0.0 | 1.85 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.10 Other | | 0.04279 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253036 -375.49176 -375.49176 -98.337205 -14.458694 -86.625979 -193.92694 -375.49176 0 253100 -375.60809 -375.60809 -49.050623 -54.854939 -104.90747 12.610539 -375.60809 0 253200 -375.61052 -375.61052 5.6074366 9.6598339 -4.1975734 11.360049 -375.61052 0 253300 -375.6106 -375.6106 0.14338276 -2.7921736 3.0165845 0.20573733 -375.6106 0 253400 -375.61061 -375.61061 -1.1395049 -0.88959335 -1.4471476 -1.0817736 -375.61061 0 253500 -375.61061 -375.61061 -0.12450213 -0.17807801 -0.34427297 0.14884459 -375.61061 0 253600 -375.61061 -375.61061 -0.11098671 -0.13698768 0.029935572 -0.22590802 -375.61061 0 253700 -375.61061 -375.61061 -0.06184624 -0.18982055 -0.019483377 0.023765206 -375.61061 0 253800 -375.61061 -375.61061 -0.0001332673 0.0030087336 -0.0026721338 -0.00073640167 -375.61061 0 253900 -375.61061 -375.61061 -4.2487177e-05 -4.7568346e-05 -4.9792482e-05 -3.0100702e-05 -375.61061 0 254000 -375.61061 -375.61061 -2.0729321e-09 -1.1747101e-08 5.1211025e-09 4.072022e-10 -375.61061 0 254028 -375.61061 -375.61061 -5.0913435e-09 -3.9247762e-09 1.4029224e-08 -2.5378478e-08 -375.61061 0 Loop time of 1.15862 on 1 procs for 992 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 = -375.491757725 -375.610608898 -375.610608898 Force two-norm initial, final = 1.20724 5.05522e-11 Force max component initial, final = 0.473504 3.31964e-11 Final line search alpha, max atom move = 1 3.31964e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0561 | 1.0561 | 1.0561 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 1.87 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.10 Other | | 0.0796 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17788 ave 17788 max 17788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17788 Ave neighs/atom = 153.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254028 -375.64336 -375.64336 -267.54239 -237.86474 -227.22642 -337.53602 -375.64336 0 254100 -375.75844 -375.75844 -45.315242 2.5389526 -76.393884 -62.090795 -375.75844 0 254200 -375.76066 -375.76066 15.446258 30.403513 0.67582388 15.259437 -375.76066 0 254300 -375.76136 -375.76136 2.3235668 0.11155824 3.3014136 3.5577286 -375.76136 0 254400 -375.76136 -375.76136 -0.029906454 -0.03661098 -0.18702515 0.13391677 -375.76136 0 254500 -375.76136 -375.76136 -0.0024511806 0.00010434376 -0.0049263951 -0.0025314905 -375.76136 0 254565 -375.76136 -375.76136 1.6261773e-05 6.7989909e-05 -1.1852667e-05 -7.3519234e-06 -375.76136 0 Loop time of 0.624459 on 1 procs for 537 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 = -375.643357665 -375.761356533 -375.761356533 Force two-norm initial, final = 1.44229 1.94684e-07 Force max component initial, final = 0.534952 8.89511e-08 Final line search alpha, max atom move = 1 8.89511e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5677 | 0.5677 | 0.5677 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0128 | 0.0128 | 0.0128 | 0.0 | 2.05 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.11 Other | | 0.04314 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254565 -375.81073 -375.81073 -444.6731 -686.15146 -311.03278 -336.83506 -375.81073 0 254600 -375.92265 -375.92265 -72.600949 -102.62778 -48.220109 -66.954954 -375.92265 0 254700 -375.92444 -375.92444 -2.3750383 1.6383371 -10.119172 1.3557195 -375.92444 0 254800 -375.9246 -375.9246 0.26059105 0.49989414 0.64617732 -0.36429832 -375.9246 0 254900 -375.9246 -375.9246 0.15188274 0.066393451 0.22456166 0.16469311 -375.9246 0 255000 -375.9246 -375.9246 0.0050211351 0.0054508344 0.0050006297 0.0046119412 -375.9246 0 255100 -375.9246 -375.9246 5.5720703e-08 -4.301676e-07 3.7201467e-07 2.2531504e-07 -375.9246 0 255200 -375.9246 -375.9246 -5.8386714e-09 6.4107911e-09 -1.1033105e-08 -1.2893701e-08 -375.9246 0 255217 -375.9246 -375.9246 -1.2009916e-08 -9.3849657e-09 -1.3398106e-08 -1.3246678e-08 -375.9246 0 Loop time of 0.764443 on 1 procs for 652 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 = -375.810734512 -375.924599035 -375.924599035 Force two-norm initial, final = 1.78849 2.97984e-11 Force max component initial, final = 0.896459 1.74778e-11 Final line search alpha, max atom move = 1 1.74778e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6956 | 0.6956 | 0.6956 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015408 | 0.015408 | 0.015408 | 0.0 | 2.02 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.10 Other | | 0.05256 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17816 ave 17816 max 17816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17816 Ave neighs/atom = 153.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255217 -375.97845 -375.97845 -437.65462 -886.38502 -186.76426 -239.81458 -375.97845 0 255300 -376.08135 -376.08135 0.67598116 -19.22434 37.841052 -16.588769 -376.08135 0 255400 -376.08162 -376.08162 -4.7352512 -5.0715045 -7.2339642 -1.900285 -376.08162 0 255500 -376.08163 -376.08163 0.94746124 1.9749533 1.0643746 -0.19694424 -376.08163 0 255599 -376.08163 -376.08163 -0.0085935242 -0.011532191 0.01512371 -0.029372091 -376.08163 0 Loop time of 0.427696 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.978449039 -376.081631262 -376.081631262 Force two-norm initial, final = 1.8528 5.22254e-05 Force max component initial, final = 1.15645 3.82251e-05 Final line search alpha, max atom move = 1 3.82251e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38828 | 0.38828 | 0.38828 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091023 | 0.0091023 | 0.0091023 | 0.0 | 2.13 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.11 Other | | 0.02979 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255599 -376.11288 -376.11288 -363.21069 -530.95327 -289.07686 -269.60194 -376.11288 0 255600 -376.11446 -376.11446 869.95831 674.68925 1044.9307 890.25498 -376.11446 0 255700 -376.19879 -376.19879 -1.4848925 2.4578623 -3.410396 -3.5021438 -376.19879 0 255800 -376.19892 -376.19892 -1.4674429 -2.0228661 0.35141119 -2.7308738 -376.19892 0 255900 -376.19893 -376.19893 0.29851374 0.14868026 0.33774952 0.40911142 -376.19893 0 256000 -376.19893 -376.19893 -0.025256327 -0.026741692 0.02857452 -0.07760181 -376.19893 0 256059 -376.19893 -376.19893 0.03033261 0.061377071 0.023857214 0.0057635438 -376.19893 0 Loop time of 0.541189 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.112880235 -376.198927986 -376.198927986 Force two-norm initial, final = 1.54403 8.80747e-05 Force max component initial, final = 0.691701 7.99687e-05 Final line search alpha, max atom move = 1 7.99687e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49167 | 0.49167 | 0.49167 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010205 | 0.010205 | 0.010205 | 0.0 | 1.89 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.11 Other | | 0.03863 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256059 -376.19365 -376.19365 -952.41889 -1521.5398 -600.83101 -734.88581 -376.19365 0 256100 -376.271 -376.271 -71.641748 -4.363399 -89.746504 -120.81534 -376.271 0 256200 -376.27636 -376.27636 -24.473648 -2.9367473 6.0622316 -76.546428 -376.27636 0 256300 -376.27735 -376.27735 -3.6394443 -4.2706186 -3.5020071 -3.1457073 -376.27735 0 256400 -376.27735 -376.27735 0.010223196 0.0029938187 0.026361743 0.0013140267 -376.27735 0 256486 -376.27735 -376.27735 8.1743678e-06 2.7208693e-05 -0.00018240187 0.00017971629 -376.27735 0 Loop time of 0.486594 on 1 procs for 427 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 = -376.193653315 -376.277353288 -376.277353288 Force two-norm initial, final = 2.59266 5.18018e-07 Force max component initial, final = 1.97971 2.36547e-07 Final line search alpha, max atom move = 1 2.36547e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44307 | 0.44307 | 0.44307 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009299 | 0.009299 | 0.009299 | 0.0 | 1.91 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.10 Other | | 0.03366 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17788 ave 17788 max 17788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17788 Ave neighs/atom = 153.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256486 -376.32186 -376.32186 -629.6971 225.20285 -970.19666 -1144.0975 -376.32186 0 256500 -376.34903 -376.34903 -269.24619 -312.04509 -318.4003 -177.29319 -376.34903 0 256600 -376.35535 -376.35535 -15.211979 9.7155128 -46.139675 -9.2117758 -376.35535 0 256700 -376.35561 -376.35561 -3.9572372 -7.695936 -1.8646108 -2.3111649 -376.35561 0 256800 -376.35563 -376.35563 -0.1754931 0.16354026 -0.26912306 -0.4208965 -376.35563 0 256900 -376.35563 -376.35563 -0.00019565871 0.00011367511 -0.0017402989 0.0010396476 -376.35563 0 257000 -376.35563 -376.35563 -4.8192353e-06 1.6828845e-06 -4.595169e-05 2.98111e-05 -376.35563 0 257100 -376.35563 -376.35563 -4.9507415e-07 -4.3811761e-07 -6.1388411e-07 -4.3322073e-07 -376.35563 0 257200 -376.35563 -376.35563 3.055038e-10 1.8762131e-09 3.1270826e-09 -4.0867843e-09 -376.35563 0 257225 -376.35563 -376.35563 -1.8218172e-09 7.565486e-10 -1.1738212e-09 -5.0481789e-09 -376.35563 0 Loop time of 0.846672 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 = -376.321862628 -376.355633305 -376.355633305 Force two-norm initial, final = 2.10468 7.16705e-12 Force max component initial, final = 1.48352 6.55223e-12 Final line search alpha, max atom move = 1 6.55223e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77244 | 0.77244 | 0.77244 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015472 | 0.015472 | 0.015472 | 0.0 | 1.83 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.10 Other | | 0.0578 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257225 -376.46594 -376.46594 -728.15224 -684.11655 -394.08113 -1106.259 -376.46594 0 257300 -376.54368 -376.54368 -64.48372 -131.10333 -31.5 -30.847832 -376.54368 0 257400 -376.54863 -376.54863 17.359276 48.154163 -11.781672 15.705338 -376.54863 0 257500 -376.54882 -376.54882 7.5162471 11.386954 6.0251191 5.1366681 -376.54882 0 257600 -376.54883 -376.54883 0.75102599 0.26297412 1.0448582 0.94524566 -376.54883 0 257700 -376.54883 -376.54883 0.078461542 0.058458452 0.077504027 0.099422147 -376.54883 0 257800 -376.54883 -376.54883 0.03608608 0.058756064 0.034684297 0.014817878 -376.54883 0 257862 -376.54883 -376.54883 0.0064598985 -0.0055209056 -0.00031180461 0.025212406 -376.54883 0 Loop time of 0.755797 on 1 procs for 637 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 = -376.465939087 -376.548830504 -376.548830504 Force two-norm initial, final = 2.05744 4.46811e-05 Force max component initial, final = 1.43286 3.25829e-05 Final line search alpha, max atom move = 1 3.25829e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69134 | 0.69134 | 0.69134 | 0.0 | 91.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013303 | 0.013303 | 0.013303 | 0.0 | 1.76 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.10 Other | | 0.05031 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17824 ave 17824 max 17824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17824 Ave neighs/atom = 153.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257862 -376.75591 -376.75591 -1345.1961 -1254.3944 -623.44978 -2157.7442 -376.75591 0 257900 -376.86029 -376.86029 -255.18599 -628.31531 -290.57688 153.33421 -376.86029 0 258000 -376.87898 -376.87898 -14.412664 -20.913638 -20.83516 -1.489194 -376.87898 0 258100 -376.88199 -376.88199 11.089328 -14.86307 78.62564 -30.494585 -376.88199 0 258200 -376.88218 -376.88218 6.6229828 0.63284943 8.0475096 11.18859 -376.88218 0 258300 -376.88219 -376.88219 2.4834332 2.110063 2.9268727 2.4133638 -376.88219 0 258400 -376.88219 -376.88219 0.0042673581 -0.0015684746 0.025201339 -0.01083079 -376.88219 0 258500 -376.88219 -376.88219 -0.0029600863 -0.0019694884 -0.0035329348 -0.0033778357 -376.88219 0 258600 -376.88219 -376.88219 -3.3900276e-05 7.8467984e-06 -0.00020391054 9.4362916e-05 -376.88219 0 258700 -376.88219 -376.88219 6.4287194e-08 4.6700426e-08 7.5907418e-08 7.0253737e-08 -376.88219 0 258732 -376.88219 -376.88219 -2.9917197e-08 -1.9680286e-08 -4.1944195e-08 -2.812711e-08 -376.88219 0 Loop time of 1.01834 on 1 procs for 870 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 = -376.755912457 -376.88218934 -376.88218934 Force two-norm initial, final = 3.51197 7.1362e-11 Force max component initial, final = 2.78624 5.38795e-11 Final line search alpha, max atom move = 1 5.38795e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92336 | 0.92336 | 0.92336 | 0.0 | 90.67 Neigh | 0.0047116 | 0.0047116 | 0.0047116 | 0.0 | 0.46 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 1.91 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.10 Other | | 0.06964 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18260 ave 18260 max 18260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18260 Ave neighs/atom = 157.414 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258732 -377.21717 -377.21717 -1585.3134 -1100.6472 -756.26019 -2899.0327 -377.21717 0 258800 -377.36813 -377.36813 -23.707303 64.550639 10.516726 -146.18927 -377.36813 0 258900 -377.38067 -377.38067 -6.9339466 13.04889 -2.4812969 -31.369433 -377.38067 0 259000 -377.3814 -377.3814 4.1738932 -2.9343623 5.401879 10.054163 -377.3814 0 259100 -377.38149 -377.38149 0.31447827 1.3739377 0.058113704 -0.48861658 -377.38149 0 259200 -377.3815 -377.3815 0.3077841 0.56696515 0.55281527 -0.19642811 -377.3815 0 259300 -377.3815 -377.3815 0.020094633 0.042522207 0.026256292 -0.0084946006 -377.3815 0 259400 -377.3815 -377.3815 0.0024671169 0.0056343928 0.0013022042 0.00046475376 -377.3815 0 259500 -377.3815 -377.3815 -2.9696616e-05 -4.6170371e-05 2.9314875e-05 -7.2234352e-05 -377.3815 0 259547 -377.3815 -377.3815 -4.342035e-09 -1.8569521e-10 6.2072911e-08 -7.4913321e-08 -377.3815 0 Loop time of 1.0004 on 1 procs for 815 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.217170299 -377.381496832 -377.381496832 Force two-norm initial, final = 4.26885 1.28726e-10 Force max component initial, final = 3.72434 9.6348e-11 Final line search alpha, max atom move = 1 9.6348e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87808 | 0.87808 | 0.87808 | 0.0 | 87.77 Neigh | 0.032336 | 0.032336 | 0.032336 | 0.0 | 3.23 Comm | 0.02116 | 0.02116 | 0.02116 | 0.0 | 2.12 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.10 Other | | 0.06769 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17908 ave 17908 max 17908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17908 Ave neighs/atom = 154.379 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259547 -377.82076 -377.82076 -1917.3395 -1194.3568 -1023.0776 -3534.5842 -377.82076 0 259600 -378.02124 -378.02124 -118.78357 -319.06182 -169.11503 131.82614 -378.02124 0 259700 -378.10146 -378.10146 72.400111 89.316344 -14.416842 142.30083 -378.10146 0 259800 -378.10972 -378.10972 -40.407644 -54.992964 -10.168731 -56.061238 -378.10972 0 259900 -378.11105 -378.11105 4.7359022 5.862751 8.713587 -0.36863134 -378.11105 0 260000 -378.11106 -378.11106 0.0046321315 -0.18336895 -0.12177348 0.31903882 -378.11106 0 260100 -378.11106 -378.11106 -0.011441345 -0.012888772 0.037053563 -0.058488825 -378.11106 0 260200 -378.11106 -378.11106 -0.010551238 -0.051336701 0.0083068417 0.011376146 -378.11106 0 260300 -378.11106 -378.11106 -0.00022276829 -0.0030622715 0.00074683585 0.0016471307 -378.11106 0 260352 -378.11106 -378.11106 4.8007364e-05 7.7362777e-05 -1.4076044e-06 6.8066921e-05 -378.11106 0 Loop time of 0.976183 on 1 procs for 805 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 = -377.820761224 -378.111061317 -378.111061317 Force two-norm initial, final = 5.09981 1.62167e-07 Force max component initial, final = 4.51638 9.68898e-08 Final line search alpha, max atom move = 1 9.68898e-08 Iterations, force evaluations = 805 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88011 | 0.88011 | 0.88011 | 0.0 | 90.16 Neigh | 0.011424 | 0.011424 | 0.011424 | 0.0 | 1.17 Comm | 0.017761 | 0.017761 | 0.017761 | 0.0 | 1.82 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.09 Other | | 0.06584 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18520 ave 18520 max 18520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18520 Ave neighs/atom = 159.655 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260352 -378.83554 -378.83554 -2720.8976 -2878.0448 -1089.6462 -4195.0018 -378.83554 0 260400 -379.25347 -379.25347 711.6757 -152.51787 672.34204 1615.2029 -379.25347 0 260500 -379.34627 -379.34627 91.615627 69.703507 179.77733 25.366043 -379.34627 0 260600 -379.3624 -379.3624 3.9697069 10.436236 -1.9295615 3.4024462 -379.3624 0 260700 -379.36241 -379.36241 -1.1472874 -2.6627821 1.6370125 -2.4160926 -379.36241 0 260800 -379.36242 -379.36242 -0.10496871 -0.25369146 0.057462553 -0.11867724 -379.36242 0 260818 -379.36242 -379.36242 -0.0014558161 0.00010448209 -0.002149599 -0.0023223313 -379.36242 0 Loop time of 0.55633 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.835544834 -379.362415476 -379.362415476 Force two-norm initial, final = 6.78108 9.67087e-06 Force max component initial, final = 5.30721 3.17686e-06 Final line search alpha, max atom move = 1 3.17686e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49508 | 0.49508 | 0.49508 | 0.0 | 88.99 Neigh | 0.010441 | 0.010441 | 0.010441 | 0.0 | 1.88 Comm | 0.010386 | 0.010386 | 0.010386 | 0.0 | 1.87 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.11 Other | | 0.03973 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18588 ave 18588 max 18588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18588 Ave neighs/atom = 160.241 Neighbor list builds = 20 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260818 -380.24019 -380.24019 -2962.3338 -4170.4417 -1246.6409 -3469.9189 -380.24019 0 260900 -382.75196 -382.75196 -161.28494 -698.79729 679.70058 -464.75809 -382.75196 0 261000 -383.25464 -383.25464 -806.24548 -1035.3126 -399.44347 -983.98042 -383.25464 0 261100 -383.29344 -383.29344 -1.7036879 -3.3417035 -13.82946 12.0601 -383.29344 0 261200 -383.29822 -383.29822 -1.7374564 0.35225989 -6.2923888 0.72775982 -383.29822 0 261300 -383.29827 -383.29827 -0.1117282 -0.029038261 0.23593351 -0.54207986 -383.29827 0 261400 -383.29827 -383.29827 -0.0024186058 -0.013912352 0.0014843902 0.005172145 -383.29827 0 261500 -383.29827 -383.29827 0.0034978969 0.0012802755 0.005466008 0.0037474073 -383.29827 0 261600 -383.29827 -383.29827 -6.6503934e-08 -5.7265071e-08 -6.9055497e-08 -7.3191233e-08 -383.29827 0 261689 -383.29827 -383.29827 1.1691211e-08 1.3131314e-08 1.6970663e-08 4.9716553e-09 -383.29827 0 Loop time of 1.09559 on 1 procs for 871 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 = -380.240188036 -383.298269897 -383.298269897 Force two-norm initial, final = 7.14295 2.87898e-11 Force max component initial, final = 5.22264 2.0656e-11 Final line search alpha, max atom move = 1 2.0656e-11 Iterations, force evaluations = 871 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95738 | 0.95738 | 0.95738 | 0.0 | 87.39 Neigh | 0.04809 | 0.04809 | 0.04809 | 0.0 | 4.39 Comm | 0.020536 | 0.020536 | 0.020536 | 0.0 | 1.87 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.09 Other | | 0.06845 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18492 ave 18492 max 18492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18492 Ave neighs/atom = 159.414 Neighbor list builds = 90 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261689 -383.35654 -383.35654 -744.65264 -1186.0316 -81.999115 -965.92722 -383.35654 0 261700 -383.69087 -383.69087 798.18 1292.6414 555.91434 545.9843 -383.69087 0 261800 -383.7232 -383.7232 17.561663 6.6971582 -5.2709026 51.258734 -383.7232 0 261900 -383.72359 -383.72359 6.911103 10.68911 6.0237579 4.0204415 -383.72359 0 262000 -383.7236 -383.7236 -1.3990896 -1.1101341 -2.7560074 -0.33112715 -383.7236 0 262100 -383.7236 -383.7236 0.0057709192 0.019696001 0.010376166 -0.012759409 -383.7236 0 262200 -383.7236 -383.7236 0.0017978757 0.0066585179 0.0018768421 -0.0031417327 -383.7236 0 262265 -383.7236 -383.7236 -0.00028397625 0.00010282441 -0.00064867674 -0.00030607643 -383.7236 0 Loop time of 0.711069 on 1 procs for 576 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 = -383.356537638 -383.723599305 -383.723599305 Force two-norm initial, final = 2.54353 1.33966e-06 Force max component initial, final = 1.44562 7.88277e-07 Final line search alpha, max atom move = 1 7.88277e-07 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65223 | 0.65223 | 0.65223 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012401 | 0.012401 | 0.012401 | 0.0 | 1.74 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.09 Other | | 0.04565 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18892 ave 18892 max 18892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18892 Ave neighs/atom = 162.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262265 -383.11598 -383.11598 1591.8347 1164.3502 1361.3796 2249.7743 -383.11598 0 262300 -383.4617 -383.4617 -202.99774 -302.3665 -247.35652 -59.270207 -383.4617 0 262400 -383.47744 -383.47744 73.407423 155.11662 0.12072127 64.984923 -383.47744 0 262500 -383.47775 -383.47775 3.5085738 2.1459434 5.2049386 3.1748392 -383.47775 0 262600 -383.47776 -383.47776 -0.10019903 -0.19731205 -0.067212816 -0.036072222 -383.47776 0 262700 -383.47776 -383.47776 0.026888083 0.024286053 0.031555212 0.024822985 -383.47776 0 262800 -383.47776 -383.47776 -3.5320002e-06 -9.8450455e-06 -4.7679662e-06 4.017011e-06 -383.47776 0 262900 -383.47776 -383.47776 4.6183751e-09 5.4144733e-08 2.8302493e-07 -3.2331454e-07 -383.47776 0 262992 -383.47776 -383.47776 4.5466953e-10 4.9860493e-09 -2.5443438e-09 -1.0776969e-09 -383.47776 0 Loop time of 0.923736 on 1 procs for 727 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 = -383.115979102 -383.47775903 -383.47775903 Force two-norm initial, final = 3.86512 1.20562e-11 Force max component initial, final = 2.73276 6.10143e-12 Final line search alpha, max atom move = 1 6.10143e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81967 | 0.81967 | 0.81967 | 0.0 | 88.73 Neigh | 0.026664 | 0.026664 | 0.026664 | 0.0 | 2.89 Comm | 0.017081 | 0.017081 | 0.017081 | 0.0 | 1.85 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.10 Other | | 0.05932 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19160 ave 19160 max 19160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19160 Ave neighs/atom = 165.172 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262992 -382.34313 -382.34313 3163.4816 2133.3143 2143.1301 5214.0004 -382.34313 0 263000 -382.66478 -382.66478 2295.7587 979.71892 2802.4974 3105.0597 -382.66478 0 263100 -382.76592 -382.76592 -6.7080481 -4.2606778 -14.592155 -1.2713117 -382.76592 0 263200 -382.76619 -382.76619 -1.4381904 -2.9453662 -5.9801203 4.6109155 -382.76619 0 263300 -382.7662 -382.7662 -1.966848 -1.7692592 -2.4302135 -1.7010713 -382.7662 0 263400 -382.7662 -382.7662 0.66343253 0.3200418 0.78809943 0.88215637 -382.7662 0 263500 -382.7662 -382.7662 -0.20348415 -0.0019572349 -0.3813077 -0.22718753 -382.7662 0 263600 -382.7662 -382.7662 0.036365263 -0.10800794 0.13556706 0.08153667 -382.7662 0 263700 -382.7662 -382.7662 0.14025323 0.10464873 0.19427727 0.1218337 -382.7662 0 263800 -382.7662 -382.7662 -0.0016113935 0.00061697829 0.00049005057 -0.0059412095 -382.7662 0 263900 -382.7662 -382.7662 -5.8174329e-07 -5.4686908e-06 -2.8246282e-06 6.5480892e-06 -382.7662 0 263926 -382.7662 -382.7662 -8.4362756e-07 -1.9229088e-06 7.7995507e-08 -6.8596935e-07 -382.7662 0 Loop time of 1.12174 on 1 procs for 934 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 = -382.3431308 -382.766198792 -382.766198792 Force two-norm initial, final = 7.57721 2.57032e-09 Force max component initial, final = 6.33714 2.36555e-09 Final line search alpha, max atom move = 1 2.36555e-09 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0249 | 1.0249 | 1.0249 | 0.0 | 91.37 Neigh | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.06 Comm | 0.020137 | 0.020137 | 0.020137 | 0.0 | 1.80 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.10 Other | | 0.07478 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18628 ave 18628 max 18628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18628 Ave neighs/atom = 160.586 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263926 -381.45449 -381.45449 3749.8351 2789.2305 2054.0696 6406.2052 -381.45449 0 264000 -381.85315 -381.85315 20.183593 -19.892838 53.180392 27.263224 -381.85315 0 264100 -381.8564 -381.8564 44.244782 14.653251 37.173191 80.907903 -381.8564 0 264200 -381.85671 -381.85671 -8.320694 0.12245582 -5.923203 -19.161335 -381.85671 0 264300 -381.85675 -381.85675 -0.3220573 -1.9538634 1.47176 -0.48406853 -381.85675 0 264400 -381.85675 -381.85675 -0.063747788 -0.22128588 -0.12485712 0.15489964 -381.85675 0 264500 -381.85675 -381.85675 0.0019624881 0.0017932387 0.0011527956 0.00294143 -381.85675 0 264600 -381.85675 -381.85675 -1.4018126e-06 -3.8678124e-07 6.5160736e-07 -4.470264e-06 -381.85675 0 264700 -381.85675 -381.85675 1.3517439e-08 5.914495e-08 -6.355093e-08 4.4958297e-08 -381.85675 0 264785 -381.85675 -381.85675 5.5384459e-09 7.6441483e-09 -2.5160986e-09 1.1487288e-08 -381.85675 0 Loop time of 1.08342 on 1 procs for 859 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 = -381.454488878 -381.856751063 -381.856751063 Force two-norm initial, final = 9.14053 1.76539e-11 Force max component initial, final = 7.81194 1.39309e-11 Final line search alpha, max atom move = 1 1.39309e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95432 | 0.95432 | 0.95432 | 0.0 | 88.08 Neigh | 0.0356 | 0.0356 | 0.0356 | 0.0 | 3.29 Comm | 0.02069 | 0.02069 | 0.02069 | 0.0 | 1.91 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.09 Other | | 0.07164 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18836 ave 18836 max 18836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18836 Ave neighs/atom = 162.379 Neighbor list builds = 66 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264785 -380.45087 -380.45087 4728.1695 5930.9084 2080.0542 6173.5459 -380.45087 0 264800 -380.6996 -380.6996 -390.17613 -683.33238 -242.91983 -244.27617 -380.6996 0 264900 -380.73703 -380.73703 -3.9576914 -31.755468 17.000641 2.8817527 -380.73703 0 265000 -380.73792 -380.73792 11.590747 32.872696 -5.6047965 7.5043427 -380.73792 0 265100 -380.73807 -380.73807 -0.043227223 -0.027362712 -1.9600155 1.8576965 -380.73807 0 265200 -380.73808 -380.73808 0.0012081544 -0.0044330171 0.018338569 -0.010281088 -380.73808 0 265300 -380.73808 -380.73808 -9.7282611e-05 -0.0080753921 0.005821092 0.0019624523 -380.73808 0 265355 -380.73808 -380.73808 -0.0029191472 -0.0039014835 -0.0028469686 -0.0020089895 -380.73808 0 Loop time of 0.686165 on 1 procs for 570 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 = -380.450870386 -380.738075264 -380.738075264 Force two-norm initial, final = 10.98 6.56518e-06 Force max component initial, final = 7.56888 4.79265e-06 Final line search alpha, max atom move = 1 4.79265e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62581 | 0.62581 | 0.62581 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012449 | 0.012449 | 0.012449 | 0.0 | 1.81 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.10 Other | | 0.04711 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18620 ave 18620 max 18620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18620 Ave neighs/atom = 160.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265355 -378.87696 -378.87696 6015.4285 10408.916 2161.5099 5475.8592 -378.87696 0 265400 -379.13655 -379.13655 1702.277 1690.725 1347.5119 2068.594 -379.13655 0 265500 -379.15744 -379.15744 231.94659 -2.8108121 143.89212 554.75847 -379.15744 0 265600 -379.15973 -379.15973 -0.59984075 2.2025112 3.0901606 -7.0921941 -379.15973 0 265700 -379.15982 -379.15982 0.60846027 -0.38832319 0.09757389 2.1161301 -379.15982 0 265800 -379.15982 -379.15982 -0.24903793 -0.072871006 -0.36918795 -0.30505483 -379.15982 0 265900 -379.15982 -379.15982 -0.13653414 -0.2150365 -0.052094104 -0.1424718 -379.15982 0 266000 -379.15982 -379.15982 -0.010060597 0.0066215808 0.02840158 -0.065204952 -379.15982 0 266100 -379.15982 -379.15982 -1.1842763e-05 0.00020480609 -3.4732079e-05 -0.00020560231 -379.15982 0 266200 -379.15982 -379.15982 -2.0836177e-06 -1.3484956e-06 -4.7115431e-06 -1.9081434e-07 -379.15982 0 266300 -379.15982 -379.15982 -3.5487635e-08 -4.0536987e-08 -3.4761478e-08 -3.116444e-08 -379.15982 0 266377 -379.15982 -379.15982 1.0464068e-09 2.9179304e-09 -2.8319602e-10 5.0448593e-10 -379.15982 0 Loop time of 1.21239 on 1 procs for 1022 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 = -378.876956952 -379.159821414 -379.159821414 Force two-norm initial, final = 14.8571 6.23288e-12 Force max component initial, final = 12.8558 3.5991e-12 Final line search alpha, max atom move = 1 3.5991e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022184 | 0.022184 | 0.022184 | 0.0 | 1.83 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.10 Other | | 0.08509 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 159.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266377 -376.44815 -376.44815 6450.6766 13401.324 1826.3073 4124.3984 -376.44815 0 266400 -377.19424 -377.19424 2112.1743 -180.84757 6064.9328 452.43776 -377.19424 0 266500 -378.19846 -378.19846 37.244646 -782.37625 280.25154 613.85865 -378.19846 0 266600 -378.23987 -378.23987 -26.502087 93.669117 325.08863 -498.26401 -378.23987 0 266700 -378.24231 -378.24231 -51.631516 -95.331361 -13.561736 -46.001452 -378.24231 0 266800 -378.24272 -378.24272 -0.37146905 -1.8696888 0.47797459 0.27730703 -378.24272 0 266900 -378.24272 -378.24272 0.063522812 0.45312387 -0.48552581 0.22297038 -378.24272 0 267000 -378.24272 -378.24272 -0.008337915 -0.02832705 -0.014632644 0.017945949 -378.24272 0 267100 -378.24272 -378.24272 -0.00010547765 -0.0002639028 0.00016290443 -0.00021543458 -378.24272 0 267200 -378.24272 -378.24272 -1.1082291e-07 5.6160856e-07 -1.3497377e-06 4.556604e-07 -378.24272 0 267265 -378.24272 -378.24272 2.8570197e-08 2.7101936e-08 -1.0328975e-08 6.8937631e-08 -378.24272 0 Loop time of 1.11252 on 1 procs for 888 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 = -376.448145516 -378.242722173 -378.242722173 Force two-norm initial, final = 17.7161 1.0058e-10 Force max component initial, final = 16.7516 8.55857e-11 Final line search alpha, max atom move = 1 8.55857e-11 Iterations, force evaluations = 888 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97812 | 0.97812 | 0.97812 | 0.0 | 87.92 Neigh | 0.041363 | 0.041363 | 0.041363 | 0.0 | 3.72 Comm | 0.021466 | 0.021466 | 0.021466 | 0.0 | 1.93 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.09 Other | | 0.07039 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18320 ave 18320 max 18320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18320 Ave neighs/atom = 157.931 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267265 -376.83859 -376.83859 3873.1195 6506.2013 962.30294 4150.8544 -376.83859 0 267300 -377.33063 -377.33063 224.01625 228.97686 264.57715 178.49473 -377.33063 0 267400 -377.41513 -377.41513 216.21017 170.14499 511.6109 -33.125391 -377.41513 0 267500 -377.42688 -377.42688 13.218987 12.443076 32.94658 -5.7326945 -377.42688 0 267600 -377.427 -377.427 -0.46739477 -2.3943159 -5.0533155 6.0454471 -377.427 0 267700 -377.42701 -377.42701 0.055509164 0.050337924 0.086710245 0.029479323 -377.42701 0 267800 -377.42701 -377.42701 0.00089206144 -0.00035468677 0.0020529128 0.00097795829 -377.42701 0 267900 -377.42701 -377.42701 1.5848693e-05 -1.1723444e-05 9.2167808e-06 5.0052741e-05 -377.42701 0 268000 -377.42701 -377.42701 1.4578327e-07 4.6408821e-07 -1.0974773e-06 1.0707389e-06 -377.42701 0 268100 -377.42701 -377.42701 8.3450055e-09 4.3269569e-09 8.2122265e-09 1.2495833e-08 -377.42701 0 268105 -377.42701 -377.42701 -5.985227e-10 3.22085e-09 -3.2116549e-09 -1.8047632e-09 -377.42701 0 Loop time of 0.99136 on 1 procs for 840 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 = -376.83858544 -377.427010215 -377.427010215 Force two-norm initial, final = 10.1797 7.25746e-12 Force max component initial, final = 8.26944 4.14827e-12 Final line search alpha, max atom move = 1 4.14827e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90291 | 0.90291 | 0.90291 | 0.0 | 91.08 Neigh | 0.0019646 | 0.0019646 | 0.0019646 | 0.0 | 0.20 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 1.89 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.10 Other | | 0.06659 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2597 ave 2597 max 2597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17816 ave 17816 max 17816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17816 Ave neighs/atom = 153.586 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268105 -376.37545 -376.37545 2761.9161 3305.2634 859.8371 4120.6479 -376.37545 0 268200 -376.75302 -376.75302 -234.74255 -255.98128 -177.25086 -270.9955 -376.75302 0 268300 -376.76934 -376.76934 -25.065031 -32.170468 -30.777867 -12.246757 -376.76934 0 268400 -376.77026 -376.77026 -9.8915514 -14.600688 -13.922322 -1.1516444 -376.77026 0 268500 -376.7703 -376.7703 -1.127678 1.8448382 -0.71914164 -4.5087307 -376.7703 0 268600 -376.77031 -376.77031 -0.046082997 -0.22341919 -0.04908935 0.13425955 -376.77031 0 268700 -376.77031 -376.77031 0.052076849 0.045836822 0.076907205 0.033486521 -376.77031 0 268800 -376.77031 -376.77031 -0.0025237047 0.0012769158 -0.0050196607 -0.0038283691 -376.77031 0 268900 -376.77031 -376.77031 -5.5375123e-08 -4.0420894e-08 -7.6354908e-08 -4.9349568e-08 -376.77031 0 269000 -376.77031 -376.77031 6.0240182e-09 1.386802e-08 -6.6221143e-10 4.8662457e-09 -376.77031 0 269012 -376.77031 -376.77031 6.367301e-09 1.8603028e-09 9.2560677e-09 7.9855325e-09 -376.77031 0 Loop time of 1.10238 on 1 procs for 907 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 = -376.375445673 -376.770309752 -376.770309752 Force two-norm initial, final = 7.22515 1.61415e-11 Force max component initial, final = 5.28317 1.19279e-11 Final line search alpha, max atom move = 1 1.19279e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97079 | 0.97079 | 0.97079 | 0.0 | 88.06 Neigh | 0.037836 | 0.037836 | 0.037836 | 0.0 | 3.43 Comm | 0.021236 | 0.021236 | 0.021236 | 0.0 | 1.93 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.10 Other | | 0.07126 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17972 ave 17972 max 17972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17972 Ave neighs/atom = 154.931 Neighbor list builds = 76 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269012 -375.91537 -375.91537 1929.3053 1617.9678 565.55666 3604.3915 -375.91537 0 269100 -376.15036 -376.15036 -19.427408 -21.774012 -10.108229 -26.399982 -376.15036 0 269200 -376.15425 -376.15425 -61.603663 -82.410793 -50.221434 -52.178762 -376.15425 0 269300 -376.15434 -376.15434 -1.4712184 0.086139685 -2.3272986 -2.1724962 -376.15434 0 269400 -376.15434 -376.15434 -1.5126154 -2.0337047 -1.6344937 -0.86964786 -376.15434 0 269500 -376.15434 -376.15434 0.00019252171 0.0055456039 -0.0010460356 -0.0039220031 -376.15434 0 269600 -376.15434 -376.15434 0.00051218543 0.00017662464 0.00076684115 0.0005930905 -376.15434 0 269700 -376.15434 -376.15434 6.8651549e-07 5.5425359e-06 -2.6072619e-06 -8.7572754e-07 -376.15434 0 269714 -376.15434 -376.15434 6.6139641e-07 1.9970048e-06 3.7017492e-07 -3.8299045e-07 -376.15434 0 Loop time of 0.807014 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 = -375.915369722 -376.154337453 -376.154337453 Force two-norm initial, final = 5.59335 2.73913e-09 Force max component initial, final = 4.64865 2.5863e-09 Final line search alpha, max atom move = 1 2.5863e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7229 | 0.7229 | 0.7229 | 0.0 | 89.58 Neigh | 0.0089736 | 0.0089736 | 0.0089736 | 0.0 | 1.11 Comm | 0.019175 | 0.019175 | 0.019175 | 0.0 | 2.38 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.10 Other | | 0.05504 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 Neighbor list builds = 17 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269714 -375.45018 -375.45018 1535.2771 1100.9821 336.44085 3168.4083 -375.45018 0 269800 -375.66295 -375.66295 -110.51892 -97.676105 -129.28906 -104.59158 -375.66295 0 269900 -375.66742 -375.66742 -33.15792 -17.022033 -5.8593448 -76.592382 -375.66742 0 270000 -375.66782 -375.66782 -6.7422361 10.222344 1.6128079 -32.06186 -375.66782 0 270100 -375.6679 -375.6679 0.47594946 0.14057338 -0.0020028106 1.2892778 -375.6679 0 270200 -375.6679 -375.6679 0.46230114 1.0420814 0.51340935 -0.16858727 -375.6679 0 270300 -375.6679 -375.6679 0.45928965 0.48036582 0.6408362 0.25666692 -375.6679 0 270400 -375.6679 -375.6679 0.18141603 0.047794775 0.82986289 -0.33340958 -375.6679 0 270500 -375.6679 -375.6679 0.0034218655 0.0049783007 0.038215998 -0.032928703 -375.6679 0 270600 -375.6679 -375.6679 0.020892295 0.032452817 -0.04029891 0.070522977 -375.6679 0 270667 -375.6679 -375.6679 -0.00059915355 0.0055357068 -0.0039885604 -0.0033446071 -375.6679 0 Loop time of 1.1157 on 1 procs for 953 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 = -375.450179413 -375.667904082 -375.667904082 Force two-norm initial, final = 4.87658 1.4568e-05 Force max component initial, final = 4.09931 7.1848e-06 Final line search alpha, max atom move = 1 7.1848e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0114 | 1.0114 | 1.0114 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025427 | 0.025427 | 0.025427 | 0.0 | 2.28 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.10 Other | | 0.07753 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17844 ave 17844 max 17844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17844 Ave neighs/atom = 153.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270667 -375.20182 -375.20182 1309.0893 888.9792 311.14639 2727.1422 -375.20182 0 270700 -375.37709 -375.37709 -83.199962 -160.04053 42.750681 -132.31003 -375.37709 0 270800 -375.39292 -375.39292 -44.536881 -13.05232 -53.857551 -66.700772 -375.39292 0 270900 -375.39554 -375.39554 3.3011792 4.3948571 1.5089098 3.9997706 -375.39554 0 271000 -375.39554 -375.39554 -0.4404126 0.11554048 -1.0492625 -0.38751575 -375.39554 0 271100 -375.39554 -375.39554 0.013272316 -0.0072087385 0.0092256687 0.037800018 -375.39554 0 271200 -375.39554 -375.39554 0.00070837325 0.002356477 -0.002292726 0.0020613687 -375.39554 0 271300 -375.39554 -375.39554 0.00020364117 0.00017709533 0.00022958562 0.00020424256 -375.39554 0 271400 -375.39554 -375.39554 1.7839934e-07 4.6055432e-06 -1.7185084e-06 -2.3518368e-06 -375.39554 0 271478 -375.39554 -375.39554 8.4641408e-09 1.1150273e-08 1.3432941e-08 8.0920845e-10 -375.39554 0 Loop time of 0.943504 on 1 procs for 811 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 = -375.201817217 -375.395543637 -375.395543637 Force two-norm initial, final = 4.25792 3.15538e-11 Force max component initial, final = 3.5395 1.74822e-11 Final line search alpha, max atom move = 1 1.74822e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85412 | 0.85412 | 0.85412 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020024 | 0.020024 | 0.020024 | 0.0 | 2.12 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.10 Other | | 0.06829 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17848 ave 17848 max 17848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17848 Ave neighs/atom = 153.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271478 -375.19227 -375.19227 925.24356 1158.8841 112.86816 1503.9784 -375.19227 0 271500 -375.30303 -375.30303 -184.78523 -116.89526 -165.97072 -271.48972 -375.30303 0 271600 -375.32294 -375.32294 -78.637112 -25.676575 -121.30515 -88.92961 -375.32294 0 271700 -375.32776 -375.32776 -4.7344732 -2.9616946 1.0345269 -12.276252 -375.32776 0 271800 -375.32783 -375.32783 -1.4419504 5.1976939 -2.610303 -6.9132421 -375.32783 0 271900 -375.32783 -375.32783 -0.077612398 0.53778778 2.0756724 -2.8462974 -375.32783 0 271948 -375.32783 -375.32783 0.034248386 0.021380833 0.044894206 0.036470118 -375.32783 0 Loop time of 0.541408 on 1 procs for 470 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 = -375.192274415 -375.327833673 -375.327833673 Force two-norm initial, final = 2.96616 9.21757e-05 Force max component initial, final = 1.95779 5.86015e-05 Final line search alpha, max atom move = 1 5.86015e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49295 | 0.49295 | 0.49295 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010477 | 0.010477 | 0.010477 | 0.0 | 1.94 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.09 Other | | 0.03739 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17828 ave 17828 max 17828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17828 Ave neighs/atom = 153.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271948 -375.32186 -375.32186 494.69899 701.23694 -74.147969 857.00801 -375.32186 0 272000 -375.43815 -375.43815 260.05748 31.444813 221.63708 527.09054 -375.43815 0 272100 -375.45048 -375.45048 30.999848 22.35777 1.7549312 68.886843 -375.45048 0 272200 -375.45062 -375.45062 8.9283162 11.631156 7.8941505 7.259642 -375.45062 0 272300 -375.45063 -375.45063 0.028913033 0.10660396 -0.077060382 0.057195517 -375.45063 0 272400 -375.45063 -375.45063 -0.0043256965 -0.041994501 -0.019393293 0.048410704 -375.45063 0 272500 -375.45063 -375.45063 -0.0056571471 -0.0034175255 -0.0078976867 -0.0056562292 -375.45063 0 272546 -375.45063 -375.45063 -0.023878679 -0.013835489 -0.02697439 -0.030826157 -375.45063 0 Loop time of 0.697585 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.321861856 -375.450627482 -375.450627482 Force two-norm initial, final = 1.98284 5.68594e-05 Force max component initial, final = 1.11842 4.02762e-05 Final line search alpha, max atom move = 1 4.02762e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62204 | 0.62204 | 0.62204 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012978 | 0.012978 | 0.012978 | 0.0 | 1.86 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.10 Other | | 0.06176 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17824 ave 17824 max 17824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17824 Ave neighs/atom = 153.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272546 -375.5159 -375.5159 97.874555 297.43955 109.22781 -113.0437 -375.5159 0 272600 -375.61744 -375.61744 44.767241 38.873788 97.060125 -1.6321889 -375.61744 0 272700 -375.62045 -375.62045 0.93976941 28.579353 19.806404 -45.566449 -375.62045 0 272800 -375.62084 -375.62084 3.6223168 -3.873169 7.5392179 7.2009016 -375.62084 0 272900 -375.62084 -375.62084 -0.15946786 -0.13556146 -0.18922386 -0.15361825 -375.62084 0 273000 -375.62084 -375.62084 -7.1285392e-05 -0.0037233095 0.0017354895 0.0017739638 -375.62084 0 273100 -375.62084 -375.62084 4.3394979e-06 -7.6398732e-07 5.8883412e-05 -4.5100931e-05 -375.62084 0 273200 -375.62084 -375.62084 1.9972141e-06 6.9901593e-07 3.2420535e-06 2.0505729e-06 -375.62084 0 273300 -375.62084 -375.62084 3.258002e-08 5.9418949e-08 2.4910616e-08 1.3410496e-08 -375.62084 0 273400 -375.62084 -375.62084 6.0838264e-09 1.1032134e-08 5.4168645e-10 6.6776586e-09 -375.62084 0 273408 -375.62084 -375.62084 -1.8861295e-09 9.6297691e-11 1.3382991e-10 -5.8885163e-09 -375.62084 0 Loop time of 0.979839 on 1 procs for 862 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 = -375.5158979 -375.620836669 -375.620836669 Force two-norm initial, final = 1.20222 8.40483e-12 Force max component initial, final = 0.406126 7.70807e-12 Final line search alpha, max atom move = 1 7.70807e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89265 | 0.89265 | 0.89265 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018988 | 0.018988 | 0.018988 | 0.0 | 1.94 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.10 Other | | 0.06703 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273408 -375.66276 -375.66276 -49.055063 33.0655 -71.404828 -108.82586 -375.66276 0 273500 -375.77824 -375.77824 -34.783011 -66.729692 27.955498 -65.57484 -375.77824 0 273600 -375.77904 -375.77904 17.594686 5.7447783 26.456138 20.583141 -375.77904 0 273700 -375.77908 -375.77908 0.2869062 1.3324228 -0.52906199 0.057357796 -375.77908 0 273800 -375.77908 -375.77908 -0.068084906 0.072128438 -0.079039043 -0.19734411 -375.77908 0 273900 -375.77908 -375.77908 -0.011581838 0.012015571 0.10641438 -0.15317547 -375.77908 0 274000 -375.77908 -375.77908 0.0010284485 0.0025019568 -7.8550594e-05 0.00066193943 -375.77908 0 274012 -375.77908 -375.77908 0.0041414423 0.0057756666 0.0058871996 0.00076146082 -375.77908 0 Loop time of 0.713422 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.662763964 -375.779080823 -375.779080823 Force two-norm initial, final = 1.1587 1.16272e-05 Force max component initial, final = 0.469522 7.69542e-06 Final line search alpha, max atom move = 1 7.69542e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64717 | 0.64717 | 0.64717 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016934 | 0.016934 | 0.016934 | 0.0 | 2.37 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.10 Other | | 0.04849 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274012 -375.79538 -375.79538 -163.16779 -274.7484 -172.41132 -42.343642 -375.79538 0 274100 -375.9128 -375.9128 -43.821419 -61.303432 -40.243679 -29.917147 -375.9128 0 274200 -375.91393 -375.91393 13.152212 59.202498 -25.716758 5.9708968 -375.91393 0 274300 -375.91439 -375.91439 -1.3864159 -3.1790165 -2.5869574 1.6067261 -375.91439 0 274400 -375.91439 -375.91439 -0.061818263 -0.036061894 -0.045674783 -0.10371811 -375.91439 0 274500 -375.91439 -375.91439 0.00066882478 0.0025312303 -0.00061290174 8.8145747e-05 -375.91439 0 274517 -375.91439 -375.91439 0.0001783291 0.00029940278 -0.00029586776 0.00053145228 -375.91439 0 Loop time of 0.590616 on 1 procs for 505 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 = -375.79538293 -375.914393991 -375.914393991 Force two-norm initial, final = 1.34236 1.08229e-06 Force max component initial, final = 0.541366 6.93454e-07 Final line search alpha, max atom move = 1 6.93454e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53702 | 0.53702 | 0.53702 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011396 | 0.011396 | 0.011396 | 0.0 | 1.93 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.11 Other | | 0.04147 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274517 -375.92419 -375.92419 -248.54044 -713.44586 94.642198 -126.81767 -375.92419 0 274600 -376.03537 -376.03537 8.685745 -55.205899 37.306277 43.956857 -376.03537 0 274700 -376.0358 -376.0358 2.6504034 3.4876984 0.85339755 3.6101142 -376.0358 0 274800 -376.03581 -376.03581 1.4229152 1.972921 0.37235986 1.9234648 -376.03581 0 274900 -376.03581 -376.03581 0.69548597 0.40173974 0.76449137 0.9202268 -376.03581 0 275000 -376.03581 -376.03581 0.13693576 0.054634792 0.22674986 0.12942262 -376.03581 0 275100 -376.03581 -376.03581 0.026515223 -0.015591551 0.035263957 0.059873263 -376.03581 0 275200 -376.03581 -376.03581 0.011992383 0.0038876925 0.017403325 0.014686131 -376.03581 0 275300 -376.03581 -376.03581 -0.00043030933 -0.0015755693 0.00076786672 -0.00048322545 -376.03581 0 275369 -376.03581 -376.03581 -1.2584364e-06 -9.8651993e-07 -1.2941351e-06 -1.4946542e-06 -376.03581 0 Loop time of 0.983103 on 1 procs for 852 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 = -375.924192448 -376.035812151 -376.035812151 Force two-norm initial, final = 1.67767 3.23536e-09 Force max component initial, final = 0.932403 1.94878e-09 Final line search alpha, max atom move = 1 1.94878e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89576 | 0.89576 | 0.89576 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018281 | 0.018281 | 0.018281 | 0.0 | 1.86 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.10 Other | | 0.06788 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17824 ave 17824 max 17824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17824 Ave neighs/atom = 153.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275369 -376.03269 -376.03269 -546.49131 -1099.5194 -177.96497 -361.98953 -376.03269 0 275400 -376.13149 -376.13149 32.543486 -12.856041 59.061383 51.425115 -376.13149 0 275500 -376.13331 -376.13331 -6.3164008 8.9428279 -21.612172 -6.2798583 -376.13331 0 275600 -376.13339 -376.13339 14.562475 11.463441 7.8550919 24.368892 -376.13339 0 275700 -376.13339 -376.13339 1.3441808 0.53734422 2.7113394 0.7838589 -376.13339 0 275800 -376.13339 -376.13339 0.014547956 -0.0089288448 -0.00047843113 0.053051143 -376.13339 0 275883 -376.13339 -376.13339 -8.3812584e-05 6.4750679e-05 -0.00015804509 -0.00015814334 -376.13339 0 Loop time of 0.594748 on 1 procs for 514 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 = -376.032686539 -376.133394194 -376.133394194 Force two-norm initial, final = 2.04038 3.45216e-07 Force max component initial, final = 1.43504 2.05898e-07 Final line search alpha, max atom move = 1 2.05898e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54125 | 0.54125 | 0.54125 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011682 | 0.011682 | 0.011682 | 0.0 | 1.96 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.10 Other | | 0.04111 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17792 Ave neighs/atom = 153.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275883 -376.11113 -376.11113 -186.24932 -471.54329 -147.45456 60.249903 -376.11113 0 275900 -376.1905 -376.1905 -58.702865 -89.211499 -113.3055 26.408403 -376.1905 0 276000 -376.1925 -376.1925 -13.201847 -12.851464 -6.6061505 -20.147926 -376.1925 0 276100 -376.19269 -376.19269 -0.57595619 0.08989274 -2.6535305 0.8357692 -376.19269 0 276200 -376.19269 -376.19269 -0.032619242 -0.031818296 0.013547051 -0.079586479 -376.19269 0 276202 -376.19269 -376.19269 -0.0064002094 -0.0017219288 -0.02235211 0.0048734109 -376.19269 0 Loop time of 0.387599 on 1 procs for 319 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.111130585 -376.192689964 -376.192689964 Force two-norm initial, final = 1.41041 5.41389e-05 Force max component initial, final = 0.614206 2.90981e-05 Final line search alpha, max atom move = 1 2.90981e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35349 | 0.35349 | 0.35349 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071678 | 0.0071678 | 0.0071678 | 0.0 | 1.85 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.09 Other | | 0.02651 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17788 ave 17788 max 17788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17788 Ave neighs/atom = 153.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276202 -376.15516 -376.15516 -497.40357 -1161.7763 -124.84833 -205.58611 -376.15516 0 276300 -376.22479 -376.22479 10.626101 24.833285 -19.779404 26.824423 -376.22479 0 276400 -376.22733 -376.22733 -6.3566497 41.388773 -6.3029232 -54.155799 -376.22733 0 276500 -376.22766 -376.22766 0.48599908 -0.19447125 1.0623985 0.59006999 -376.22766 0 276600 -376.22766 -376.22766 0.011489313 -0.031729538 0.0035170214 0.062680454 -376.22766 0 276700 -376.22766 -376.22766 9.3635984e-05 -0.00023033017 0.00035192995 0.00015930817 -376.22766 0 276800 -376.22766 -376.22766 5.1498008e-06 1.6816726e-05 -1.3811446e-06 1.3820949e-08 -376.22766 0 276900 -376.22766 -376.22766 2.1323135e-07 7.2053929e-07 2.6767686e-07 -3.4852212e-07 -376.22766 0 276938 -376.22766 -376.22766 7.7989265e-09 1.0935861e-08 -6.0742618e-09 1.8535181e-08 -376.22766 0 Loop time of 0.858514 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 = -376.15515536 -376.227660128 -376.227660128 Force two-norm initial, final = 1.87 1.31519e-10 Force max component initial, final = 1.5117 2.86372e-11 Final line search alpha, max atom move = 1 2.86372e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78181 | 0.78181 | 0.78181 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015991 | 0.015991 | 0.015991 | 0.0 | 1.86 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.05978 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276938 -376.28366 -376.28366 -626.01302 -856.69332 -156.38913 -864.95663 -376.28366 0 277000 -376.35741 -376.35741 -4.0450526 3.563975 -26.971131 11.271998 -376.35741 0 277100 -376.36329 -376.36329 16.759378 40.759145 41.860818 -32.341828 -376.36329 0 277200 -376.364 -376.364 -2.8867952 -8.5371582 2.4372497 -2.560477 -376.364 0 277300 -376.36402 -376.36402 -0.0049787704 -0.0071274953 0.019862057 -0.027670873 -376.36402 0 277400 -376.36402 -376.36402 5.1655009e-05 0.00021047267 -0.00036170517 0.00030619753 -376.36402 0 277500 -376.36402 -376.36402 3.9189298e-05 3.5327015e-05 4.7512621e-05 3.472826e-05 -376.36402 0 277600 -376.36402 -376.36402 -1.55373e-07 2.0928568e-07 -3.1270929e-07 -3.6269539e-07 -376.36402 0 277610 -376.36402 -376.36402 -1.2173666e-07 -1.47316e-07 -1.0860344e-07 -1.0929053e-07 -376.36402 0 Loop time of 0.775887 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.28365587 -376.364022608 -376.364022608 Force two-norm initial, final = 1.92002 2.78507e-10 Force max component initial, final = 1.12223 1.91002e-10 Final line search alpha, max atom move = 1 1.91002e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7025 | 0.7025 | 0.7025 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014461 | 0.014461 | 0.014461 | 0.0 | 1.86 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.10 Other | | 0.05802 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277610 -376.5349 -376.5349 -936.98176 -738.44406 -337.63697 -1734.8642 -376.5349 0 277700 -376.62729 -376.62729 -39.719174 -24.617007 -90.497973 -4.0425421 -376.62729 0 277800 -376.63114 -376.63114 -50.125498 -64.734319 -47.050146 -38.592029 -376.63114 0 277900 -376.63141 -376.63141 13.535789 11.891918 28.381236 0.33421421 -376.63141 0 278000 -376.63146 -376.63146 -0.14377622 -0.55140478 0.39380854 -0.27373243 -376.63146 0 278100 -376.63146 -376.63146 0.00023693663 -0.0048086749 0.012092991 -0.0065735066 -376.63146 0 278200 -376.63146 -376.63146 7.3836108e-05 -0.00077057975 0.0010088336 -1.6745507e-05 -376.63146 0 278218 -376.63146 -376.63146 0.00066143458 0.0007378418 0.00039299895 0.000853463 -376.63146 0 Loop time of 0.700535 on 1 procs for 608 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 = -376.534903455 -376.631462552 -376.631462552 Force two-norm initial, final = 2.70194 1.97322e-06 Force max component initial, final = 2.24553 1.10335e-06 Final line search alpha, max atom move = 1 1.10335e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63918 | 0.63918 | 0.63918 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012925 | 0.012925 | 0.012925 | 0.0 | 1.85 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.10 Other | | 0.04761 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17844 ave 17844 max 17844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17844 Ave neighs/atom = 153.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278218 -376.90635 -376.90635 -1033.9382 -517.77936 -288.25854 -2295.7767 -376.90635 0 278300 -377.03385 -377.03385 -85.290427 -7.7502417 -59.93123 -188.18981 -377.03385 0 278400 -377.04978 -377.04978 -44.687173 23.578329 -48.810221 -108.82963 -377.04978 0 278500 -377.05277 -377.05277 15.483424 42.412043 -3.176703 7.2149316 -377.05277 0 278600 -377.05332 -377.05332 -4.4648458 -2.5907006 0.25802562 -11.061862 -377.05332 0 278700 -377.05332 -377.05332 0.04462908 0.24517458 -0.14696061 0.035673268 -377.05332 0 278800 -377.05332 -377.05332 0.001744993 -0.0029187006 -0.0073892662 0.015542946 -377.05332 0 278900 -377.05332 -377.05332 5.1735181e-05 0.00016779486 0.00026578254 -0.00027837186 -377.05332 0 279000 -377.05332 -377.05332 4.7670574e-08 1.3280318e-07 5.8031002e-08 -4.7822458e-08 -377.05332 0 279100 -377.05332 -377.05332 -8.7308279e-10 1.6610623e-09 -2.2480798e-09 -2.0322309e-09 -377.05332 0 279141 -377.05332 -377.05332 2.2220283e-09 1.633157e-09 -6.7720852e-10 5.7101365e-09 -377.05332 0 Loop time of 1.11579 on 1 procs for 923 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 = -376.906352578 -377.053324986 -377.053324986 Force two-norm initial, final = 3.25598 8.16347e-12 Force max component initial, final = 2.961 7.37582e-12 Final line search alpha, max atom move = 1 7.37582e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97704 | 0.97704 | 0.97704 | 0.0 | 87.56 Neigh | 0.041026 | 0.041026 | 0.041026 | 0.0 | 3.68 Comm | 0.022117 | 0.022117 | 0.022117 | 0.0 | 1.98 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.10 Other | | 0.07433 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17968 ave 17968 max 17968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17968 Ave neighs/atom = 154.897 Neighbor list builds = 78 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279141 -377.42751 -377.42751 -782.24315 -82.850957 -76.460799 -2187.4177 -377.42751 0 279200 -377.58091 -377.58091 58.075247 77.734241 105.85554 -9.3640389 -377.58091 0 279300 -377.60939 -377.60939 15.136055 -31.188023 12.673859 63.922329 -377.60939 0 279400 -377.61091 -377.61091 3.8772703 2.0615334 10.260853 -0.69057499 -377.61091 0 279500 -377.61109 -377.61109 1.167798 -0.19460491 1.8480857 1.8499134 -377.61109 0 279600 -377.61109 -377.61109 0.13418986 -0.084200514 0.47186449 0.014905598 -377.61109 0 279700 -377.61109 -377.61109 -0.0046248076 -0.033666139 0.0095163667 0.010275349 -377.61109 0 279791 -377.61109 -377.61109 0.0014682123 3.9111697e-05 0.00098643134 0.003379094 -377.61109 0 Loop time of 0.807304 on 1 procs for 650 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 = -377.427513544 -377.611094389 -377.611094389 Force two-norm initial, final = 3.05577 4.94677e-06 Force max component initial, final = 2.80826 4.35588e-06 Final line search alpha, max atom move = 1 4.35588e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68705 | 0.68705 | 0.68705 | 0.0 | 85.10 Neigh | 0.050233 | 0.050233 | 0.050233 | 0.0 | 6.22 Comm | 0.016768 | 0.016768 | 0.016768 | 0.0 | 2.08 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.10 Other | | 0.05236 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18008 ave 18008 max 18008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18008 Ave neighs/atom = 155.241 Neighbor list builds = 94 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279791 -377.99337 -377.99337 -1565.1383 -1325.7123 -503.73441 -2865.9681 -377.99337 0 279800 -378.1139 -378.1139 21.251769 17.29774 -127.36716 173.82473 -378.1139 0 279900 -378.32742 -378.32742 348.33516 330.27455 376.27075 338.46017 -378.32742 0 280000 -378.42877 -378.42877 -34.263361 -115.00692 -5.4064267 17.623261 -378.42877 0 280100 -378.43212 -378.43212 -33.965847 -52.85238 -27.933599 -21.111564 -378.43212 0 280200 -378.43246 -378.43246 -3.9507726 -11.882946 7.8680735 -7.8374452 -378.43246 0 280300 -378.43252 -378.43252 0.56506662 0.41058564 -0.16643016 1.4510444 -378.43252 0 280400 -378.43252 -378.43252 0.62506377 0.57680801 0.84012587 0.45825743 -378.43252 0 280500 -378.43253 -378.43253 0.10855356 -0.10095031 -0.15755528 0.58416627 -378.43253 0 280600 -378.43253 -378.43253 0.0038385423 -0.0098964578 0.019970998 0.001441087 -378.43253 0 280700 -378.43253 -378.43253 0.00010862931 0.00027807433 -0.00082447967 0.00087229327 -378.43253 0 280800 -378.43253 -378.43253 -4.2950846e-06 -1.2742189e-05 1.1194987e-05 -1.1338052e-05 -378.43253 0 280900 -378.43253 -378.43253 -4.908755e-07 -5.6763789e-07 -6.1900505e-07 -2.8598357e-07 -378.43253 0 280938 -378.43253 -378.43253 -5.4833897e-09 -5.9776324e-09 4.4213397e-09 -1.4893876e-08 -378.43253 0 Loop time of 1.40745 on 1 procs for 1147 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 = -377.993365435 -378.432525768 -378.432525768 Force two-norm initial, final = 4.26184 3.31085e-11 Force max component initial, final = 3.66526 1.93791e-11 Final line search alpha, max atom move = 1 1.93791e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2501 | 1.2501 | 1.2501 | 0.0 | 88.82 Neigh | 0.036801 | 0.036801 | 0.036801 | 0.0 | 2.61 Comm | 0.026818 | 0.026818 | 0.026818 | 0.0 | 1.91 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.09 Other | | 0.09216 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18536 ave 18536 max 18536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18536 Ave neighs/atom = 159.793 Neighbor list builds = 74 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280938 -379.11465 -379.11465 -2217.8455 -4008.7604 -364.64583 -2280.1302 -379.11465 0 281000 -380.25274 -380.25274 -1039.2861 520.32438 -2545.9357 -1092.2468 -380.25274 0 281100 -381.89045 -381.89045 2341.4746 3349.5573 1233.8961 2440.9704 -381.89045 0 281200 -382.02728 -382.02728 -25.245763 11.507017 -62.775843 -24.468464 -382.02728 0 281300 -382.0286 -382.0286 9.7433679 9.2196001 14.702412 5.3080911 -382.0286 0 281400 -382.02867 -382.02867 -0.42559593 -0.21075126 0.44578469 -1.5118212 -382.02867 0 281500 -382.02867 -382.02867 0.005515406 -0.0015215305 0.026133056 -0.0080653072 -382.02867 0 281600 -382.02867 -382.02867 0.00039344452 0.00056813932 -0.00028868792 0.00090088214 -382.02867 0 281700 -382.02867 -382.02867 -4.9023918e-07 -6.1013058e-07 -4.3438132e-07 -4.2620565e-07 -382.02867 0 281741 -382.02867 -382.02867 -2.3138092e-09 -3.0943904e-09 -9.8077466e-11 -3.7489597e-09 -382.02867 0 Loop time of 1.01885 on 1 procs for 803 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 = -379.11465195 -382.028669562 -382.028669562 Force two-norm initial, final = 6.06009 1.04829e-11 Force max component initial, final = 5.0691 4.84247e-12 Final line search alpha, max atom move = 1 4.84247e-12 Iterations, force evaluations = 803 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89747 | 0.89747 | 0.89747 | 0.0 | 88.09 Neigh | 0.038081 | 0.038081 | 0.038081 | 0.0 | 3.74 Comm | 0.018961 | 0.018961 | 0.018961 | 0.0 | 1.86 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.10 Other | | 0.06308 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2585 ave 2585 max 2585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18592 Ave neighs/atom = 160.276 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281741 -381.88879 -381.88879 -543.725 -1443.1173 -127.15314 -60.904545 -381.88879 0 281800 -382.38553 -382.38553 64.55564 287.5935 -62.945452 -30.981129 -382.38553 0 281900 -382.39652 -382.39652 -4.0412137 0.90271723 5.567268 -18.593626 -382.39652 0 282000 -382.39769 -382.39769 15.896859 4.2517533 18.992398 24.446425 -382.39769 0 282100 -382.39772 -382.39772 -0.038186672 0.39264766 -1.7181493 1.2109417 -382.39772 0 282200 -382.39773 -382.39773 0.088566209 -0.065912061 -0.21550095 0.54711164 -382.39773 0 282300 -382.39773 -382.39773 0.0047808482 0.042891993 0.001243828 -0.029793277 -382.39773 0 282400 -382.39773 -382.39773 0.0062193828 0.0028710916 0.012699476 0.003087581 -382.39773 0 282412 -382.39773 -382.39773 0.00076263494 0.0014081809 -0.0032896426 0.0041693665 -382.39773 0 Loop time of 0.822123 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.88878739 -382.397725453 -382.397725453 Force two-norm initial, final = 2.67638 7.34055e-06 Force max component initial, final = 1.77203 5.09013e-06 Final line search alpha, max atom move = 1 5.09013e-06 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75146 | 0.75146 | 0.75146 | 0.0 | 91.41 Neigh | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.13 Comm | 0.014451 | 0.014451 | 0.014451 | 0.0 | 1.76 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.09 Other | | 0.05422 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19028 ave 19028 max 19028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19028 Ave neighs/atom = 164.034 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282412 -381.72794 -381.72794 812.6962 -906.87326 181.97163 3162.9902 -381.72794 0 282500 -382.24805 -382.24805 -45.575336 9.7254718 -115.01461 -31.436868 -382.24805 0 282600 -382.25176 -382.25176 5.4648782 5.5309757 2.4180268 8.4456322 -382.25176 0 282700 -382.25226 -382.25226 14.699702 4.3466201 22.320499 17.431988 -382.25226 0 282800 -382.25227 -382.25227 0.11187175 1.5537659 -0.9148902 -0.30326043 -382.25227 0 282900 -382.25227 -382.25227 0.0056178837 0.0053188492 -0.0099444432 0.021479245 -382.25227 0 283000 -382.25227 -382.25227 0.00011408422 0.00047467647 -0.00029329259 0.00016086879 -382.25227 0 283100 -382.25227 -382.25227 2.9826888e-06 6.5900883e-06 -7.330379e-06 9.6883571e-06 -382.25227 0 283200 -382.25227 -382.25227 -3.2273476e-09 2.2004893e-09 1.365732e-09 -1.3248264e-08 -382.25227 0 283214 -382.25227 -382.25227 -2.0042384e-08 -2.7814314e-08 -3.8691281e-08 6.3784438e-09 -382.25227 0 Loop time of 0.983247 on 1 procs for 802 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 = -381.727943248 -382.252266148 -382.252266148 Force two-norm initial, final = 4.44137 6.01041e-11 Force max component initial, final = 3.86686 4.72855e-11 Final line search alpha, max atom move = 1 4.72855e-11 Iterations, force evaluations = 802 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90026 | 0.90026 | 0.90026 | 0.0 | 91.56 Neigh | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.04 Comm | 0.017394 | 0.017394 | 0.017394 | 0.0 | 1.77 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.10 Other | | 0.06405 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18748 ave 18748 max 18748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18748 Ave neighs/atom = 161.621 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283214 -381.30037 -381.30037 2225.7057 305.07242 447.09757 5924.9472 -381.30037 0 283300 -381.76677 -381.76677 114.46546 177.73536 208.23334 -42.572314 -381.76677 0 283400 -381.77084 -381.77084 -37.359516 -76.567547 -28.32033 -7.1906714 -381.77084 0 283500 -381.77099 -381.77099 -0.81283442 -1.3627769 -1.0919215 0.016195142 -381.77099 0 283600 -381.77099 -381.77099 -0.32056899 -0.30919304 -1.320584 0.66807011 -381.77099 0 283700 -381.77099 -381.77099 -1.0008394e-05 -0.0032698491 0.0091734297 -0.0059336058 -381.77099 0 283746 -381.77099 -381.77099 -0.00023587032 -0.00097904297 0.00030735501 -3.5922995e-05 -381.77099 0 Loop time of 0.654859 on 1 procs for 532 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 = -381.300372303 -381.770990473 -381.770990473 Force two-norm initial, final = 7.5228 5.91152e-06 Force max component initial, final = 7.23964 1.23368e-06 Final line search alpha, max atom move = 1 1.23368e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5955 | 0.5955 | 0.5955 | 0.0 | 90.94 Neigh | 0.0016501 | 0.0016501 | 0.0016501 | 0.0 | 0.25 Comm | 0.012546 | 0.012546 | 0.012546 | 0.0 | 1.92 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.09 Other | | 0.04446 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18704 ave 18704 max 18704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18704 Ave neighs/atom = 161.241 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283746 -380.78861 -380.78861 2693.3548 1182.5411 612.66545 6284.8577 -380.78861 0 283800 -381.07078 -381.07078 -68.383397 -105.9682 -2.6329483 -96.549047 -381.07078 0 283900 -381.07762 -381.07762 64.784942 57.325148 30.598759 106.43092 -381.07762 0 284000 -381.07854 -381.07854 -26.977962 -47.287551 -18.891362 -14.754973 -381.07854 0 284100 -381.07898 -381.07898 -10.651496 1.1423104 -15.59673 -17.500068 -381.07898 0 284200 -381.07904 -381.07904 -0.52786876 -4.0747167 -5.5564887 8.0475992 -381.07904 0 284300 -381.08206 -381.08206 -19.819204 37.639047 -40.950077 -56.146583 -381.08206 0 284400 -381.08262 -381.08262 -2.3332196 -13.327232 1.1499135 5.1776593 -381.08262 0 284500 -381.08281 -381.08281 -6.7001274 -12.659226 -5.8732118 -1.5679439 -381.08281 0 284600 -381.08284 -381.08284 -1.1875934 0.81952582 -1.8039777 -2.5783282 -381.08284 0 284700 -381.08284 -381.08284 -0.031322915 -0.15662372 0.011983739 0.050671236 -381.08284 0 284800 -381.08284 -381.08284 -0.0028212024 -0.0042235003 0.0087526782 -0.012992785 -381.08284 0 284900 -381.08284 -381.08284 -2.6234131e-07 -8.988257e-05 -4.3344659e-05 0.0001324402 -381.08284 0 285000 -381.08284 -381.08284 -3.0914917e-08 -3.2942822e-08 -4.2026003e-08 -1.7775927e-08 -381.08284 0 285023 -381.08284 -381.08284 3.2566499e-09 -1.2090864e-08 -3.4121142e-09 2.5272928e-08 -381.08284 0 Loop time of 1.57963 on 1 procs for 1277 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 = -380.788613339 -381.082837888 -381.082837888 Force two-norm initial, final = 8.09608 5.16491e-11 Force max component initial, final = 7.70855 3.07418e-11 Final line search alpha, max atom move = 1 3.07418e-11 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3988 | 1.3988 | 1.3988 | 0.0 | 88.55 Neigh | 0.043996 | 0.043996 | 0.043996 | 0.0 | 2.79 Comm | 0.030263 | 0.030263 | 0.030263 | 0.0 | 1.92 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 0.09 Other | | 0.1048 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18460 ave 18460 max 18460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18460 Ave neighs/atom = 159.138 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285023 -379.98998 -379.98998 3496.4742 3563.63 846.31561 6079.4771 -379.98998 0 285100 -380.19458 -380.19458 -4.8382049 -106.45081 45.245056 46.691144 -380.19458 0 285200 -380.19929 -380.19929 -11.26997 14.251753 -21.544205 -26.51746 -380.19929 0 285300 -380.20234 -380.20234 -57.053426 -6.9540524 -86.686314 -77.519913 -380.20234 0 285400 -380.21676 -380.21676 -3.16997 9.3659813 11.964046 -30.839937 -380.21676 0 285500 -380.21906 -380.21906 14.772434 24.673894 1.7834951 17.859914 -380.21906 0 285600 -380.21942 -380.21942 8.8693397 11.518126 12.977613 2.1122801 -380.21942 0 285700 -380.21946 -380.21946 -1.6537429 -1.4014464 -3.9747564 0.41497394 -380.21946 0 285800 -380.21947 -380.21947 0.77389706 2.1302031 -2.9087624 3.1002504 -380.21947 0 285900 -380.21947 -380.21947 0.04076201 0.008522961 0.068229309 0.045533759 -380.21947 0 285969 -380.21947 -380.21947 -7.8236155e-05 0.00091069328 5.2088688e-05 -0.0011974904 -380.21947 0 Loop time of 1.1713 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.989980393 -380.219469375 -380.219469375 Force two-norm initial, final = 8.89768 4.7272e-06 Force max component initial, final = 7.50529 1.47896e-06 Final line search alpha, max atom move = 1 1.47896e-06 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0234 | 1.0234 | 1.0234 | 0.0 | 87.38 Neigh | 0.040964 | 0.040964 | 0.040964 | 0.0 | 3.50 Comm | 0.023091 | 0.023091 | 0.023091 | 0.0 | 1.97 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.09 Other | | 0.08251 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18028 ave 18028 max 18028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18028 Ave neighs/atom = 155.414 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285969 -378.80345 -378.80345 4518.0474 7701.5617 1700.6859 4151.8947 -378.80345 0 286000 -379.02924 -379.02924 -640.4858 -965.56108 -954.24018 -1.6561499 -379.02924 0 286100 -379.07579 -379.07579 39.107565 4.0018468 52.46072 60.860127 -379.07579 0 286200 -379.07942 -379.07942 12.486199 -3.8649654 26.301947 15.021615 -379.07942 0 286300 -379.07959 -379.07959 2.6330284 6.5629787 7.9409555 -6.604849 -379.07959 0 286400 -379.0796 -379.0796 -0.29671751 -0.45505238 -0.36244224 -0.072657921 -379.0796 0 286493 -379.0796 -379.0796 0.0011518991 -0.0040254814 0.0076584766 -0.00017729785 -379.0796 0 Loop time of 0.629098 on 1 procs for 524 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 = -378.803450176 -379.079603201 -379.079603201 Force two-norm initial, final = 11.1849 1.33478e-05 Force max component initial, final = 9.58923 9.64464e-06 Final line search alpha, max atom move = 1 9.64464e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57211 | 0.57211 | 0.57211 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012014 | 0.012014 | 0.012014 | 0.0 | 1.91 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.09 Other | | 0.04429 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18240 ave 18240 max 18240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18240 Ave neighs/atom = 157.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286493 -376.98059 -376.98059 5281.0369 10390.198 2705.2149 2747.6975 -376.98059 0 286500 -377.19822 -377.19822 2218.1444 3284.2602 2640.4936 729.67956 -377.19822 0 286600 -377.97282 -377.97282 547.43988 410.25397 833.18113 398.88454 -377.97282 0 286700 -378.02049 -378.02049 0.35161325 39.414597 -36.059543 -2.3002137 -378.02049 0 286800 -378.02142 -378.02142 -0.7775904 7.3668611 -14.354335 4.6547031 -378.02142 0 286900 -378.02151 -378.02151 -5.0627639 -6.1295006 -7.2869085 -1.7718828 -378.02151 0 287000 -378.02152 -378.02152 -1.464739 -1.3376699 -2.9428909 -0.11365618 -378.02152 0 287100 -378.02152 -378.02152 -0.34796673 -0.18789012 0.25533649 -1.1113466 -378.02152 0 287200 -378.02152 -378.02152 0.033282878 0.20309941 0.26728711 -0.37053788 -378.02152 0 287300 -378.02152 -378.02152 -0.0041625791 -0.0045677435 -0.0034807896 -0.0044392043 -378.02152 0 287400 -378.02152 -378.02152 -3.3992069e-06 -2.5476793e-06 -4.6256551e-06 -3.0242864e-06 -378.02152 0 287500 -378.02152 -378.02152 -1.0232738e-08 -1.0777751e-08 -1.1355171e-08 -8.5652904e-09 -378.02152 0 287525 -378.02152 -378.02152 -2.5655764e-10 3.2846048e-09 -1.9252523e-09 -2.1290254e-09 -378.02152 0 Loop time of 1.23804 on 1 procs for 1032 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 = -376.98058913 -378.021521807 -378.021521807 Force two-norm initial, final = 14.0206 5.831e-12 Force max component initial, final = 13.0772 4.20731e-12 Final line search alpha, max atom move = 1 4.20731e-12 Iterations, force evaluations = 1032 2061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1212 | 1.1212 | 1.1212 | 0.0 | 90.56 Neigh | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.13 Comm | 0.022694 | 0.022694 | 0.022694 | 0.0 | 1.83 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.10 Other | | 0.09116 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 155.724 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287525 -376.59314 -376.59314 3994.8099 6163.2833 2292.1127 3529.0336 -376.59314 0 287600 -377.0788 -377.0788 -8.2844442 -148.63595 34.45017 89.332443 -377.0788 0 287700 -377.0893 -377.0893 -27.071854 2.8590956 -31.919284 -52.155373 -377.0893 0 287800 -377.09016 -377.09016 -0.84104775 -0.84156285 -1.4751788 -0.20640158 -377.09016 0 287900 -377.09016 -377.09016 -0.66994762 -0.69054212 -0.60834713 -0.7109536 -377.09016 0 288000 -377.09016 -377.09016 -0.0010970536 -0.003146404 0.00076047251 -0.00090522938 -377.09016 0 288100 -377.09016 -377.09016 -4.5386168e-07 -1.7696001e-07 -5.9772696e-07 -5.8689806e-07 -377.09016 0 288131 -377.09016 -377.09016 7.3714095e-08 1.7669946e-07 -3.8333295e-09 4.8276153e-08 -377.09016 0 Loop time of 0.763893 on 1 procs for 606 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 = -376.593142945 -377.090157633 -377.090157633 Force two-norm initial, final = 9.81937 6.49076e-10 Force max component initial, final = 7.87358 2.26985e-10 Final line search alpha, max atom move = 1 2.26985e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67231 | 0.67231 | 0.67231 | 0.0 | 88.01 Neigh | 0.025428 | 0.025428 | 0.025428 | 0.0 | 3.33 Comm | 0.01527 | 0.01527 | 0.01527 | 0.0 | 2.00 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.09 Other | | 0.05009 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2627 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17600 ave 17600 max 17600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17600 Ave neighs/atom = 151.724 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288131 -375.53173 -375.53173 3708.0266 3888.9131 2736.2084 4498.9584 -375.53173 0 288200 -376.11913 -376.11913 174.76748 614.67539 -260.15141 169.77847 -376.11913 0 288300 -376.13816 -376.13816 15.008424 19.39644 17.345992 8.2828397 -376.13816 0 288400 -376.13862 -376.13862 5.4161526 -3.6378788 -4.960809 24.847146 -376.13862 0 288500 -376.13864 -376.13864 -0.228349 -0.31594259 0.028323362 -0.39742778 -376.13864 0 288600 -376.13864 -376.13864 -0.16878113 -0.15913439 -0.26213435 -0.085074645 -376.13864 0 288700 -376.13864 -376.13864 -0.076705677 -0.061673539 -0.049950046 -0.11849345 -376.13864 0 288800 -376.13864 -376.13864 -0.0028923585 0.001153629 -0.010063775 0.00023307036 -376.13864 0 288900 -376.13864 -376.13864 1.8351043e-05 1.6001102e-05 2.5380547e-05 1.3671481e-05 -376.13864 0 289000 -376.13864 -376.13864 8.5181266e-09 7.5215474e-08 -2.8916927e-08 -2.0744168e-08 -376.13864 0 289070 -376.13864 -376.13864 9.1639412e-11 -2.3416156e-11 2.1402549e-09 -1.8419205e-09 -376.13864 0 Loop time of 1.12749 on 1 procs for 939 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 = -375.531725841 -376.138642016 -376.138642016 Force two-norm initial, final = 8.91641 4.57371e-12 Force max component initial, final = 5.78329 2.76177e-12 Final line search alpha, max atom move = 1 2.76177e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99237 | 0.99237 | 0.99237 | 0.0 | 88.02 Neigh | 0.035804 | 0.035804 | 0.035804 | 0.0 | 3.18 Comm | 0.022235 | 0.022235 | 0.022235 | 0.0 | 1.97 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.10 Other | | 0.07579 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 154.586 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289070 -374.8263 -374.8263 2980.3245 1941.1981 2198.3805 4801.395 -374.8263 0 289100 -375.24695 -375.24695 148.64988 193.49509 8.973114 243.48142 -375.24695 0 289200 -375.31939 -375.31939 -22.086246 -69.669757 -16.087842 19.498862 -375.31939 0 289300 -375.32582 -375.32582 3.85672 22.519807 -13.626648 2.677001 -375.32582 0 289400 -375.32686 -375.32686 -2.9554266 -5.3828291 -2.6122895 -0.87116125 -375.32686 0 289500 -375.3269 -375.3269 2.6706462 2.3282895 3.1175413 2.5661077 -375.3269 0 289600 -375.3269 -375.3269 -0.075578546 -0.20050137 -0.041673325 0.01543906 -375.3269 0 289700 -375.3269 -375.3269 -0.0026161495 -0.0049341954 0.00018910057 -0.0031033538 -375.3269 0 289792 -375.3269 -375.3269 3.5310942e-05 0.00084765228 -0.00016181629 -0.00057990316 -375.3269 0 Loop time of 0.896177 on 1 procs for 722 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 = -374.826304959 -375.326904356 -375.326904356 Force two-norm initial, final = 7.87089 1.37804e-06 Force max component initial, final = 6.20196 1.11025e-06 Final line search alpha, max atom move = 1 1.11025e-06 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76096 | 0.76096 | 0.76096 | 0.0 | 84.91 Neigh | 0.048782 | 0.048782 | 0.048782 | 0.0 | 5.44 Comm | 0.025235 | 0.025235 | 0.025235 | 0.0 | 2.82 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.10 Other | | 0.06015 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 96 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289792 -374.38363 -374.38363 2335.7627 1400.984 1390.7786 4215.5255 -374.38363 0 289800 -374.59308 -374.59308 1548.5916 1984.9429 1700.6828 960.14915 -374.59308 0 289900 -374.67018 -374.67018 -86.775315 -65.576939 -170.35084 -24.398165 -374.67018 0 290000 -374.67505 -374.67505 20.789954 32.709429 51.963376 -22.302944 -374.67505 0 290100 -374.6753 -374.6753 19.639814 27.307667 24.03385 7.577924 -374.6753 0 290200 -374.67534 -374.67534 0.052852625 0.015503019 0.17384694 -0.030792084 -374.67534 0 290300 -374.67534 -374.67534 -0.00024694103 0.00095195497 -2.6646929e-05 -0.0016661311 -374.67534 0 290384 -374.67534 -374.67534 1.5183718e-06 7.4905303e-06 5.0885833e-06 -8.0239982e-06 -374.67534 0 Loop time of 0.729834 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 = -374.383633469 -374.675338026 -374.675338026 Force two-norm initial, final = 6.54267 2.72968e-08 Force max component initial, final = 5.47457 1.03899e-08 Final line search alpha, max atom move = 1 1.03899e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62231 | 0.62231 | 0.62231 | 0.0 | 85.27 Neigh | 0.037277 | 0.037277 | 0.037277 | 0.0 | 5.11 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 2.15 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.09 Other | | 0.05375 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17764 ave 17764 max 17764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17764 Ave neighs/atom = 153.138 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290384 -373.89743 -373.89743 2327.5364 2469.6315 1165.3261 3347.6517 -373.89743 0 290400 -374.05974 -374.05974 68.295989 498.6569 37.581712 -331.35065 -374.05974 0 290500 -374.09374 -374.09374 36.849052 21.889716 31.440009 57.21743 -374.09374 0 290600 -374.09614 -374.09614 75.3954 57.583706 77.002064 91.600429 -374.09614 0 290700 -374.09631 -374.09631 0.69673575 0.79824598 -0.0071403148 1.2991016 -374.09631 0 290800 -374.09633 -374.09633 -0.72192885 -0.7893476 -0.36753817 -1.0089008 -374.09633 0 290900 -374.09633 -374.09633 -0.78063742 -0.61399705 -1.2589244 -0.46899077 -374.09633 0 291000 -374.09633 -374.09633 -0.48064848 -0.39029387 -0.79388615 -0.25776543 -374.09633 0 291100 -374.09633 -374.09633 0.062601297 0.056429704 0.042178641 0.089195546 -374.09633 0 291200 -374.09633 -374.09633 -0.00024509566 -0.0018918389 0.0015073961 -0.00035084419 -374.09633 0 291300 -374.09633 -374.09633 0.00017847675 0.00016292908 0.00018377165 0.00018872953 -374.09633 0 291400 -374.09633 -374.09633 2.5847336e-07 2.8058343e-06 -1.7688154e-06 -2.6159885e-07 -374.09633 0 291500 -374.09633 -374.09633 -3.6680257e-07 -2.5742746e-07 -5.6065534e-07 -2.8232491e-07 -374.09633 0 291600 -374.09633 -374.09633 4.4424955e-09 5.2320566e-09 6.195298e-09 1.900132e-09 -374.09633 0 291616 -374.09633 -374.09633 8.4046025e-10 -3.7645613e-10 1.5277693e-09 1.3700675e-09 -374.09633 0 Loop time of 1.45829 on 1 procs for 1232 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 = -373.897434393 -374.096327388 -374.096327388 Force two-norm initial, final = 6.02703 3.10981e-12 Force max component initial, final = 4.36705 2.00351e-12 Final line search alpha, max atom move = 1 2.00351e-12 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3255 | 1.3255 | 1.3255 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026942 | 0.026942 | 0.026942 | 0.0 | 1.85 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.09 Other | | 0.1042 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291616 -373.30056 -373.30056 2374.894 3906.7794 827.45662 2390.446 -373.30056 0 291700 -373.93641 -373.93641 160.32753 9.4121707 218.70754 252.86287 -373.93641 0 291800 -373.95428 -373.95428 54.080423 116.43631 0.68143248 45.123524 -373.95428 0 291900 -373.95696 -373.95696 -33.516271 26.841082 -68.120361 -59.269534 -373.95696 0 292000 -373.9571 -373.9571 0.22871608 3.2568944 -0.61826165 -1.9524845 -373.9571 0 292100 -373.95711 -373.95711 -0.3004865 0.12259185 -0.6873701 -0.33668126 -373.95711 0 292200 -373.95711 -373.95711 0.0006557387 0.0092922985 -0.01345101 0.0061259274 -373.95711 0 292300 -373.95711 -373.95711 0.0022092979 0.0036685817 0.0029377804 2.1531453e-05 -373.95711 0 292400 -373.95711 -373.95711 3.7544017e-07 9.1879005e-07 -1.5287577e-06 1.7362882e-06 -373.95711 0 292451 -373.95711 -373.95711 -1.6992487e-08 -8.9707963e-09 -2.43257e-08 -1.7680964e-08 -373.95711 0 Loop time of 1.04937 on 1 procs for 835 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 = -373.300563973 -373.957111802 -373.957111802 Force two-norm initial, final = 6.34338 4.40372e-11 Force max component initial, final = 5.11914 3.21083e-11 Final line search alpha, max atom move = 1 3.21083e-11 Iterations, force evaluations = 835 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.895 | 0.895 | 0.895 | 0.0 | 85.29 Neigh | 0.057929 | 0.057929 | 0.057929 | 0.0 | 5.52 Comm | 0.025036 | 0.025036 | 0.025036 | 0.0 | 2.39 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.09 Other | | 0.07023 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 102 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292451 -373.87728 -373.87728 828.69094 1044.3117 213.29225 1228.4689 -373.87728 0 292500 -374.19173 -374.19173 -616.74926 -526.93287 -190.84262 -1132.4723 -374.19173 0 292600 -374.27363 -374.27363 393.57339 278.95796 680.92197 220.84026 -374.27363 0 292700 -374.28938 -374.28938 82.508094 150.10872 6.5140696 90.901491 -374.28938 0 292800 -374.28972 -374.28972 2.2632624 1.863364 4.5368383 0.38958481 -374.28972 0 292900 -374.28977 -374.28977 0.31131238 3.0506899 -1.9307481 -0.18600464 -374.28977 0 293000 -374.28978 -374.28978 0.14745578 0.11524502 0.25657184 0.070550487 -374.28978 0 293100 -374.28978 -374.28978 0.01144525 0.021587735 0.0028246691 0.0099233457 -374.28978 0 293200 -374.28978 -374.28978 -0.002151489 -0.0028621314 0.0012545537 -0.0048468892 -374.28978 0 293300 -374.28978 -374.28978 2.9492285e-07 1.9994312e-06 -2.809201e-06 1.6945384e-06 -374.28978 0 293320 -374.28978 -374.28978 -7.4918518e-07 -4.3215877e-07 -1.2185397e-06 -5.9685702e-07 -374.28978 0 Loop time of 1.06731 on 1 procs for 869 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 = -373.877284705 -374.289778678 -374.289778678 Force two-norm initial, final = 2.44981 1.88556e-09 Force max component initial, final = 1.62015 1.61064e-09 Final line search alpha, max atom move = 1 1.61064e-09 Iterations, force evaluations = 869 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92404 | 0.92404 | 0.92404 | 0.0 | 86.58 Neigh | 0.048046 | 0.048046 | 0.048046 | 0.0 | 4.50 Comm | 0.021955 | 0.021955 | 0.021955 | 0.0 | 2.06 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.10 Other | | 0.07208 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2627 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17764 ave 17764 max 17764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17764 Ave neighs/atom = 153.138 Neighbor list builds = 93 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293320 -374.4071 -374.4071 -512.8686 -486.2616 -14.418741 -1037.9255 -374.4071 0 293400 -374.59592 -374.59592 39.490504 351.22742 367.10443 -599.86034 -374.59592 0 293500 -374.59965 -374.59965 27.082118 59.761579 3.5349645 17.949811 -374.59965 0 293600 -374.59972 -374.59972 6.494562 10.329896 -2.2995736 11.453363 -374.59972 0 293700 -374.59974 -374.59974 0.97455516 1.8009904 -0.5432763 1.6659514 -374.59974 0 293800 -374.59974 -374.59974 -0.018559344 -0.011948233 -0.013282798 -0.030447 -374.59974 0 293900 -374.59974 -374.59974 -4.2912433e-05 -3.9175909e-05 -1.172994e-05 -7.7831449e-05 -374.59974 0 293922 -374.59974 -374.59974 -3.3489162e-05 8.564635e-05 -0.00012271298 -6.3400853e-05 -374.59974 0 Loop time of 0.728544 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.407102826 -374.599736623 -374.599736623 Force two-norm initial, final = 1.92912 2.15524e-07 Force max component initial, final = 1.3717 1.61272e-07 Final line search alpha, max atom move = 1 1.61272e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63767 | 0.63767 | 0.63767 | 0.0 | 87.53 Neigh | 0.027 | 0.027 | 0.027 | 0.0 | 3.71 Comm | 0.014538 | 0.014538 | 0.014538 | 0.0 | 2.00 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.10 Other | | 0.04853 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18036 ave 18036 max 18036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18036 Ave neighs/atom = 155.483 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293922 -374.94762 -374.94762 -850.54392 -625.58371 -81.251932 -1844.7961 -374.94762 0 294000 -375.08669 -375.08669 -16.916069 -134.63655 155.91222 -72.023879 -375.08669 0 294100 -375.08739 -375.08739 -2.2651466 -1.8229601 -5.6502493 0.67776961 -375.08739 0 294200 -375.08745 -375.08745 -0.4886355 -1.3341319 -0.45043422 0.3186596 -375.08745 0 294300 -375.08745 -375.08745 -0.015724989 -0.051900603 0.021038379 -0.016312744 -375.08745 0 294400 -375.08745 -375.08745 -0.0015976718 -0.0019494171 -0.0015892925 -0.0012543058 -375.08745 0 294500 -375.08745 -375.08745 -8.1804964e-07 -1.7500956e-06 -4.1012236e-07 -2.9393098e-07 -375.08745 0 294600 -375.08745 -375.08745 6.762889e-09 9.0850702e-09 6.4452737e-09 4.7583231e-09 -375.08745 0 294660 -375.08745 -375.08745 2.4033438e-09 2.7516121e-09 2.8365216e-09 1.6218977e-09 -375.08745 0 Loop time of 0.863248 on 1 procs for 738 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 = -374.947615299 -375.087452786 -375.087452786 Force two-norm initial, final = 2.88305 6.18951e-12 Force max component initial, final = 2.42504 3.71903e-12 Final line search alpha, max atom move = 1 3.71903e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78369 | 0.78369 | 0.78369 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016018 | 0.016018 | 0.016018 | 0.0 | 1.86 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.10 Other | | 0.06252 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17676 ave 17676 max 17676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17676 Ave neighs/atom = 152.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294660 -375.02179 -375.02179 -151.9766 342.83452 -348.22066 -450.54365 -375.02179 0 294700 -375.04975 -375.04975 -7.0207553 -7.0743379 -21.99916 8.0112324 -375.04975 0 294800 -375.0507 -375.0507 6.4493417 14.060428 -15.396028 20.683626 -375.0507 0 294900 -375.05072 -375.05072 -0.19904387 -1.7377759 -0.54873479 1.6893791 -375.05072 0 295000 -375.05072 -375.05072 0.080826625 0.085076298 0.091517658 0.065885919 -375.05072 0 295100 -375.05072 -375.05072 9.6133607e-05 0.00010148335 -0.0004612699 0.00064818737 -375.05072 0 295200 -375.05072 -375.05072 8.9911928e-08 -1.4090057e-07 -3.5076381e-07 7.6140016e-07 -375.05072 0 295278 -375.05072 -375.05072 -6.4038266e-10 -1.2318079e-09 -3.9926999e-10 -2.9007011e-10 -375.05072 0 Loop time of 0.722596 on 1 procs for 618 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 = -375.021787626 -375.050722343 -375.050722343 Force two-norm initial, final = 1.11113 3.03613e-12 Force max component initial, final = 0.590722 1.615e-12 Final line search alpha, max atom move = 1 1.615e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65975 | 0.65975 | 0.65975 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013169 | 0.013169 | 0.013169 | 0.0 | 1.82 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.18 Other | | 0.04831 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17712 ave 17712 max 17712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17712 Ave neighs/atom = 152.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295278 -375.43704 -375.43704 -930.69672 -645.90557 -47.894211 -2098.2904 -375.43704 0 295300 -375.56443 -375.56443 373.03111 1275.7636 -396.58675 239.91643 -375.56443 0 295400 -375.58556 -375.58556 -56.34032 28.585155 -48.22687 -149.37925 -375.58556 0 295500 -375.586 -375.586 3.2589246 -12.220729 -5.3512498 27.348752 -375.586 0 295600 -375.58604 -375.58604 -0.37298112 -0.91438655 1.2158543 -1.4204111 -375.58604 0 295700 -375.58604 -375.58604 -0.11469068 0.03195317 -0.18029431 -0.19573089 -375.58604 0 295800 -375.58604 -375.58604 -0.072495101 -0.088405857 -0.088993762 -0.040085683 -375.58604 0 295900 -375.58604 -375.58604 -0.071247948 -0.083150701 -0.076731727 -0.053861416 -375.58604 0 296000 -375.58604 -375.58604 -0.011567651 -0.0067705344 -0.017530693 -0.010401724 -375.58604 0 296015 -375.58604 -375.58604 -8.7399046e-06 -0.025684102 0.0031106569 0.022547226 -375.58604 0 Loop time of 0.896361 on 1 procs for 737 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 = -375.437044735 -375.586036409 -375.586036409 Force two-norm initial, final = 3.12184 4.64861e-05 Force max component initial, final = 2.74983 3.34531e-05 Final line search alpha, max atom move = 1 3.34531e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78656 | 0.78656 | 0.78656 | 0.0 | 87.75 Neigh | 0.030419 | 0.030419 | 0.030419 | 0.0 | 3.39 Comm | 0.017638 | 0.017638 | 0.017638 | 0.0 | 1.97 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.09 Other | | 0.06075 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18024 ave 18024 max 18024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18024 Ave neighs/atom = 155.379 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296015 -375.96674 -375.96674 -1454.6385 -1762.4345 -400.38847 -2201.0926 -375.96674 0 296100 -376.11763 -376.11763 41.268652 81.96956 34.301748 7.5346487 -376.11763 0 296200 -376.11901 -376.11901 -11.414773 -15.462504 -14.304972 -4.4768443 -376.11901 0 296300 -376.11903 -376.11903 2.0406006 1.2420168 4.351102 0.528683 -376.11903 0 296400 -376.11903 -376.11903 -0.67607237 -0.884054 -1.0986945 -0.045468571 -376.11903 0 296500 -376.11903 -376.11903 6.9145358e-05 0.00038809721 -0.00067992899 0.00049926785 -376.11903 0 296600 -376.11903 -376.11903 -8.4674928e-07 -1.8689793e-05 5.8894634e-06 1.0260082e-05 -376.11903 0 296700 -376.11903 -376.11903 1.9250975e-09 3.6297661e-08 -3.3652098e-08 3.1297289e-09 -376.11903 0 296737 -376.11903 -376.11903 -8.2182361e-09 -1.6487803e-08 -1.1824189e-09 -6.984487e-09 -376.11903 0 Loop time of 0.862093 on 1 procs for 722 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 = -375.966744199 -376.119033511 -376.119033511 Force two-norm initial, final = 3.91672 2.52012e-11 Force max component initial, final = 2.87414 2.14572e-11 Final line search alpha, max atom move = 1 2.14572e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78559 | 0.78559 | 0.78559 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015797 | 0.015797 | 0.015797 | 0.0 | 1.83 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 0.21 Other | | 0.05881 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296737 -376.41704 -376.41704 -1174.3599 -1852.906 -353.34787 -1316.8257 -376.41704 0 296800 -376.55126 -376.55126 -108.07533 -138.3558 -121.86485 -64.005349 -376.55126 0 296900 -376.55319 -376.55319 18.907959 7.6449083 25.285269 23.7937 -376.55319 0 297000 -376.55326 -376.55326 -0.64287401 -0.0014670971 -1.4945739 -0.43258102 -376.55326 0 297100 -376.55326 -376.55326 -0.032316858 -0.060838397 -0.010578539 -0.025533639 -376.55326 0 297200 -376.55326 -376.55326 -0.00023709807 -0.00025997845 -0.00014909873 -0.00030221704 -376.55326 0 297300 -376.55326 -376.55326 1.0568737e-07 6.5776614e-08 1.5868354e-07 9.260196e-08 -376.55326 0 297372 -376.55326 -376.55326 -5.0893464e-09 -4.6236671e-09 -4.8015538e-09 -5.8428182e-09 -376.55326 0 Loop time of 0.761394 on 1 procs for 635 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 = -376.417035668 -376.55326047 -376.55326047 Force two-norm initial, final = 3.23429 1.2254e-11 Force max component initial, final = 2.41002 7.57796e-12 Final line search alpha, max atom move = 1 7.57796e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69466 | 0.69466 | 0.69466 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014124 | 0.014124 | 0.014124 | 0.0 | 1.86 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.09 Other | | 0.05179 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17860 ave 17860 max 17860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17860 Ave neighs/atom = 153.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297372 -376.76348 -376.76348 -1260.2841 -2010.2832 -664.71297 -1105.856 -376.76348 0 297400 -376.87549 -376.87549 255.35903 119.5823 529.84362 116.65116 -376.87549 0 297500 -376.88231 -376.88231 30.84118 101.53904 32.691277 -41.706778 -376.88231 0 297600 -376.88243 -376.88243 -2.4929005 5.9921024 -9.9124502 -3.5583537 -376.88243 0 297700 -376.88244 -376.88244 3.0488914 1.3866373 3.7195242 4.0405127 -376.88244 0 297800 -376.88244 -376.88244 0.001509841 0.00073044631 0.003765844 3.3232725e-05 -376.88244 0 297855 -376.88244 -376.88244 -7.4281505e-05 5.6618638e-05 -0.00015246553 -0.00012699762 -376.88244 0 Loop time of 0.554904 on 1 procs for 483 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 = -376.763476992 -376.882436384 -376.882436384 Force two-norm initial, final = 3.33814 6.24712e-07 Force max component initial, final = 2.60505 1.96858e-07 Final line search alpha, max atom move = 1 1.96858e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50527 | 0.50527 | 0.50527 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010373 | 0.010373 | 0.010373 | 0.0 | 1.87 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.03858 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 154.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297855 -377.05675 -377.05675 -1330.9696 -1899.9317 -763.64979 -1329.3274 -377.05675 0 297900 -377.16051 -377.16051 -169.69106 32.458976 -712.91962 171.38747 -377.16051 0 298000 -377.17061 -377.17061 -5.2548185 46.226639 -43.9543 -18.036795 -377.17061 0 298100 -377.17117 -377.17117 1.7382829 3.3151971 -6.21394 8.1135914 -377.17117 0 298200 -377.17117 -377.17117 -0.097292027 -0.089846691 -0.080783809 -0.12124558 -377.17117 0 298300 -377.17117 -377.17117 -0.0045872494 0.0040933761 -0.0054016818 -0.012453443 -377.17117 0 298400 -377.17117 -377.17117 0.00031243146 0.0003463814 0.00044785359 0.0001430594 -377.17117 0 298500 -377.17117 -377.17117 -6.8108937e-08 -4.3046934e-06 -3.0169583e-07 4.4020624e-06 -377.17117 0 298600 -377.17117 -377.17117 -8.3389954e-08 -5.4531495e-09 -1.8347207e-07 -6.1244639e-08 -377.17117 0 298613 -377.17117 -377.17117 1.4454077e-07 8.0234996e-08 2.1721123e-07 1.3617607e-07 -377.17117 0 Loop time of 0.888585 on 1 procs for 758 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 = -377.0567474 -377.171172517 -377.171172517 Force two-norm initial, final = 3.37466 3.48149e-10 Force max component initial, final = 2.45318 2.79267e-10 Final line search alpha, max atom move = 1 2.79267e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81 | 0.81 | 0.81 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01655 | 0.01655 | 0.01655 | 0.0 | 1.86 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.11 Other | | 0.06088 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17884 ave 17884 max 17884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17884 Ave neighs/atom = 154.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298613 -377.34725 -377.34725 -1321.4127 -1227.0398 -985.01641 -1752.182 -377.34725 0 298700 -377.45998 -377.45998 -24.722148 34.788979 -149.17912 40.223702 -377.45998 0 298800 -377.46498 -377.46498 -5.1227876 -4.7803921 -13.868939 3.2809685 -377.46498 0 298900 -377.46551 -377.46551 0.64121613 0.12618703 1.0651052 0.73235619 -377.46551 0 299000 -377.46551 -377.46551 -0.50792657 -1.1951151 0.056104149 -0.3847688 -377.46551 0 299100 -377.46551 -377.46551 -0.11522371 0.076178216 -0.25168051 -0.17016882 -377.46551 0 299200 -377.46551 -377.46551 -0.16196969 -0.22516909 -0.251597 -0.0091429869 -377.46551 0 299300 -377.46551 -377.46551 -0.10548601 -0.014264152 -0.18573677 -0.11645712 -377.46551 0 299400 -377.46551 -377.46551 -0.00094648418 -0.0002103641 -0.0012713518 -0.0013577366 -377.46551 0 299432 -377.46551 -377.46551 -0.00010298888 -8.0964231e-05 -0.0002565115 2.8509079e-05 -377.46551 0 Loop time of 0.941262 on 1 procs for 819 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 = -377.347246855 -377.465511471 -377.465511471 Force two-norm initial, final = 3.25036 4.85438e-07 Force max component initial, final = 2.25331 3.28441e-07 Final line search alpha, max atom move = 1 3.28441e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85443 | 0.85443 | 0.85443 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017544 | 0.017544 | 0.017544 | 0.0 | 1.86 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.10 Other | | 0.06821 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17956 ave 17956 max 17956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17956 Ave neighs/atom = 154.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299432 -377.70597 -377.70597 -1379.5334 -869.39519 -1102.3371 -2166.8679 -377.70597 0 299500 -377.8462 -377.8462 118.76651 23.660154 68.649954 263.98943 -377.8462 0 299600 -377.85518 -377.85518 21.849244 43.089829 23.396282 -0.93838054 -377.85518 0 299700 -377.85529 -377.85529 -1.2242652 5.9994492 4.6201195 -14.292364 -377.85529 0 299800 -377.8553 -377.8553 0.26906876 0.88976067 -0.58784702 0.50529262 -377.8553 0 299900 -377.8553 -377.8553 0.20496165 0.42844051 0.26430486 -0.077860402 -377.8553 0 300000 -377.8553 -377.8553 0.15441704 0.22169835 0.10618327 0.13536951 -377.8553 0 300100 -377.8553 -377.8553 0.10056698 -0.0019491022 0.015999972 0.28765006 -377.8553 0 300200 -377.8553 -377.8553 -0.00827778 -0.006085858 -0.011328217 -0.0074192653 -377.8553 0 300261 -377.8553 -377.8553 1.4553734e-05 -2.7321454e-06 5.4152944e-05 -7.7595962e-06 -377.8553 0 Loop time of 1.00263 on 1 procs for 829 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.705968504 -377.855302573 -377.855302573 Force two-norm initial, final = 3.56226 1.22675e-07 Force max component initial, final = 2.77452 6.90392e-08 Final line search alpha, max atom move = 1 6.90392e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89183 | 0.89183 | 0.89183 | 0.0 | 88.95 Neigh | 0.021176 | 0.021176 | 0.021176 | 0.0 | 2.11 Comm | 0.019847 | 0.019847 | 0.019847 | 0.0 | 1.98 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.09 Other | | 0.06867 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17972 ave 17972 max 17972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17972 Ave neighs/atom = 154.931 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300261 -378.15544 -378.15544 -1354.8586 -195.03247 -1121.777 -2747.7663 -378.15544 0 300300 -378.33714 -378.33714 59.662416 -251.1403 107.55436 322.57319 -378.33714 0 300400 -378.37548 -378.37548 74.759559 133.16163 -36.929653 128.0467 -378.37548 0 300500 -378.383 -378.383 18.622183 21.561871 2.1983042 32.106372 -378.383 0 300600 -378.38493 -378.38493 24.133577 9.0345302 33.47247 29.89373 -378.38493 0 300700 -378.38514 -378.38514 -2.7073617 -6.4889746 -4.842332 3.2092215 -378.38514 0 300800 -378.38518 -378.38518 -1.4719623 -2.3550905 -1.7044143 -0.35638199 -378.38518 0 300900 -378.38518 -378.38518 -0.37637817 -0.21677507 -0.88174742 -0.030612006 -378.38518 0 301000 -378.38518 -378.38518 -0.40117918 -0.21746523 -0.69644008 -0.28963224 -378.38518 0 301100 -378.38518 -378.38518 0.015973341 0.051287614 0.039320366 -0.042687956 -378.38518 0 301200 -378.38518 -378.38518 0.024237247 0.03292677 0.024917907 0.014867063 -378.38518 0 301300 -378.38518 -378.38518 0.0015835963 0.001974726 0.0016114114 0.0011646515 -378.38518 0 301312 -378.38518 -378.38518 3.8543134e-05 -0.00048564057 0.00038679971 0.00021447026 -378.38518 0 Loop time of 1.29566 on 1 procs for 1051 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 = -378.155444521 -378.385180711 -378.385180711 Force two-norm initial, final = 4.05958 9.39564e-07 Force max component initial, final = 3.50283 6.10256e-07 Final line search alpha, max atom move = 1 6.10256e-07 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1186 | 1.1186 | 1.1186 | 0.0 | 86.33 Neigh | 0.062105 | 0.062105 | 0.062105 | 0.0 | 4.79 Comm | 0.026414 | 0.026414 | 0.026414 | 0.0 | 2.04 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.09 Other | | 0.08715 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18040 ave 18040 max 18040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18040 Ave neighs/atom = 155.517 Neighbor list builds = 118 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301312 -378.80213 -378.80213 -1722.7163 -448.99283 -1351.0408 -3368.1153 -378.80213 0 301400 -379.20693 -379.20693 -149.23826 -369.57107 -102.50104 24.357321 -379.20693 0 301500 -379.22252 -379.22252 -5.9090029 32.156698 -16.748386 -33.13532 -379.22252 0 301600 -379.22283 -379.22283 -4.8876711 -5.4848457 -9.0450884 -0.13307902 -379.22283 0 301700 -379.22283 -379.22283 0.12484309 0.21163075 -0.0048206729 0.16771919 -379.22283 0 301781 -379.22283 -379.22283 -0.0057909762 -0.029588214 0.0091375568 0.0030777283 -379.22283 0 Loop time of 0.578649 on 1 procs for 469 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 = -378.802127519 -379.22283102 -379.22283102 Force two-norm initial, final = 5.00193 3.91159e-05 Force max component initial, final = 4.26421 3.69279e-05 Final line search alpha, max atom move = 1 3.69279e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5274 | 0.5274 | 0.5274 | 0.0 | 91.14 Neigh | 0.0026908 | 0.0026908 | 0.0026908 | 0.0 | 0.47 Comm | 0.010418 | 0.010418 | 0.010418 | 0.0 | 1.80 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.09 Other | | 0.03756 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18556 ave 18556 max 18556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18556 Ave neighs/atom = 159.966 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301781 -379.74702 -379.74702 -2520.3417 -2302.2288 -1489.0259 -3769.7705 -379.74702 0 301800 -380.17368 -380.17368 -399.64353 43.02865 -145.67488 -1096.2844 -380.17368 0 301900 -380.2431 -380.2431 146.00333 96.858014 120.6954 220.45658 -380.2431 0 302000 -380.24687 -380.24687 26.039017 59.603063 17.991705 0.52228409 -380.24687 0 302100 -380.24725 -380.24725 3.4666798 7.6062692 10.234664 -7.440894 -380.24725 0 302200 -380.24725 -380.24725 0.74613126 0.30292556 1.4511916 0.48427659 -380.24725 0 302300 -380.24725 -380.24725 -1.2062759e-05 0.0051821907 0.0021264944 -0.0073448734 -380.24725 0 302400 -380.24725 -380.24725 -2.0110206e-05 0.0004019294 0.00013730373 -0.00059956375 -380.24725 0 302443 -380.24725 -380.24725 -3.5812002e-05 -5.6514969e-05 6.7113426e-05 -0.00011803446 -380.24725 0 Loop time of 0.833865 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.747020006 -380.247253277 -380.247253277 Force two-norm initial, final = 6.24778 5.33916e-07 Force max component initial, final = 4.74462 1.49268e-07 Final line search alpha, max atom move = 1 1.49268e-07 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72285 | 0.72285 | 0.72285 | 0.0 | 86.69 Neigh | 0.039041 | 0.039041 | 0.039041 | 0.0 | 4.68 Comm | 0.01624 | 0.01624 | 0.01624 | 0.0 | 1.95 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.09 Other | | 0.05481 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18648 ave 18648 max 18648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18648 Ave neighs/atom = 160.759 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302443 -380.7543 -380.7543 -2480.6155 -3541.8795 -1074.0821 -2825.8851 -380.7543 0 302500 -381.3073 -381.3073 -832.65541 -992.59201 -1495.7199 -9.6543075 -381.3073 0 302600 -383.73485 -383.73485 -598.6451 -1054.3463 -76.976619 -664.61242 -383.73485 0 302700 -383.89363 -383.89363 -42.620877 -47.983359 -42.647425 -37.231849 -383.89363 0 302800 -383.89622 -383.89622 -0.89454983 -0.85127854 -0.27668632 -1.5556846 -383.89622 0 302900 -383.89623 -383.89623 -0.073658588 0.040764249 -0.37185362 0.11011361 -383.89623 0 302980 -383.89623 -383.89623 -0.001520902 0.00041762145 -0.011109902 0.0061295742 -383.89623 0 Loop time of 0.691083 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.75430088 -383.896225468 -383.896225468 Force two-norm initial, final = 6.1981 1.57127e-05 Force max component initial, final = 4.42572 1.34566e-05 Final line search alpha, max atom move = 1 1.34566e-05 Iterations, force evaluations = 537 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60995 | 0.60995 | 0.60995 | 0.0 | 88.26 Neigh | 0.024259 | 0.024259 | 0.024259 | 0.0 | 3.51 Comm | 0.012684 | 0.012684 | 0.012684 | 0.0 | 1.84 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.09 Other | | 0.04344 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19076 ave 19076 max 19076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19076 Ave neighs/atom = 164.448 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302980 -383.96943 -383.96943 -529.22346 -692.47322 -18.059529 -877.13762 -383.96943 0 303000 -384.24691 -384.24691 -188.92086 -523.65336 13.668452 -56.777667 -384.24691 0 303100 -384.25901 -384.25901 -10.989125 -38.52889 -16.292847 21.854364 -384.25901 0 303200 -384.25933 -384.25933 2.2174582 5.0215844 2.496004 -0.86521371 -384.25933 0 303300 -384.25933 -384.25933 0.18401989 0.20966677 -0.42061955 0.76301244 -384.25933 0 303400 -384.25933 -384.25933 0.0047822052 0.0039169465 0.0058982772 0.004531392 -384.25933 0 303442 -384.25933 -384.25933 3.9273883e-05 0.00012352464 9.9837425e-07 -6.70136e-06 -384.25933 0 Loop time of 0.553842 on 1 procs for 462 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 = -383.969433487 -384.259331404 -384.259331404 Force two-norm initial, final = 2.07792 4.44358e-07 Force max component initial, final = 1.06592 1.50248e-07 Final line search alpha, max atom move = 1 1.50248e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50811 | 0.50811 | 0.50811 | 0.0 | 91.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097566 | 0.0097566 | 0.0097566 | 0.0 | 1.76 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.09 Other | | 0.03534 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18876 ave 18876 max 18876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18876 Ave neighs/atom = 162.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303442 -383.63794 -383.63794 1921.3766 1780.6236 1791.7743 2191.7318 -383.63794 0 303500 -383.9326 -383.9326 27.467513 67.390214 18.154759 -3.1424341 -383.9326 0 303600 -383.93807 -383.93807 15.950804 17.270208 32.247725 -1.6655216 -383.93807 0 303700 -383.93808 -383.93808 0.25851061 -0.059463503 -0.73552435 1.5705197 -383.93808 0 303800 -383.93808 -383.93808 0.0032436881 0.0038259857 0.027425034 -0.021519955 -383.93808 0 303900 -383.93808 -383.93808 -1.8619627e-05 -1.4485564e-05 -2.1545471e-05 -1.9827845e-05 -383.93808 0 304000 -383.93808 -383.93808 -2.9605381e-08 -4.0591044e-08 -5.5912082e-09 -4.2633891e-08 -383.93808 0 304100 -383.93808 -383.93808 -4.9290926e-09 -4.3493863e-09 -4.269664e-09 -6.1682275e-09 -383.93808 0 304161 -383.93808 -383.93808 1.8923359e-09 3.4917524e-09 1.902794e-09 2.8246117e-10 -383.93808 0 Loop time of 0.895797 on 1 procs for 719 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 = -383.637939395 -383.938083845 -383.938083845 Force two-norm initial, final = 4.3374 5.22373e-12 Force max component initial, final = 2.65697 4.2585e-12 Final line search alpha, max atom move = 1 4.2585e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80632 | 0.80632 | 0.80632 | 0.0 | 90.01 Neigh | 0.014419 | 0.014419 | 0.014419 | 0.0 | 1.61 Comm | 0.016325 | 0.016325 | 0.016325 | 0.0 | 1.82 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.09 Other | | 0.05776 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18552 ave 18552 max 18552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18552 Ave neighs/atom = 159.931 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304161 -382.75787 -382.75787 3354.4717 2506.8561 2798.8513 4757.7077 -382.75787 0 304200 -383.13337 -383.13337 61.10119 119.26564 -69.318789 133.35672 -383.13337 0 304300 -383.13973 -383.13973 -55.548721 11.983018 -80.342673 -98.286509 -383.13973 0 304400 -383.13987 -383.13987 -1.5711297 1.4728862 -4.6158698 -1.5704055 -383.13987 0 304500 -383.13988 -383.13988 -0.0032000748 0.048310214 -0.053601711 -0.0043087276 -383.13988 0 304600 -383.13988 -383.13988 0.0018262672 0.0016958603 0.002503559 0.0012793824 -383.13988 0 304657 -383.13988 -383.13988 -3.0013666e-05 -3.6732638e-05 -2.7390608e-05 -2.5917752e-05 -383.13988 0 Loop time of 0.647689 on 1 procs for 496 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 = -382.757867743 -383.139881045 -383.139881045 Force two-norm initial, final = 7.59328 6.46566e-08 Force max component initial, final = 5.77466 4.50291e-08 Final line search alpha, max atom move = 1 4.50291e-08 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56178 | 0.56178 | 0.56178 | 0.0 | 86.74 Neigh | 0.032853 | 0.032853 | 0.032853 | 0.0 | 5.07 Comm | 0.012216 | 0.012216 | 0.012216 | 0.0 | 1.89 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.09 Other | | 0.04018 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18444 ave 18444 max 18444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18444 Ave neighs/atom = 159 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304657 -381.73326 -381.73326 4102.0962 3462.755 2851.8245 5991.7091 -381.73326 0 304700 -382.11637 -382.11637 -652.43886 -512.71052 -1209.2467 -235.35941 -382.11637 0 304800 -382.12518 -382.12518 -68.722408 -130.32009 -57.945293 -17.901846 -382.12518 0 304900 -382.12575 -382.12575 -0.084695597 -0.013074077 0.069164826 -0.31017754 -382.12575 0 305000 -382.12575 -382.12575 0.015330124 -0.18819726 0.13396081 0.10022682 -382.12575 0 305100 -382.12575 -382.12575 -9.5318503e-06 -8.7360746e-05 5.5530855e-05 3.2343399e-06 -382.12575 0 305200 -382.12575 -382.12575 -4.4407498e-09 -7.5206525e-09 -1.0418794e-09 -4.7597174e-09 -382.12575 0 305209 -382.12575 -382.12575 3.3242316e-09 7.8148772e-09 1.9487847e-09 2.0903307e-10 -382.12575 0 Loop time of 0.708636 on 1 procs for 552 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 = -381.73326296 -382.125753363 -382.125753363 Force two-norm initial, final = 9.36608 1.87224e-11 Force max component initial, final = 7.29703 9.59524e-12 Final line search alpha, max atom move = 1 9.59524e-12 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6193 | 0.6193 | 0.6193 | 0.0 | 87.39 Neigh | 0.029452 | 0.029452 | 0.029452 | 0.0 | 4.16 Comm | 0.013509 | 0.013509 | 0.013509 | 0.0 | 1.91 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.10 Other | | 0.04556 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 160.897 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305209 -380.59132 -380.59132 5176.1053 7105.809 2474.4992 5948.0078 -380.59132 0 305300 -380.89363 -380.89363 189.3323 195.21425 240.50184 132.28081 -380.89363 0 305400 -380.89495 -380.89495 4.2069367 -12.893932 4.7158376 20.798904 -380.89495 0 305500 -380.89502 -380.89502 -4.8647109 -1.7709894 -8.3884271 -4.4347162 -380.89502 0 305600 -380.89503 -380.89503 0.0032663968 0.024084831 0.014374097 -0.028659737 -380.89503 0 305650 -380.89503 -380.89503 0.0007144296 0.0023056567 0.0061789455 -0.0063413134 -380.89503 0 Loop time of 0.531373 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.591319306 -380.895028583 -380.895028583 Force two-norm initial, final = 11.918 1.13466e-05 Force max component initial, final = 8.70298 7.80818e-06 Final line search alpha, max atom move = 1 7.80818e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4855 | 0.4855 | 0.4855 | 0.0 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097179 | 0.0097179 | 0.0097179 | 0.0 | 1.83 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.09 Other | | 0.03558 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18624 ave 18624 max 18624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18624 Ave neighs/atom = 160.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305650 -378.85682 -378.85682 6342.7553 11669.54 2135.5186 5223.207 -378.85682 0 305700 -379.15151 -379.15151 -38.808384 -122.82857 -61.503683 67.907099 -379.15151 0 305800 -379.16109 -379.16109 13.000933 13.069244 14.439152 11.494403 -379.16109 0 305900 -379.18813 -379.18813 -120.26175 736.68093 -508.53474 -588.93144 -379.18813 0 306000 -379.40727 -379.40727 255.24532 462.45716 -77.326335 380.60513 -379.40727 0 306100 -379.42866 -379.42866 -58.641842 -95.546686 -12.635329 -67.74351 -379.42866 0 306200 -379.43482 -379.43482 83.046955 67.73467 103.7648 77.641395 -379.43482 0 306300 -379.4355 -379.4355 -25.848379 -9.9931945 -26.443177 -41.108765 -379.4355 0 306400 -379.43555 -379.43555 -1.2723442 0.35547116 -0.23698084 -3.9355231 -379.43555 0 306500 -379.43555 -379.43555 0.39817784 0.81898469 0.44603474 -0.070485892 -379.43555 0 306600 -379.43555 -379.43555 0.16038723 -0.0062193202 0.091385829 0.39599519 -379.43555 0 306637 -379.43555 -379.43555 -0.028869011 0.010637947 -0.0090656082 -0.08817937 -379.43555 0 Loop time of 1.21282 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.85681666 -379.43555495 -379.43555495 Force two-norm initial, final = 16.0866 0.000119607 Force max component initial, final = 14.4046 0.000109209 Final line search alpha, max atom move = 1 0.000109209 Iterations, force evaluations = 987 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0674 | 1.0674 | 1.0674 | 0.0 | 88.01 Neigh | 0.039644 | 0.039644 | 0.039644 | 0.0 | 3.27 Comm | 0.02323 | 0.02323 | 0.02323 | 0.0 | 1.92 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.09 Other | | 0.08124 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18112 ave 18112 max 18112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18112 Ave neighs/atom = 156.138 Neighbor list builds = 76 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306637 -377.89822 -377.89822 4825.3753 8457.9656 1073.4827 4944.6777 -377.89822 0 306700 -378.65059 -378.65059 302.25937 848.20331 -136.68841 195.2632 -378.65059 0 306800 -378.68854 -378.68854 -428.78591 -732.99116 -210.44317 -342.92341 -378.68854 0 306900 -378.69127 -378.69127 -8.1897812 -18.24341 -15.005751 8.6798177 -378.69127 0 307000 -378.69154 -378.69154 -0.38736928 -0.20848721 0.22787817 -1.1814988 -378.69154 0 307100 -378.69154 -378.69154 -0.28581289 -0.33610275 -0.37121663 -0.15011928 -378.69154 0 307200 -378.69154 -378.69154 -0.42319934 -0.26109221 -0.60765461 -0.40085119 -378.69154 0 307300 -378.69154 -378.69154 -0.076692476 -0.10868412 -0.13195262 0.010559314 -378.69154 0 307400 -378.69154 -378.69154 0.0058372038 0.048120258 -0.039654158 0.0090455119 -378.69154 0 307500 -378.69154 -378.69154 0.00020661867 -0.00072813619 -0.00040906009 0.0017570523 -378.69154 0 307515 -378.69154 -378.69154 7.9641229e-05 0.001550141 -0.0014655383 0.00015432103 -378.69154 0 Loop time of 1.05124 on 1 procs for 878 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 = -377.898215208 -378.69153703 -378.69153703 Force two-norm initial, final = 12.546 2.74817e-06 Force max component initial, final = 10.661 1.98464e-06 Final line search alpha, max atom move = 1 1.98464e-06 Iterations, force evaluations = 878 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96008 | 0.96008 | 0.96008 | 0.0 | 91.33 Neigh | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.05 Comm | 0.018576 | 0.018576 | 0.018576 | 0.0 | 1.77 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.09 Other | | 0.0709 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307515 -377.69501 -377.69501 3450.3352 4831.4142 754.9387 4764.6526 -377.69501 0 307600 -378.02037 -378.02037 85.094985 118.11821 179.89676 -42.73002 -378.02037 0 307700 -378.03083 -378.03083 -54.097507 -19.556061 -117.27563 -25.460827 -378.03083 0 307800 -378.03169 -378.03169 3.2972776 2.769997 2.9317318 4.190104 -378.03169 0 307900 -378.0317 -378.0317 -0.014595974 -0.069700339 -0.30985571 0.33576812 -378.0317 0 308000 -378.0317 -378.0317 0.022034692 0.016669457 0.03369918 0.015735438 -378.0317 0 308031 -378.0317 -378.0317 -0.0037103804 -0.018395268 0.0095976738 -0.0023335472 -378.0317 0 Loop time of 0.648385 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 = energy tolerance Energy initial, next-to-last, final = -377.695005481 -378.031698792 -378.031698792 Force two-norm initial, final = 8.92732 2.89191e-05 Force max component initial, final = 6.17001 2.36547e-05 Final line search alpha, max atom move = 1 2.36547e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55334 | 0.55334 | 0.55334 | 0.0 | 85.34 Neigh | 0.037067 | 0.037067 | 0.037067 | 0.0 | 5.72 Comm | 0.012953 | 0.012953 | 0.012953 | 0.0 | 2.00 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.09 Other | | 0.04424 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2613 ave 2613 max 2613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308031 -376.98884 -376.98884 2538.4312 2385.5043 604.6128 4625.1766 -376.98884 0 308100 -377.27395 -377.27395 -223.13195 -251.637 -369.35244 -48.406413 -377.27395 0 308200 -377.29117 -377.29117 112.39505 85.486253 135.22079 116.47809 -377.29117 0 308300 -377.29345 -377.29345 -19.571015 -36.050062 5.2847703 -27.947753 -377.29345 0 308400 -377.29347 -377.29347 3.7876209 2.3991519 5.6702178 3.2934931 -377.29347 0 308500 -377.29347 -377.29347 -0.10950783 -0.28312361 0.046429767 -0.091829636 -377.29347 0 308600 -377.29347 -377.29347 -0.046830737 -0.18527324 -0.070105921 0.11488695 -377.29347 0 308700 -377.29347 -377.29347 0.0088642855 -0.010667272 0.023690841 0.013569288 -377.29347 0 308800 -377.29347 -377.29347 3.6879413e-06 -7.4820118e-06 5.1123629e-05 -3.2577793e-05 -377.29347 0 308900 -377.29347 -377.29347 -2.4719231e-08 4.3472284e-08 1.6246785e-07 -2.8009783e-07 -377.29347 0 308954 -377.29347 -377.29347 1.7439215e-08 2.2225575e-08 6.5675307e-09 2.3524539e-08 -377.29347 0 Loop time of 1.15344 on 1 procs for 923 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 = -376.988842587 -377.293474749 -377.293474749 Force two-norm initial, final = 7.03839 4.34831e-11 Force max component initial, final = 5.94731 3.02005e-11 Final line search alpha, max atom move = 1 3.02005e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 87.17 Neigh | 0.045265 | 0.045265 | 0.045265 | 0.0 | 3.92 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 2.00 Output | 0.0036714 | 0.0036714 | 0.0036714 | 0.0 | 0.32 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.09 Other | | 0.07491 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308954 -376.32795 -376.32795 2184.3712 1485.9514 459.66096 4607.5012 -376.32795 0 309000 -376.57072 -376.57072 -72.223383 10.752101 105.86369 -333.28594 -376.57072 0 309100 -376.59872 -376.59872 89.436686 222.99349 222.59843 -177.28186 -376.59872 0 309200 -376.60108 -376.60108 12.987226 15.194463 -12.678552 36.445768 -376.60108 0 309300 -376.60134 -376.60134 5.13412 10.378132 -1.9913963 7.0156246 -376.60134 0 309400 -376.60139 -376.60139 -0.06715759 -0.025318721 -0.059635441 -0.11651861 -376.60139 0 309500 -376.60139 -376.60139 -0.016426362 -0.016497321 0.0035491513 -0.036330916 -376.60139 0 309538 -376.60139 -376.60139 -0.0074174073 0.0068049068 -0.017618723 -0.011438406 -376.60139 0 Loop time of 0.748318 on 1 procs for 584 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 = -376.327953245 -376.601392879 -376.601392879 Force two-norm initial, final = 6.62049 3.11565e-05 Force max component initial, final = 5.95267 2.2851e-05 Final line search alpha, max atom move = 1 2.2851e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63175 | 0.63175 | 0.63175 | 0.0 | 84.42 Neigh | 0.051075 | 0.051075 | 0.051075 | 0.0 | 6.83 Comm | 0.015991 | 0.015991 | 0.015991 | 0.0 | 2.14 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.09 Other | | 0.04871 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 98 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309538 -375.84017 -375.84017 1695.8606 881.47281 298.88685 3907.2222 -375.84017 0 309600 -376.02988 -376.02988 32.272409 79.553246 -61.775504 79.039486 -376.02988 0 309700 -376.04399 -376.04399 23.858775 35.388157 23.929366 12.258803 -376.04399 0 309800 -376.04416 -376.04416 -13.593021 -32.086429 -20.848466 12.155832 -376.04416 0 309900 -376.04418 -376.04418 0.024812473 1.991749 -2.159901 0.24258941 -376.04418 0 310000 -376.04418 -376.04418 0.011987037 0.009527713 0.013231307 0.01320209 -376.04418 0 310100 -376.04418 -376.04418 0.0007439831 0.00051930844 0.0011111897 0.00060145111 -376.04418 0 310189 -376.04418 -376.04418 -1.1135692e-05 -1.3692909e-05 -8.2256963e-06 -1.148847e-05 -376.04418 0 Loop time of 0.808408 on 1 procs for 651 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 = -375.84016808 -376.044184998 -376.044184998 Force two-norm initial, final = 5.56404 2.75788e-08 Force max component initial, final = 5.07107 1.78804e-08 Final line search alpha, max atom move = 1 1.78804e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70155 | 0.70155 | 0.70155 | 0.0 | 86.78 Neigh | 0.033384 | 0.033384 | 0.033384 | 0.0 | 4.13 Comm | 0.016486 | 0.016486 | 0.016486 | 0.0 | 2.04 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.09 Other | | 0.05604 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18004 ave 18004 max 18004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18004 Ave neighs/atom = 155.207 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310189 -375.52989 -375.52989 1336.0857 721.71644 260.92033 3025.6205 -375.52989 0 310200 -375.63584 -375.63584 -1214.4391 -1649.0099 -519.16231 -1475.1451 -375.63584 0 310300 -375.68684 -375.68684 127.83226 38.418265 245.47344 99.605065 -375.68684 0 310400 -375.68976 -375.68976 -13.885786 -29.101002 -5.4717639 -7.0845938 -375.68976 0 310500 -375.68989 -375.68989 3.3246663 2.2109815 2.0400158 5.7230016 -375.68989 0 310600 -375.6899 -375.6899 -0.22727328 -0.51437354 -0.019331635 -0.14811467 -375.6899 0 310700 -375.6899 -375.6899 0.060000933 0.038797262 0.051664613 0.089540924 -375.6899 0 310800 -375.6899 -375.6899 -0.00075497347 -0.00036828594 -0.001940723 4.4088504e-05 -375.6899 0 310900 -375.6899 -375.6899 -8.3292898e-05 -4.4592225e-05 -0.00010736437 -9.7922099e-05 -375.6899 0 311000 -375.6899 -375.6899 -1.7193121e-09 -1.2799731e-08 6.0389328e-09 1.6028625e-09 -375.6899 0 311100 -375.6899 -375.6899 -5.8172794e-09 -1.2428327e-08 -1.0311113e-09 -3.9923997e-09 -375.6899 0 311103 -375.6899 -375.6899 5.0721975e-10 4.5730345e-10 1.3971406e-09 -3.3278478e-10 -375.6899 0 Loop time of 1.1068 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.529886388 -375.689902964 -375.689902964 Force two-norm initial, final = 4.41185 3.44762e-12 Force max component initial, final = 3.94429 1.82854e-12 Final line search alpha, max atom move = 1 1.82854e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97482 | 0.97482 | 0.97482 | 0.0 | 88.08 Neigh | 0.034691 | 0.034691 | 0.034691 | 0.0 | 3.13 Comm | 0.022014 | 0.022014 | 0.022014 | 0.0 | 1.99 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.09 Other | | 0.07405 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 67 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311103 -375.43938 -375.43938 845.24779 766.45125 -9.7189608 1779.0111 -375.43938 0 311200 -375.53115 -375.53115 82.894652 -21.993688 177.76507 92.912571 -375.53115 0 311300 -375.5377 -375.5377 -4.1461454 5.5809961 -0.57971198 -17.43972 -375.5377 0 311400 -375.53772 -375.53772 -0.46447629 -0.75105993 -0.35006846 -0.29230049 -375.53772 0 311500 -375.53772 -375.53772 -0.0052025532 -0.026841229 -0.0095851819 0.020818752 -375.53772 0 311600 -375.53772 -375.53772 -0.0001989481 -0.0019940137 0.00053204535 0.000865124 -375.53772 0 311619 -375.53772 -375.53772 0.003706826 0.0051645076 0.003502796 0.0024531744 -375.53772 0 Loop time of 0.608535 on 1 procs for 516 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 = -375.43938158 -375.537723761 -375.537723761 Force two-norm initial, final = 2.86974 9.25736e-06 Force max component initial, final = 2.32892 6.77906e-06 Final line search alpha, max atom move = 1 6.77906e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55434 | 0.55434 | 0.55434 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011528 | 0.011528 | 0.011528 | 0.0 | 1.89 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.10 Other | | 0.04197 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311619 -375.47469 -375.47469 229.75401 274.11815 -181.10135 596.24523 -375.47469 0 311700 -375.53742 -375.53742 -0.95077309 -10.845193 1.232066 6.7608077 -375.53742 0 311800 -375.53913 -375.53913 -0.26417027 2.4721069 0.31732084 -3.5819386 -375.53913 0 311900 -375.53918 -375.53918 -0.76352088 -0.72234171 -1.2557176 -0.31250335 -375.53918 0 312000 -375.53918 -375.53918 -0.06654333 0.018536006 -0.024168215 -0.19399778 -375.53918 0 312100 -375.53918 -375.53918 2.3096168e-05 -0.0003220777 0.00023982986 0.00015153634 -375.53918 0 312151 -375.53918 -375.53918 0.00040529185 0.00029711756 0.00053124648 0.00038751153 -375.53918 0 Loop time of 0.607628 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.474687245 -375.539177866 -375.539177866 Force two-norm initial, final = 1.44768 9.49991e-07 Force max component initial, final = 0.782864 6.98148e-07 Final line search alpha, max atom move = 1 6.98148e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55387 | 0.55387 | 0.55387 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011439 | 0.011439 | 0.011439 | 0.0 | 1.88 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.09 Other | | 0.04165 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312151 -375.60516 -375.60516 -473.33678 -262.84959 -341.78998 -815.37076 -375.60516 0 312200 -375.66793 -375.66793 -6.84607 2.0102405 -11.111627 -11.436823 -375.66793 0 312300 -375.66849 -375.66849 -7.7671511 -6.632321 -12.071009 -4.5981234 -375.66849 0 312400 -375.66852 -375.66852 1.7658568 1.0421093 3.2222698 1.0331913 -375.66852 0 312500 -375.66852 -375.66852 0.04227791 -0.024552816 0.075979289 0.075407257 -375.66852 0 312556 -375.66852 -375.66852 -4.268232e-05 -0.0016122137 0.00089011717 0.00059404954 -375.66852 0 Loop time of 0.489868 on 1 procs for 405 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 = -375.605158208 -375.66851803 -375.66851803 Force two-norm initial, final = 1.6165 3.61334e-06 Force max component initial, final = 1.07164 2.11902e-06 Final line search alpha, max atom move = 1 2.11902e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44717 | 0.44717 | 0.44717 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090532 | 0.0090532 | 0.0090532 | 0.0 | 1.85 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.09 Other | | 0.03311 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312556 -375.83933 -375.83933 -868.41668 -411.32045 -479.71993 -1714.2097 -375.83933 0 312600 -375.91581 -375.91581 0.79045427 -48.694336 65.619196 -14.553498 -375.91581 0 312700 -375.91783 -375.91783 -4.5779891 -14.66321 12.457275 -11.528032 -375.91783 0 312800 -375.91792 -375.91792 0.25614049 3.1535032 1.4295222 -3.8146039 -375.91792 0 312900 -375.91792 -375.91792 -0.38220332 -0.53495029 -0.10125136 -0.51040831 -375.91792 0 313000 -375.91792 -375.91792 0.039356962 0.038597887 0.050640939 0.028832061 -375.91792 0 313100 -375.91792 -375.91792 0.021303057 0.0088657185 0.034583284 0.020460168 -375.91792 0 313200 -375.91792 -375.91792 0.00070034075 0.0022856577 -0.00051303144 0.00032839604 -375.91792 0 313300 -375.91792 -375.91792 2.5650698e-07 3.4215395e-06 -1.0835924e-06 -1.5684261e-06 -375.91792 0 313393 -375.91792 -375.91792 1.383521e-09 4.4157964e-09 -1.518706e-10 -1.1336282e-10 -375.91792 0 Loop time of 0.984038 on 1 procs for 837 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 = -375.839330882 -375.917921137 -375.917921137 Force two-norm initial, final = 2.62374 1.071e-11 Force max component initial, final = 2.25173 5.78908e-12 Final line search alpha, max atom move = 1 5.78908e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89299 | 0.89299 | 0.89299 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018578 | 0.018578 | 0.018578 | 0.0 | 1.89 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0046411 | 0.0046411 | 0.0046411 | 0.0 | 0.47 Other | | 0.06767 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17748 ave 17748 max 17748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17748 Ave neighs/atom = 153 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313393 -376.18469 -376.18469 -1338.0733 -877.04129 -798.67833 -2338.5004 -376.18469 0 313400 -376.25982 -376.25982 -54.385011 -171.00551 118.45671 -110.60623 -376.25982 0 313500 -376.29513 -376.29513 52.112569 95.47321 58.438393 2.4261035 -376.29513 0 313600 -376.29744 -376.29744 4.0723286 4.3778386 4.6373304 3.2018167 -376.29744 0 313700 -376.29746 -376.29746 -4.4061252 -2.0214169 -6.8466789 -4.3502799 -376.29746 0 313800 -376.29747 -376.29747 -0.0098422012 -0.16912566 0.069406826 0.07019223 -376.29747 0 313900 -376.29747 -376.29747 -1.3462611e-07 3.1659938e-07 -8.629909e-07 1.425132e-07 -376.29747 0 313944 -376.29747 -376.29747 8.5488835e-08 8.4283558e-08 -6.8489614e-07 8.5707908e-07 -376.29747 0 Loop time of 0.634444 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.184692414 -376.297465367 -376.297465367 Force two-norm initial, final = 3.6079 1.53314e-09 Force max component initial, final = 3.06431 1.12284e-09 Final line search alpha, max atom move = 1 1.12284e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57735 | 0.57735 | 0.57735 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012129 | 0.012129 | 0.012129 | 0.0 | 1.91 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.10 Other | | 0.04422 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313944 -376.60697 -376.60697 -1575.3932 -1189.0198 -834.9422 -2702.2176 -376.60697 0 314000 -376.74952 -376.74952 -700.70623 -981.43733 -643.75992 -476.92145 -376.74952 0 314100 -376.76012 -376.76012 32.669358 71.567611 61.139786 -34.699323 -376.76012 0 314200 -376.76164 -376.76164 1.8213857 -2.3356181 8.2913275 -0.49155223 -376.76164 0 314300 -376.76172 -376.76172 -0.024297593 0.017300503 -0.55525397 0.46506069 -376.76172 0 314400 -376.76172 -376.76172 -0.074153051 -0.14949164 -0.13618452 0.063217007 -376.76172 0 314500 -376.76172 -376.76172 -0.051113369 -0.1556812 -0.013427073 0.015768167 -376.76172 0 314600 -376.76172 -376.76172 -0.0072756786 -0.021580416 -0.002460828 0.0022142081 -376.76172 0 314700 -376.76172 -376.76172 -0.00084659778 -0.00043179447 -0.00068612653 -0.0014218723 -376.76172 0 314773 -376.76172 -376.76172 -3.7042527e-06 -2.8767199e-06 -1.9326822e-06 -6.3033561e-06 -376.76172 0 Loop time of 0.999002 on 1 procs for 829 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 = -376.606973545 -376.761721353 -376.761721353 Force two-norm initial, final = 4.13739 9.5354e-09 Force max component initial, final = 3.52767 8.23161e-09 Final line search alpha, max atom move = 1 8.23161e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86995 | 0.86995 | 0.86995 | 0.0 | 87.08 Neigh | 0.040338 | 0.040338 | 0.040338 | 0.0 | 4.04 Comm | 0.022234 | 0.022234 | 0.022234 | 0.0 | 2.23 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.10 Other | | 0.06537 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17936 ave 17936 max 17936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17936 Ave neighs/atom = 154.621 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314773 -377.11052 -377.11052 -2013.159 -1945.2003 -1214.5815 -2879.6952 -377.11052 0 314800 -377.23864 -377.23864 30.507524 18.721995 24.444424 48.356154 -377.23864 0 314900 -377.26672 -377.26672 -200.23463 -141.63085 -546.43775 87.364699 -377.26672 0 315000 -377.27055 -377.27055 0.58475855 -7.2568337 7.8861462 1.1249632 -377.27055 0 315100 -377.27059 -377.27059 -0.38465042 -0.48586878 0.16288096 -0.83096345 -377.27059 0 315200 -377.27059 -377.27059 0.2242344 0.13628419 0.24040774 0.29601125 -377.27059 0 315300 -377.27059 -377.27059 4.5520002e-05 -0.00016087748 6.0770796e-05 0.00023666669 -377.27059 0 315400 -377.27059 -377.27059 5.8129901e-06 8.6501391e-06 5.3872323e-06 3.4015989e-06 -377.27059 0 315471 -377.27059 -377.27059 -6.5866318e-08 -4.9964804e-08 -8.1891198e-08 -6.5742952e-08 -377.27059 0 Loop time of 0.848759 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.110524905 -377.270590915 -377.270590915 Force two-norm initial, final = 4.87188 2.40244e-10 Force max component initial, final = 3.74036 1.05812e-10 Final line search alpha, max atom move = 1 1.05812e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74343 | 0.74343 | 0.74343 | 0.0 | 87.59 Neigh | 0.030336 | 0.030336 | 0.030336 | 0.0 | 3.57 Comm | 0.016938 | 0.016938 | 0.016938 | 0.0 | 2.00 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.10 Other | | 0.05709 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17608 ave 17608 max 17608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17608 Ave neighs/atom = 151.793 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315471 -377.58929 -377.58929 -1811.1246 -2322.654 -984.57137 -2126.1485 -377.58929 0 315500 -377.70982 -377.70982 -389.70355 -737.97986 -45.359065 -385.77172 -377.70982 0 315600 -377.78875 -377.78875 -174.1378 -154.23498 -545.4714 177.29298 -377.78875 0 315700 -380.40788 -380.40788 -76.778681 151.99386 -101.37313 -280.95677 -380.40788 0 315800 -380.54549 -380.54549 44.018824 44.698099 62.780594 24.577779 -380.54549 0 315900 -380.55576 -380.55576 -3.714919 -14.560454 0.35606263 3.0596346 -380.55576 0 316000 -380.55577 -380.55577 0.011075873 0.093608244 0.051961084 -0.11234171 -380.55577 0 316100 -380.55577 -380.55577 0.00066039574 0.0062823594 0.0045285699 -0.0088297421 -380.55577 0 316200 -380.55577 -380.55577 4.0247368e-06 4.5174506e-06 5.8594966e-06 1.6972633e-06 -380.55577 0 316300 -380.55577 -380.55577 2.3179152e-09 -1.6185125e-09 -7.4606977e-10 9.3183278e-09 -380.55577 0 316315 -380.55577 -380.55577 -8.0111017e-09 2.0045564e-09 -2.7659471e-08 1.6216099e-09 -380.55577 0 Loop time of 1.05194 on 1 procs for 844 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 = -377.58928831 -380.555771657 -380.555771657 Force two-norm initial, final = 4.33258 3.50296e-11 Force max component initial, final = 3.0003 3.45636e-11 Final line search alpha, max atom move = 1 3.45636e-11 Iterations, force evaluations = 844 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90999 | 0.90999 | 0.90999 | 0.0 | 86.51 Neigh | 0.050676 | 0.050676 | 0.050676 | 0.0 | 4.82 Comm | 0.023389 | 0.023389 | 0.023389 | 0.0 | 2.22 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.10 Other | | 0.06668 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18460 ave 18460 max 18460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18460 Ave neighs/atom = 159.138 Neighbor list builds = 97 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316315 -380.9313 -380.9313 -1528.6983 -2867.7215 -1140.9798 -577.39343 -380.9313 0 316400 -381.06882 -381.06882 33.173965 -6.2453853 -17.014716 122.782 -381.06882 0 316500 -381.07009 -381.07009 0.46065697 2.924601 3.0576765 -4.6003066 -381.07009 0 316600 -381.07021 -381.07021 -0.49157114 -0.94319292 -0.030024037 -0.50149647 -381.07021 0 316700 -381.07021 -381.07021 0.0015200244 -0.030300943 0.011091684 0.023769332 -381.07021 0 316740 -381.07021 -381.07021 -0.0069893041 -0.0028092499 -0.01012873 -0.008029932 -381.07021 0 Loop time of 0.519036 on 1 procs for 425 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 = -380.931297064 -381.07020648 -381.07020648 Force two-norm initial, final = 4.05905 1.67321e-05 Force max component initial, final = 3.59767 1.26693e-05 Final line search alpha, max atom move = 1 1.26693e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47487 | 0.47487 | 0.47487 | 0.0 | 91.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092719 | 0.0092719 | 0.0092719 | 0.0 | 1.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.09 Other | | 0.03433 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18260 ave 18260 max 18260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18260 Ave neighs/atom = 157.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316740 -381.31597 -381.31597 -1574.4638 -3048.5404 -766.62725 -908.2238 -381.31597 0 316800 -381.4097 -381.4097 -166.49798 -28.725901 -270.529 -200.23903 -381.4097 0 316900 -381.41392 -381.41392 30.804045 -1.7189554 43.811384 50.319707 -381.41392 0 317000 -381.414 -381.414 -0.20698009 -0.49492648 -0.12668394 0.00067016746 -381.414 0 317100 -381.414 -381.414 -0.17027346 -0.03332989 -0.25538706 -0.22210343 -381.414 0 317200 -381.414 -381.414 -0.00050323966 -0.00018146449 -0.00028959055 -0.0010386639 -381.414 0 317300 -381.414 -381.414 -1.0692384e-07 -9.5385057e-07 3.1843785e-07 3.1464122e-07 -381.414 0 317400 -381.414 -381.414 -2.3627489e-09 -6.3265942e-09 2.7271867e-09 -3.488839e-09 -381.414 0 317457 -381.414 -381.414 9.1627644e-10 5.6293743e-10 2.568433e-09 -3.825411e-10 -381.414 0 Loop time of 0.864862 on 1 procs for 717 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 = -381.315969327 -381.413998387 -381.413998387 Force two-norm initial, final = 4.1655 4.86076e-12 Force max component initial, final = 3.81166 3.20044e-12 Final line search alpha, max atom move = 1 3.20044e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7804 | 0.7804 | 0.7804 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015499 | 0.015499 | 0.015499 | 0.0 | 1.79 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.09 Other | | 0.06802 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18320 ave 18320 max 18320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18320 Ave neighs/atom = 157.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317457 -381.57898 -381.57898 -1008.4672 -1748.1651 -308.77335 -968.46322 -381.57898 0 317500 -381.63466 -381.63466 -152.93999 -230.22187 -117.87296 -110.72514 -381.63466 0 317600 -381.63705 -381.63705 7.6759951 6.8950008 5.1767331 10.956251 -381.63705 0 317700 -381.63715 -381.63715 -0.057462125 -0.49966201 8.2317351e-05 0.32719332 -381.63715 0 317800 -381.63715 -381.63715 -0.0015786409 0.0079127164 0.011884972 -0.024533611 -381.63715 0 317900 -381.63715 -381.63715 -4.1258512e-08 -8.3951806e-09 -5.9701075e-08 -5.5679281e-08 -381.63715 0 317902 -381.63715 -381.63715 -2.0687684e-08 -8.8759148e-08 2.6939965e-07 -2.4270355e-07 -381.63715 0 Loop time of 0.519017 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.578978938 -381.637154322 -381.637154322 Force two-norm initial, final = 2.60903 4.77083e-10 Force max component initial, final = 2.1786 3.35096e-10 Final line search alpha, max atom move = 1 3.35096e-10 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47328 | 0.47328 | 0.47328 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095928 | 0.0095928 | 0.0095928 | 0.0 | 1.85 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.03551 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18344 ave 18344 max 18344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18344 Ave neighs/atom = 158.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317902 -381.71826 -381.71826 -309.41427 -7.4316453 6.5310462 -927.34222 -381.71826 0 318000 -381.76539 -381.76539 -9.2662542 -20.276085 -4.6642495 -2.8584287 -381.76539 0 318100 -381.76625 -381.76625 5.0828028 4.4737193 0.93256137 9.8421277 -381.76625 0 318200 -381.76626 -381.76626 -0.081679646 -0.34670404 0.19905968 -0.097394575 -381.76626 0 318300 -381.76626 -381.76626 0.020419333 0.013036187 0.024783273 0.023438539 -381.76626 0 318400 -381.76626 -381.76626 -9.6000934e-05 -0.00043412269 5.7185751e-05 8.8934135e-05 -381.76626 0 318500 -381.76626 -381.76626 -2.6565879e-07 -3.3563584e-07 -3.1674699e-07 -1.4459354e-07 -381.76626 0 318600 -381.76626 -381.76626 -1.9171121e-09 -2.0249416e-09 -2.6901604e-09 -1.0362344e-09 -381.76626 0 318682 -381.76626 -381.76626 -2.5824909e-09 -3.3580075e-09 -3.1012703e-09 -1.2881949e-09 -381.76626 0 Loop time of 0.925472 on 1 procs for 780 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 = -381.718255578 -381.766261394 -381.766261394 Force two-norm initial, final = 1.29789 6.15134e-12 Force max component initial, final = 1.15354 4.17448e-12 Final line search alpha, max atom move = 1 4.17448e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84571 | 0.84571 | 0.84571 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016677 | 0.016677 | 0.016677 | 0.0 | 1.80 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.10 Other | | 0.06204 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18324 ave 18324 max 18324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18324 Ave neighs/atom = 157.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318682 -381.72193 -381.72193 324.78924 1886.8996 1.5262505 -914.05812 -381.72193 0 318700 -381.76168 -381.76168 -54.16529 33.184182 -147.03991 -48.640146 -381.76168 0 318800 -381.76605 -381.76605 -72.592809 -283.98515 47.566054 18.64067 -381.76605 0 318900 -381.76654 -381.76654 -7.5369777 2.3043887 -11.612083 -13.303239 -381.76654 0 319000 -381.76655 -381.76655 0.98138479 1.3358872 2.0183763 -0.41010909 -381.76655 0 319100 -381.76655 -381.76655 -0.017200883 -0.012970112 -0.017028879 -0.021603658 -381.76655 0 319200 -381.76655 -381.76655 2.174793e-05 0.00020799891 -0.00025223317 0.00010947805 -381.76655 0 319223 -381.76655 -381.76655 -1.4298406e-05 1.3015979e-06 -1.6386738e-05 -2.7810077e-05 -381.76655 0 Loop time of 0.632419 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.721927017 -381.766549235 -381.766549235 Force two-norm initial, final = 2.65302 4.0523e-08 Force max component initial, final = 2.3463 3.471e-08 Final line search alpha, max atom move = 1 3.471e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57708 | 0.57708 | 0.57708 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011531 | 0.011531 | 0.011531 | 0.0 | 1.82 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.10 Other | | 0.04309 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 158.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319223 -381.38585 -381.38585 1345.8789 4758.1436 87.112137 -807.61913 -381.38585 0 319300 -381.4546 -381.4546 137.47161 436.10238 -117.36024 93.672689 -381.4546 0 319400 -381.45899 -381.45899 1.0959789 -0.68221948 2.8983657 1.0717905 -381.45899 0 319500 -381.459 -381.459 -0.85509666 1.6425849 1.3908071 -5.5986819 -381.459 0 319600 -381.459 -381.459 0.0033964442 0.08048691 -0.011196553 -0.059101025 -381.459 0 319700 -381.46483 -381.46483 -365.27623 -252.90787 -481.81848 -361.10235 -381.46483 0 319800 -381.47939 -381.47939 0.029238552 1.4523439 17.771077 -19.135705 -381.47939 0 319900 -381.47995 -381.47995 6.2153553 -4.1000497 14.761627 7.9844886 -381.47995 0 320000 -381.47997 -381.47997 -1.1894743 -1.0587229 -1.2290959 -1.280604 -381.47997 0 320100 -381.47997 -381.47997 -8.2658408e-05 0.00016346903 -6.2255124e-06 -0.00040521875 -381.47997 0 320200 -381.47997 -381.47997 3.5089553e-05 4.6093767e-05 3.5720947e-05 2.3453946e-05 -381.47997 0 320300 -381.47997 -381.47997 -2.4215719e-07 -1.9825466e-07 -3.0815841e-07 -2.200585e-07 -381.47997 0 320400 -381.47997 -381.47997 4.9286036e-10 1.8962851e-09 -7.8996811e-12 -4.098043e-10 -381.47997 0 320480 -381.47997 -381.47997 -7.585678e-10 4.8175259e-10 -4.2298675e-09 1.4724115e-09 -381.47997 0 Loop time of 1.55377 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 = -381.385852494 -381.479972522 -381.479972522 Force two-norm initial, final = 6.01898 5.9329e-12 Force max component initial, final = 5.92182 5.28663e-12 Final line search alpha, max atom move = 1 5.28663e-12 Iterations, force evaluations = 1257 2513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4035 | 1.4035 | 1.4035 | 0.0 | 90.33 Neigh | 0.017558 | 0.017558 | 0.017558 | 0.0 | 1.13 Comm | 0.028336 | 0.028336 | 0.028336 | 0.0 | 1.82 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.09 Other | | 0.1027 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18384 ave 18384 max 18384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18384 Ave neighs/atom = 158.483 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320480 -380.72221 -380.72221 1935.5784 5870.838 164.24253 -228.34531 -380.72221 0 320500 -381.09993 -381.09993 -581.11331 -778.41133 -759.66909 -205.25951 -381.09993 0 320600 -381.166 -381.166 -46.22929 -56.761712 -62.114594 -19.811565 -381.166 0 320700 -381.16647 -381.16647 3.628237 0.12855697 4.3181627 6.4379913 -381.16647 0 320800 -381.16649 -381.16649 -2.1598701 -2.1517291 -0.25452087 -4.0733605 -381.16649 0 320900 -381.16649 -381.16649 0.022069348 -0.095740529 0.12429589 0.037652681 -381.16649 0 321000 -381.16649 -381.16649 -0.0031225993 -0.0044566488 -0.0027154709 -0.0021956781 -381.16649 0 321100 -381.16649 -381.16649 0.00014575174 0.00024800451 -0.00016245019 0.0003517009 -381.16649 0 321200 -381.16649 -381.16649 1.8385643e-07 -3.651626e-07 3.3121444e-07 5.8551745e-07 -381.16649 0 321263 -381.16649 -381.16649 -2.2195913e-07 -9.0124358e-08 -2.6771259e-07 -3.0804043e-07 -381.16649 0 Loop time of 0.982659 on 1 procs for 783 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 = -380.722206437 -381.166490355 -381.166490355 Force two-norm initial, final = 7.40323 5.25691e-10 Force max component initial, final = 7.32266 3.84151e-10 Final line search alpha, max atom move = 1 3.84151e-10 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87015 | 0.87015 | 0.87015 | 0.0 | 88.55 Neigh | 0.028324 | 0.028324 | 0.028324 | 0.0 | 2.88 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 1.88 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.09 Other | | 0.06464 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18126 ave 18126 max 18126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18126 Ave neighs/atom = 156.259 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321263 -380.49262 -380.49262 1061.7641 2490.6442 -66.51917 761.1673 -380.49262 0 321300 -380.77105 -380.77105 776.7046 677.19722 921.92249 730.9941 -380.77105 0 321400 -380.7838 -380.7838 73.833761 -33.465479 215.70479 39.26197 -380.7838 0 321500 -380.78516 -380.78516 48.663277 -12.610151 112.65308 45.946903 -380.78516 0 321600 -380.78534 -380.78534 0.69815672 2.5062009 -2.1265234 1.7147926 -380.78534 0 321700 -380.78535 -380.78535 0.67842195 1.5947704 1.024349 -0.58385357 -380.78535 0 321800 -380.78535 -380.78535 0.31674388 0.30034967 0.45787705 0.19200491 -380.78535 0 321900 -380.78535 -380.78535 0.51890074 0.66913498 0.42770039 0.45986685 -380.78535 0 322000 -380.78535 -380.78535 0.078195969 -0.053943499 0.4973351 -0.20880369 -380.78535 0 322100 -380.78535 -380.78535 -0.00036387108 -0.00077050145 -6.0835198e-05 -0.00026027659 -380.78535 0 322200 -380.78535 -380.78535 -0.00021373438 -0.00020325767 -0.00024424778 -0.00019369769 -380.78535 0 322300 -380.78535 -380.78535 -2.3488986e-06 -3.1310776e-06 3.2353133e-06 -7.1509315e-06 -380.78535 0 322400 -380.78535 -380.78535 2.6716556e-09 3.5256968e-08 -4.2052904e-08 1.4810902e-08 -380.78535 0 322408 -380.78535 -380.78535 -2.1507792e-07 -1.6673396e-07 -2.8241963e-07 -1.9608019e-07 -380.78535 0 Loop time of 1.40377 on 1 procs for 1145 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 = -380.49262208 -380.785347626 -380.785347626 Force two-norm initial, final = 3.60725 4.83002e-10 Force max component initial, final = 3.11054 3.52878e-10 Final line search alpha, max atom move = 1 3.52878e-10 Iterations, force evaluations = 1145 2289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2539 | 1.2539 | 1.2539 | 0.0 | 89.32 Neigh | 0.024759 | 0.024759 | 0.024759 | 0.0 | 1.76 Comm | 0.028095 | 0.028095 | 0.028095 | 0.0 | 2.00 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.09 Other | | 0.09548 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18086 ave 18086 max 18086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18086 Ave neighs/atom = 155.914 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322408 -380.05686 -380.05686 1148.4361 1463.0163 -64.416178 2046.7082 -380.05686 0 322500 -380.29403 -380.29403 -86.904733 -165.726 81.285974 -176.27417 -380.29403 0 322600 -380.30024 -380.30024 -59.111599 -10.194982 -88.783732 -78.356082 -380.30024 0 322700 -380.30129 -380.30129 -7.9116495 -2.8296672 -8.4546915 -12.45059 -380.30129 0 322800 -380.30164 -380.30164 -0.61313767 -2.6713068 -3.8606143 4.6925081 -380.30164 0 322900 -380.30165 -380.30165 -0.093836932 -0.28791466 -0.031058907 0.03746277 -380.30165 0 323000 -380.30165 -380.30165 0.00051922447 -0.0039528312 0.012289463 -0.006778958 -380.30165 0 323100 -380.30165 -380.30165 0.0015651969 0.0019759746 0.00011611945 0.0026034965 -380.30165 0 323124 -380.30165 -380.30165 1.4195784e-05 7.756703e-05 -0.00015992125 0.00012494158 -380.30165 0 Loop time of 0.883397 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.056861647 -380.301646066 -380.301646066 Force two-norm initial, final = 3.6777 3.89534e-07 Force max component initial, final = 2.55765 1.99836e-07 Final line search alpha, max atom move = 1 1.99836e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80755 | 0.80755 | 0.80755 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016541 | 0.016541 | 0.016541 | 0.0 | 1.87 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.09 Other | | 0.05835 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18338 ave 18338 max 18338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18338 Ave neighs/atom = 158.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323124 -379.49014 -379.49014 1680.3851 1284.0759 -61.246596 3818.3259 -379.49014 0 323200 -379.81489 -379.81489 465.7849 430.73302 374.9695 591.65218 -379.81489 0 323300 -379.91341 -379.91341 -86.993396 -64.917371 -72.127658 -123.93516 -379.91341 0 323400 -379.93037 -379.93037 -78.882959 23.436356 -50.466162 -209.61907 -379.93037 0 323500 -379.93338 -379.93338 13.446439 21.08252 2.8637924 16.393003 -379.93338 0 323600 -379.93353 -379.93353 0.33726661 -3.8972387 5.353225 -0.44418638 -379.93353 0 323700 -379.93354 -379.93354 -1.3500861 -1.0908359 -1.4875747 -1.4718476 -379.93354 0 323800 -379.93354 -379.93354 -0.31433316 0.53602182 -1.209865 -0.26915632 -379.93354 0 323900 -379.93354 -379.93354 0.050378972 0.024401385 -0.059673036 0.18640857 -379.93354 0 324000 -379.93354 -379.93354 0.019943039 0.03442151 0.0066591893 0.018748416 -379.93354 0 324079 -379.93354 -379.93354 -0.0056944253 -0.00057866272 -0.015070578 -0.0014340354 -379.93354 0 Loop time of 1.16614 on 1 procs for 955 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 = -379.49013561 -379.933538844 -379.933538844 Force two-norm initial, final = 5.47306 2.08785e-05 Force max component initial, final = 4.77312 1.88746e-05 Final line search alpha, max atom move = 1 1.88746e-05 Iterations, force evaluations = 955 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0364 | 1.0364 | 1.0364 | 0.0 | 88.87 Neigh | 0.026459 | 0.026459 | 0.026459 | 0.0 | 2.27 Comm | 0.02325 | 0.02325 | 0.02325 | 0.0 | 1.99 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.10 Other | | 0.07866 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2613 ave 2613 max 2613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17938 ave 17938 max 17938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17938 Ave neighs/atom = 154.638 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324079 -379.24704 -379.24704 1807.8885 1078.2626 20.678466 4324.7244 -379.24704 0 324100 -379.42686 -379.42686 -614.90908 -726.58853 -960.91692 -157.22179 -379.42686 0 324200 -379.46546 -379.46546 -13.190444 -0.1456526 -15.731841 -23.69384 -379.46546 0 324300 -379.46582 -379.46582 2.4424627 -3.4153381 5.4594119 5.2833144 -379.46582 0 324400 -379.46585 -379.46585 0.33597477 0.41642762 0.1683757 0.42312099 -379.46585 0 324500 -379.46585 -379.46585 -0.066053984 -0.04165602 -0.052766474 -0.10373946 -379.46585 0 324600 -379.46585 -379.46585 -0.00089308129 -0.00041789463 -0.0013276458 -0.00093370346 -379.46585 0 324700 -379.46585 -379.46585 -1.4605938e-05 -2.0690388e-05 -2.2321699e-05 -8.0572652e-07 -379.46585 0 324800 -379.46585 -379.46585 -1.4992277e-06 -9.8463134e-07 -2.926227e-06 -5.8682468e-07 -379.46585 0 324900 -379.46585 -379.46585 -1.9873885e-08 -2.0473143e-08 -2.5470679e-08 -1.3677832e-08 -379.46585 0 325000 -379.46585 -379.46585 -5.5453365e-09 -4.6414705e-09 -4.1168295e-10 -1.1582856e-08 -379.46585 0 325004 -379.46585 -379.46585 -7.6713508e-09 -1.4783981e-08 -7.9368767e-09 -2.9319451e-10 -379.46585 0 Loop time of 1.14404 on 1 procs for 925 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 = -379.247041936 -379.465852903 -379.465852903 Force two-norm initial, final = 5.91226 2.83598e-11 Force max component initial, final = 5.42663 1.86941e-11 Final line search alpha, max atom move = 1 1.86941e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0158 | 1.0158 | 1.0158 | 0.0 | 88.79 Neigh | 0.026082 | 0.026082 | 0.026082 | 0.0 | 2.28 Comm | 0.024021 | 0.024021 | 0.024021 | 0.0 | 2.10 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.09 Other | | 0.07687 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2634 ave 2634 max 2634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18116 ave 18116 max 18116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18116 Ave neighs/atom = 156.172 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325004 -378.76228 -378.76228 2275.8931 2250.694 376.56647 4200.4187 -378.76228 0 325100 -378.91118 -378.91118 -2.1774665 -12.713433 -8.2410557 14.422089 -378.91118 0 325200 -378.91179 -378.91179 -1.8882348 -2.379273 -0.35931331 -2.926118 -378.91179 0 325300 -378.9118 -378.9118 0.230716 0.38518017 1.5476765 -1.2407087 -378.9118 0 325400 -378.9118 -378.9118 0.01366032 -0.33724333 0.14831129 0.229913 -378.9118 0 325440 -378.9118 -378.9118 0.009801916 -0.0067023772 0.0052290541 0.030879071 -378.9118 0 Loop time of 0.527153 on 1 procs for 436 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 = -378.762275904 -378.91180367 -378.91180367 Force two-norm initial, final = 6.25748 5.55594e-05 Force max component initial, final = 5.29653 3.89856e-05 Final line search alpha, max atom move = 1 3.89856e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47559 | 0.47559 | 0.47559 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095627 | 0.0095627 | 0.0095627 | 0.0 | 1.81 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.10 Other | | 0.04142 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2648 ave 2648 max 2648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18068 ave 18068 max 18068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18068 Ave neighs/atom = 155.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325440 -378.07309 -378.07309 3026.883 3874.1209 1208.2935 3998.2344 -378.07309 0 325500 -378.31465 -378.31465 1127.2248 268.26109 2470.6958 642.71751 -378.31465 0 325600 -378.36288 -378.36288 9.8629979 -102.61629 96.60111 35.604171 -378.36288 0 325700 -378.37195 -378.37195 138.58714 -49.27809 338.25457 126.78495 -378.37195 0 325800 -378.37429 -378.37429 -3.6932609 4.720977 22.316025 -38.116785 -378.37429 0 325900 -378.37456 -378.37456 -0.072172053 -0.38149456 -0.35577358 0.52075198 -378.37456 0 326000 -378.37457 -378.37457 -0.13264101 0.029821315 0.079599102 -0.50734346 -378.37457 0 326100 -378.37457 -378.37457 -0.022691947 -0.0061984933 -0.073319972 0.011442624 -378.37457 0 326200 -378.37457 -378.37457 1.4384741e-05 -5.8969944e-05 3.9766924e-05 6.2357243e-05 -378.37457 0 326300 -378.37457 -378.37457 3.129813e-09 2.0237108e-09 1.1246968e-08 -3.8812395e-09 -378.37457 0 326394 -378.37457 -378.37457 2.0640478e-10 2.6128711e-10 1.1996376e-09 -8.417104e-10 -378.37457 0 Loop time of 1.16073 on 1 procs for 954 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 = -378.073086546 -378.374565618 -378.374565618 Force two-norm initial, final = 7.36087 2.76288e-12 Force max component initial, final = 5.06438 1.52938e-12 Final line search alpha, max atom move = 1 1.52938e-12 Iterations, force evaluations = 954 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 88.42 Neigh | 0.032715 | 0.032715 | 0.032715 | 0.0 | 2.82 Comm | 0.022678 | 0.022678 | 0.022678 | 0.0 | 1.95 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.10 Other | | 0.0777 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2655 ave 2655 max 2655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 59 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326394 -377.83614 -377.83614 2390.374 2965.8004 1077.4187 3127.903 -377.83614 0 326400 -377.92844 -377.92844 -115.29557 -854.73535 827.52916 -318.68054 -377.92844 0 326500 -378.00948 -378.00948 18.641152 -6.9104993 26.363001 36.470955 -378.00948 0 326600 -378.01136 -378.01136 -6.389841 -3.5813384 -8.487039 -7.1011456 -378.01136 0 326700 -378.01142 -378.01142 4.0190779 -3.838632 8.1581188 7.7377468 -378.01142 0 326800 -378.01142 -378.01142 0.35119636 0.477393 0.3386878 0.23750828 -378.01142 0 326900 -378.01142 -378.01142 0.0081344513 0.012264612 0.0078545598 0.0042841818 -378.01142 0 327000 -378.01142 -378.01142 0.0012822281 0.00092425541 0.0017860086 0.0011364203 -378.01142 0 327100 -378.01142 -378.01142 0.00012657516 0.0001129812 0.00015014463 0.00011659964 -378.01142 0 327200 -378.01142 -378.01142 -1.4608845e-09 1.290737e-08 -4.5983265e-08 2.8693241e-08 -378.01142 0 327201 -378.01142 -378.01142 4.5507964e-08 2.5740753e-07 1.4955134e-08 -1.3583878e-07 -378.01142 0 Loop time of 0.957084 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.836136221 -378.011420151 -378.011420151 Force two-norm initial, final = 5.80378 3.76497e-10 Force max component initial, final = 3.98711 3.29241e-10 Final line search alpha, max atom move = 1 3.29241e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87302 | 0.87302 | 0.87302 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017753 | 0.017753 | 0.017753 | 0.0 | 1.85 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.10 Other | | 0.06521 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2662 ave 2662 max 2662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17902 ave 17902 max 17902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17902 Ave neighs/atom = 154.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327201 -377.56131 -377.56131 2053.8624 2335.8459 1244.0121 2581.7291 -377.56131 0 327300 -377.72555 -377.72555 122.97848 92.69217 96.47149 179.77179 -377.72555 0 327400 -377.72618 -377.72618 2.7245434 -6.2510379 30.274156 -15.849488 -377.72618 0 327500 -377.7262 -377.7262 0.63965518 0.29780142 1.4984456 0.12271856 -377.7262 0 327600 -377.7262 -377.7262 0.50920598 0.21497922 0.68726613 0.62537261 -377.7262 0 327700 -377.7262 -377.7262 0.014363739 -0.016083741 0.058256527 0.00091843194 -377.7262 0 327800 -377.7262 -377.7262 0.0014322555 0.0026648154 -0.00081993349 0.0024518844 -377.7262 0 327885 -377.7262 -377.7262 -0.00032531276 -0.00021429574 -0.00030178495 -0.00045985758 -377.7262 0 Loop time of 0.8055 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.561311115 -377.726201283 -377.726201283 Force two-norm initial, final = 4.91515 9.55156e-07 Force max component initial, final = 3.30453 5.88897e-07 Final line search alpha, max atom move = 1 5.88897e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72761 | 0.72761 | 0.72761 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 1.88 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.06182 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2648 ave 2648 max 2648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17862 ave 17862 max 17862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17862 Ave neighs/atom = 153.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327885 -377.38418 -377.38418 1799.3017 1853.6905 1259.0657 2285.149 -377.38418 0 327900 -377.51164 -377.51164 479.93982 282.03331 498.90405 658.8821 -377.51164 0 328000 -377.52101 -377.52101 7.959279 27.097255 18.903908 -22.123326 -377.52101 0 328100 -377.52109 -377.52109 0.3529055 0.06924134 1.2437218 -0.25424662 -377.52109 0 328200 -377.52109 -377.52109 0.39592062 0.4608003 -0.075470651 0.8024322 -377.52109 0 328300 -377.52109 -377.52109 0.046308567 0.079246091 0.056747206 0.0029324039 -377.52109 0 328400 -377.52109 -377.52109 0.0023044139 0.011822743 -0.0025857855 -0.002323716 -377.52109 0 328451 -377.52109 -377.52109 -0.0082724069 -0.0071906894 -0.010495605 -0.0071309262 -377.52109 0 Loop time of 0.66565 on 1 procs for 566 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 = -377.384180191 -377.52109225 -377.52109225 Force two-norm initial, final = 4.3178 1.89793e-05 Force max component initial, final = 2.93167 1.34898e-05 Final line search alpha, max atom move = 1 1.34898e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59823 | 0.59823 | 0.59823 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 1.89 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.10 Other | | 0.05404 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2641 ave 2641 max 2641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17814 ave 17814 max 17814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17814 Ave neighs/atom = 153.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328451 -377.23354 -377.23354 1454.359 1391.8031 1260.0458 1711.2281 -377.23354 0 328500 -377.34214 -377.34214 68.49093 26.83456 87.117415 91.520815 -377.34214 0 328600 -377.34272 -377.34272 6.6791998 7.6036089 5.6610616 6.7729289 -377.34272 0 328700 -377.34274 -377.34274 -0.32297787 -0.1930904 -0.39549118 -0.38035202 -377.34274 0 328800 -377.34274 -377.34274 -0.075616997 0.10838463 -0.20940987 -0.12582574 -377.34274 0 328900 -377.34274 -377.34274 -3.046527e-05 -0.0001857535 -0.00038034211 0.0004746998 -377.34274 0 329000 -377.34274 -377.34274 -6.6449906e-06 5.337581e-07 -9.5166895e-06 -1.095204e-05 -377.34274 0 329100 -377.34274 -377.34274 2.8186756e-09 2.1878623e-08 -4.4058395e-08 3.0635799e-08 -377.34274 0 329158 -377.34274 -377.34274 -9.4440594e-09 9.0302895e-09 -1.1872905e-08 -2.5489563e-08 -377.34274 0 Loop time of 0.836569 on 1 procs for 707 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.233544058 -377.342739038 -377.342739038 Force two-norm initial, final = 3.51493 3.83119e-11 Force max component initial, final = 2.19982 3.27984e-11 Final line search alpha, max atom move = 1 3.27984e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76131 | 0.76131 | 0.76131 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015807 | 0.015807 | 0.015807 | 0.0 | 1.89 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.03 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.10 Other | | 0.05841 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17806 ave 17806 max 17806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17806 Ave neighs/atom = 153.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329158 -377.01835 -377.01835 1402.4161 2055.6968 1048.773 1102.7784 -377.01835 0 329200 -377.10568 -377.10568 -1.1547057 -31.262111 8.9082573 18.889736 -377.10568 0 329300 -377.13067 -377.13067 23.239977 -29.755977 26.934765 72.541141 -377.13067 0 329400 -377.1319 -377.1319 41.894131 59.066666 49.591734 17.023992 -377.1319 0 329500 -377.132 -377.132 1.9677732 -4.2481073 3.5140371 6.6373897 -377.132 0 329600 -377.13201 -377.13201 0.60812424 0.52967978 0.88784591 0.40684704 -377.13201 0 329700 -377.13201 -377.13201 0.20704695 0.20692372 0.23505511 0.17916203 -377.13201 0 329800 -377.13201 -377.13201 0.0067919599 0.0029305079 0.023979929 -0.0065345568 -377.13201 0 329900 -377.13201 -377.13201 1.7852503e-05 -0.00031138123 0.0001452693 0.00021966944 -377.13201 0 330000 -377.13201 -377.13201 2.2703148e-07 3.1646613e-07 -2.796036e-07 6.442319e-07 -377.13201 0 330056 -377.13201 -377.13201 2.4376794e-08 2.1118941e-08 5.9513738e-09 4.6060069e-08 -377.13201 0 Loop time of 1.10363 on 1 procs for 898 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 = -377.0183458 -377.13200749 -377.13200749 Force two-norm initial, final = 3.51211 7.08345e-11 Force max component initial, final = 2.64672 5.94324e-11 Final line search alpha, max atom move = 1 5.94324e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97426 | 0.97426 | 0.97426 | 0.0 | 88.28 Neigh | 0.033206 | 0.033206 | 0.033206 | 0.0 | 3.01 Comm | 0.021558 | 0.021558 | 0.021558 | 0.0 | 1.95 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.09 Other | | 0.07341 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17954 ave 17954 max 17954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17954 Ave neighs/atom = 154.776 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330056 -377.04484 -377.04484 632.54114 597.16535 373.38524 927.07281 -377.04484 0 330100 -377.06214 -377.06214 33.875233 37.648173 53.41118 10.566346 -377.06214 0 330200 -377.06316 -377.06316 -0.81539502 0.08247422 -2.2079528 -0.3207065 -377.06316 0 330300 -377.06318 -377.06318 1.2262353 -0.28999246 0.7733602 3.1953382 -377.06318 0 330400 -377.06318 -377.06318 2.1469975 0.13326018 3.9325712 2.3751612 -377.06318 0 330500 -377.06319 -377.06319 -0.96440022 -1.2523393 -1.0644384 -0.57642293 -377.06319 0 330600 -377.06319 -377.06319 -0.0012827054 -0.032189209 0.037730493 -0.0093893999 -377.06319 0 330700 -377.06319 -377.06319 9.4432406e-05 0.00013259224 9.7308586e-05 5.3396391e-05 -377.06319 0 330800 -377.06319 -377.06319 9.6050197e-09 -4.9176653e-07 6.958341e-08 4.5099818e-07 -377.06319 0 330900 -377.06319 -377.06319 -2.6655548e-09 -2.2649477e-09 -2.0909917e-09 -3.640725e-09 -377.06319 0 330925 -377.06319 -377.06319 2.8546268e-10 -6.339613e-10 1.0836114e-09 4.0673791e-10 -377.06319 0 Loop time of 1.01948 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.044840021 -377.063186489 -377.063186489 Force two-norm initial, final = 1.57757 2.44944e-12 Force max component initial, final = 1.19748 1.40107e-12 Final line search alpha, max atom move = 1 1.40107e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91757 | 0.91757 | 0.91757 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019645 | 0.019645 | 0.019645 | 0.0 | 1.93 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.10 Other | | 0.08109 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330925 -376.54146 -376.54146 1601.6079 3545.0962 764.74111 494.98647 -376.54146 0 331000 -376.6669 -376.6669 -68.190616 -91.962783 -0.55867742 -112.05039 -376.6669 0 331100 -376.6677 -376.6677 -4.8429738 7.3237019 -7.080168 -14.772455 -376.6677 0 331200 -376.66772 -376.66772 0.92687442 -0.56211527 1.988464 1.3542746 -376.66772 0 331300 -376.66772 -376.66772 -6.2484233e-05 -0.00060218905 0.001177966 -0.00076322964 -376.66772 0 331400 -376.66772 -376.66772 3.8443076e-07 -1.1911475e-06 2.2684284e-06 7.6011399e-08 -376.66772 0 331458 -376.66772 -376.66772 -2.8611859e-07 -1.0305209e-07 -4.4015902e-07 -3.1514467e-07 -376.66772 0 Loop time of 0.627367 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.541458508 -376.667721539 -376.667721539 Force two-norm initial, final = 4.87339 7.42602e-10 Force max component initial, final = 4.58478 5.71402e-10 Final line search alpha, max atom move = 1 5.71402e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57065 | 0.57065 | 0.57065 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012606 | 0.012606 | 0.012606 | 0.0 | 2.01 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.10 Other | | 0.04338 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331458 -375.86549 -375.86549 1759.9755 4862.5226 519.79756 -102.39377 -375.86549 0 331500 -376.22027 -376.22027 -169.25597 -412.24332 -184.69206 89.167483 -376.22027 0 331600 -376.22925 -376.22925 0.57914403 49.730807 20.446592 -68.439967 -376.22925 0 331700 -376.22958 -376.22958 -9.4617464 4.2560193 -36.313518 3.6722592 -376.22958 0 331800 -376.22966 -376.22966 1.2609133 1.3327765 0.94580366 1.5041596 -376.22966 0 331900 -376.22966 -376.22966 0.1173076 0.1458928 0.088804394 0.1172256 -376.22966 0 332000 -376.22966 -376.22966 -0.004497172 0.0020536357 -0.043536108 0.027990956 -376.22966 0 332100 -376.22966 -376.22966 -0.0014251209 -0.00041778503 0.00114993 -0.0050075078 -376.22966 0 332200 -376.22966 -376.22966 -9.2614483e-05 -8.72154e-05 -9.6959905e-05 -9.3668143e-05 -376.22966 0 332300 -376.22966 -376.22966 6.4856503e-08 2.0530188e-08 1.5777861e-07 1.6260714e-08 -376.22966 0 332400 -376.22966 -376.22966 9.8993099e-10 2.1999042e-09 1.9307217e-09 -1.1608329e-09 -376.22966 0 332478 -376.22966 -376.22966 -4.2971473e-10 -3.9881213e-10 -1.2545015e-09 3.6416948e-10 -376.22966 0 Loop time of 1.18824 on 1 procs for 1020 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 = -375.865486955 -376.229656037 -376.229656037 Force two-norm initial, final = 6.48888 2.68398e-12 Force max component initial, final = 6.30713 1.63026e-12 Final line search alpha, max atom move = 1 1.63026e-12 Iterations, force evaluations = 1020 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0805 | 1.0805 | 1.0805 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022562 | 0.022562 | 0.022562 | 0.0 | 1.90 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.11 Other | | 0.08356 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332478 -375.56387 -375.56387 1404.9557 3587.5359 193.60638 433.72485 -375.56387 0 332500 -375.93139 -375.93139 764.81395 -204.20128 994.83741 1503.8057 -375.93139 0 332600 -375.95143 -375.95143 26.902194 34.639483 48.308943 -2.2418445 -375.95143 0 332700 -375.95237 -375.95237 16.039118 -37.214046 54.757931 30.573468 -375.95237 0 332800 -375.95261 -375.95261 8.2270901 18.49742 11.939018 -5.7551678 -375.95261 0 332900 -375.95264 -375.95264 2.8510427 0.91084193 7.2419473 0.40033887 -375.95264 0 333000 -375.95264 -375.95264 0.71850282 -0.15114564 1.1308554 1.1757987 -375.95264 0 333100 -375.95264 -375.95264 0.46190602 -0.049261848 0.75085453 0.68412538 -375.95264 0 333200 -375.95264 -375.95264 0.27383462 0.36798162 0.25504185 0.19848038 -375.95264 0 333300 -375.95264 -375.95264 -0.0012892827 -0.0064287375 -0.013584768 0.016145658 -375.95264 0 333400 -375.95264 -375.95264 0.00036345986 0.0020312699 -0.00021997966 -0.00072091066 -375.95264 0 333500 -375.95264 -375.95264 -2.3573548e-05 -3.0589522e-05 -1.9839241e-05 -2.0291882e-05 -375.95264 0 333600 -375.95264 -375.95264 3.5456742e-07 3.8703712e-07 2.551743e-07 4.2149084e-07 -375.95264 0 333656 -375.95264 -375.95264 -7.2976181e-09 -4.6954355e-08 -6.8714377e-09 3.1932939e-08 -375.95264 0 Loop time of 1.41053 on 1 procs for 1178 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 = -375.563872999 -375.95264092 -375.95264092 Force two-norm initial, final = 5.04219 7.60126e-11 Force max component initial, final = 4.66359 6.13832e-11 Final line search alpha, max atom move = 1 6.13832e-11 Iterations, force evaluations = 1178 2355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2413 | 1.2413 | 1.2413 | 0.0 | 88.00 Neigh | 0.039877 | 0.039877 | 0.039877 | 0.0 | 2.83 Comm | 0.028476 | 0.028476 | 0.028476 | 0.0 | 2.02 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.10 Other | | 0.0992 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17896 ave 17896 max 17896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17896 Ave neighs/atom = 154.276 Neighbor list builds = 74 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333656 -375.58713 -375.58713 808.05784 1745.0569 10.638192 668.47846 -375.58713 0 333700 -375.86748 -375.86748 119.5765 -39.699164 236.40067 162.02798 -375.86748 0 333800 -375.91246 -375.91246 -118.91558 -85.786966 -231.48611 -39.473675 -375.91246 0 333900 -375.94693 -375.94693 -112.79952 -60.099604 -125.40299 -152.89597 -375.94693 0 334000 -375.9477 -375.9477 -4.8523196 21.761663 -7.7506396 -28.567982 -375.9477 0 334100 -375.94783 -375.94783 -1.3102963 -0.97361197 -1.0135438 -1.9437331 -375.94783 0 334200 -375.94783 -375.94783 -0.78234927 -1.5217397 -0.64047686 -0.18483129 -375.94783 0 334300 -375.94783 -375.94783 -0.57186193 -0.56177818 -0.12541018 -1.0283974 -375.94783 0 334400 -375.94783 -375.94783 -0.023557148 -0.0056867517 -0.037243962 -0.027740732 -375.94783 0 334500 -375.94783 -375.94783 9.2227868e-05 0.00048755819 -0.00097698129 0.00076610671 -375.94783 0 334581 -375.94783 -375.94783 -3.2760771e-06 -4.8151253e-06 -3.244938e-06 -1.768168e-06 -375.94783 0 Loop time of 1.13098 on 1 procs for 925 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 = -375.587129239 -375.947829394 -375.947829394 Force two-norm initial, final = 2.99815 8.68472e-09 Force max component initial, final = 2.27094 6.21792e-09 Final line search alpha, max atom move = 1 6.21792e-09 Iterations, force evaluations = 925 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97935 | 0.97935 | 0.97935 | 0.0 | 86.59 Neigh | 0.040843 | 0.040843 | 0.040843 | 0.0 | 3.61 Comm | 0.022617 | 0.022617 | 0.022617 | 0.0 | 2.00 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.10 Other | | 0.0869 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17900 ave 17900 max 17900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17900 Ave neighs/atom = 154.31 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334581 -375.93102 -375.93102 82.847597 978.16618 -226.82476 -502.79863 -375.93102 0 334600 -376.1776 -376.1776 41.723361 141.05776 -319.97365 304.08597 -376.1776 0 334700 -376.21939 -376.21939 -6.5427793 10.047027 -27.84895 -1.8264153 -376.21939 0 334800 -376.22046 -376.22046 1.3357809 -4.8296854 5.5745581 3.2624701 -376.22046 0 334900 -376.22048 -376.22048 -0.86165687 -2.1134652 0.04783334 -0.51933876 -376.22048 0 335000 -376.22048 -376.22048 0.0067303148 -0.094888071 0.003263162 0.11181585 -376.22048 0 335100 -376.22048 -376.22048 -0.0063521503 -0.0043557806 -0.0079919046 -0.0067087658 -376.22048 0 335200 -376.22048 -376.22048 -6.3816956e-08 -6.6724877e-08 -9.3591738e-07 8.1119139e-07 -376.22048 0 335300 -376.22048 -376.22048 -3.4959502e-08 -1.175286e-07 -1.3184414e-07 1.4449424e-07 -376.22048 0 335354 -376.22048 -376.22048 -2.5921305e-09 -6.9904792e-10 -1.3611634e-09 -5.7161803e-09 -376.22048 0 Loop time of 0.943866 on 1 procs for 773 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 = -375.931022955 -376.220480249 -376.220480249 Force two-norm initial, final = 2.24462 1.15158e-11 Force max component initial, final = 1.26517 7.41215e-12 Final line search alpha, max atom move = 1 7.41215e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83828 | 0.83828 | 0.83828 | 0.0 | 88.81 Neigh | 0.022617 | 0.022617 | 0.022617 | 0.0 | 2.40 Comm | 0.018476 | 0.018476 | 0.018476 | 0.0 | 1.96 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.10 Other | | 0.06344 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17986 ave 17986 max 17986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17986 Ave neighs/atom = 155.052 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335354 -376.41056 -376.41056 -171.44692 210.57711 -83.034017 -641.88386 -376.41056 0 335400 -376.73678 -376.73678 -54.491938 -66.691508 -44.462095 -52.32221 -376.73678 0 335500 -376.7538 -376.7538 11.615243 -9.2454351 19.004426 25.086737 -376.7538 0 335600 -376.75428 -376.75428 0.18657483 0.76949959 -1.2434585 1.0336835 -376.75428 0 335700 -376.75431 -376.75431 -0.079917345 0.028077541 -0.022277583 -0.24555199 -376.75431 0 335800 -376.75431 -376.75431 -0.00044929251 0.051247899 0.047121293 -0.09971707 -376.75431 0 335900 -376.75431 -376.75431 -0.049258102 -0.10452361 0.033851661 -0.077102355 -376.75431 0 336000 -376.75431 -376.75431 -0.0195896 -0.047365766 0.013745669 -0.025148703 -376.75431 0 336100 -376.75431 -376.75431 0.005435818 0.0052294592 0.0080080985 0.0030698962 -376.75431 0 336122 -376.75431 -376.75431 1.3958981e-06 7.5095061e-06 -9.1881942e-06 5.8663824e-06 -376.75431 0 Loop time of 0.937511 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.410555554 -376.754306951 -376.754306951 Force two-norm initial, final = 1.95607 4.1371e-07 Force max component initial, final = 0.90052 1.665e-07 Final line search alpha, max atom move = 1 1.665e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82204 | 0.82204 | 0.82204 | 0.0 | 87.68 Neigh | 0.032672 | 0.032672 | 0.032672 | 0.0 | 3.49 Comm | 0.018474 | 0.018474 | 0.018474 | 0.0 | 1.97 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.10 Other | | 0.06326 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336122 -377.14664 -377.14664 -694.63687 -1839.0541 217.93587 -462.79239 -377.14664 0 336200 -377.47563 -377.47563 -28.627988 -34.74502 -27.872259 -23.266685 -377.47563 0 336300 -377.47714 -377.47714 -89.866972 -71.145142 -94.722893 -103.73288 -377.47714 0 336400 -377.47724 -377.47724 -0.66535914 -1.0551815 0.20286862 -1.1437645 -377.47724 0 336500 -377.47724 -377.47724 0.022368815 -0.024983763 -0.012059355 0.10414956 -377.47724 0 336600 -377.47724 -377.47724 0.0057500459 0.0051150501 0.0012411534 0.010893934 -377.47724 0 336700 -377.47724 -377.47724 2.8666894e-05 5.8804894e-05 -2.6813626e-05 5.4009414e-05 -377.47724 0 336800 -377.47724 -377.47724 -8.1071259e-09 -3.3182699e-07 6.1872236e-07 -3.1121675e-07 -377.47724 0 336900 -377.47724 -377.47724 -2.2680715e-08 -3.6396745e-08 -7.672389e-09 -2.3973012e-08 -377.47724 0 336915 -377.47724 -377.47724 2.0583107e-09 3.9298689e-09 1.3399091e-10 2.1110724e-09 -377.47724 0 Loop time of 0.938763 on 1 procs for 793 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 = -377.146640003 -377.477244893 -377.477244893 Force two-norm initial, final = 3.03853 7.17315e-12 Force max component initial, final = 2.36276 5.032e-12 Final line search alpha, max atom move = 1 5.032e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84933 | 0.84933 | 0.84933 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017366 | 0.017366 | 0.017366 | 0.0 | 1.85 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.10 Other | | 0.07099 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17952 ave 17952 max 17952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17952 Ave neighs/atom = 154.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336915 -377.87999 -377.87999 -754.16381 -2500.414 270.57643 -32.65386 -377.87999 0 337000 -378.10349 -378.10349 -26.331065 -96.270958 23.516051 -6.2382865 -378.10349 0 337100 -378.10501 -378.10501 9.4823234 7.6179557 11.357657 9.4713579 -378.10501 0 337200 -378.1051 -378.1051 -3.9810584 -0.071637602 -14.449281 2.5777435 -378.1051 0 337300 -378.10511 -378.10511 -1.6432501 -1.4744827 -2.1152291 -1.3400386 -378.10511 0 337400 -378.10511 -378.10511 0.00068352702 0.014105689 -0.031965455 0.019910347 -378.10511 0 337500 -378.10511 -378.10511 7.264485e-06 0.00017796331 -0.00070603442 0.00054986456 -378.10511 0 337600 -378.10511 -378.10511 -2.9834901e-08 -1.4764479e-07 3.0309771e-07 -2.4495762e-07 -378.10511 0 337700 -378.10511 -378.10511 1.2356753e-08 1.2884184e-08 -2.3718349e-08 4.7904425e-08 -378.10511 0 337745 -378.10511 -378.10511 -3.0233847e-09 3.1264536e-10 -2.3293668e-09 -7.0534326e-09 -378.10511 0 Loop time of 0.989702 on 1 procs for 830 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 = -377.879992438 -378.105110609 -378.105110609 Force two-norm initial, final = 3.55365 1.98808e-11 Force max component initial, final = 3.20092 8.98985e-12 Final line search alpha, max atom move = 1 8.98985e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90116 | 0.90116 | 0.90116 | 0.0 | 91.05 Neigh | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.11 Comm | 0.018314 | 0.018314 | 0.018314 | 0.0 | 1.85 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.10 Other | | 0.06801 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18024 ave 18024 max 18024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18024 Ave neighs/atom = 155.379 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337745 -378.28948 -378.28948 -349.62317 -1350.8486 232.46955 69.509525 -378.28948 0 337800 -378.44327 -378.44327 -52.454322 -161.96791 -78.047073 82.652018 -378.44327 0 337900 -378.44682 -378.44682 82.947213 24.099832 72.180895 152.56091 -378.44682 0 338000 -378.44879 -378.44879 -66.748622 -40.391024 -61.026349 -98.828492 -378.44879 0 338100 -378.44927 -378.44927 -3.6392147 -1.117678 -7.639413 -2.1605531 -378.44927 0 338200 -378.44942 -378.44942 2.2546917 8.7576173 -11.648475 9.6549332 -378.44942 0 338300 -378.44945 -378.44945 -0.73483684 2.2315994 -3.6840451 -0.75206481 -378.44945 0 338400 -378.44946 -378.44946 0.37023631 -0.39685047 1.0662674 0.44129196 -378.44946 0 338500 -378.44946 -378.44946 -0.025948451 0.013687842 -0.10506786 0.013534662 -378.44946 0 338600 -378.44946 -378.44946 -0.00025992129 -0.00029078558 -5.8545554e-05 -0.00043043273 -378.44946 0 338700 -378.44946 -378.44946 9.1185779e-05 5.8702419e-05 0.0001081774 0.00010667752 -378.44946 0 338800 -378.44946 -378.44946 -6.981859e-09 -3.5118219e-07 2.7649395e-08 3.0258722e-07 -378.44946 0 338900 -378.44946 -378.44946 6.8860581e-09 2.0469289e-09 6.8348268e-09 1.1776418e-08 -378.44946 0 338901 -378.44946 -378.44946 -1.0380458e-08 1.8271001e-08 1.908134e-08 -6.8493714e-08 -378.44946 0 Loop time of 1.3486 on 1 procs for 1156 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 = -378.289484413 -378.44946197 -378.44946197 Force two-norm initial, final = 2.18755 9.87606e-11 Force max component initial, final = 1.72282 8.72543e-11 Final line search alpha, max atom move = 1 8.72543e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2262 | 1.2262 | 1.2262 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025858 | 0.025858 | 0.025858 | 0.0 | 1.92 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.10 Other | | 0.09492 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18020 ave 18020 max 18020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18020 Ave neighs/atom = 155.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338901 -378.4012 -378.4012 -144.42276 -689.88932 202.07591 54.545142 -378.4012 0 339000 -378.74519 -378.74519 117.63351 8.757263 225.4806 118.66266 -378.74519 0 339100 -378.80676 -378.80676 -39.469683 -63.96056 4.5873171 -59.035805 -378.80676 0 339200 -378.81047 -378.81047 -7.062926 -11.968805 -3.3337896 -5.8861835 -378.81047 0 339300 -378.81049 -378.81049 0.45666569 -0.12362778 0.29030035 1.2033245 -378.81049 0 339400 -378.8105 -378.8105 0.74092994 1.5051742 0.44147843 0.27613724 -378.8105 0 339500 -378.8105 -378.8105 0.046274382 0.10413966 0.014129628 0.020553862 -378.8105 0 339574 -378.8105 -378.8105 0.013247602 0.027660175 0.00062839803 0.011454234 -378.8105 0 Loop time of 0.854643 on 1 procs for 673 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.401197309 -378.810495182 -378.810495182 Force two-norm initial, final = 1.66463 3.88968e-05 Force max component initial, final = 0.890955 3.46578e-05 Final line search alpha, max atom move = 1 3.46578e-05 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73827 | 0.73827 | 0.73827 | 0.0 | 86.38 Neigh | 0.040475 | 0.040475 | 0.040475 | 0.0 | 4.74 Comm | 0.016868 | 0.016868 | 0.016868 | 0.0 | 1.97 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.09 Other | | 0.05817 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18380 ave 18380 max 18380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18380 Ave neighs/atom = 158.448 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339574 -378.81372 -378.81372 -516.83928 -1386.5008 63.732293 -227.74939 -378.81372 0 339600 -379.10605 -379.10605 -1180.4437 -1229.6614 -970.73048 -1340.9393 -379.10605 0 339700 -379.13514 -379.13514 -88.999426 -150.26087 -61.831805 -54.905607 -379.13514 0 339800 -379.13819 -379.13819 -7.7657171 4.3520882 -17.63189 -10.01735 -379.13819 0 339900 -379.13835 -379.13835 -0.95497529 1.388133 -1.9636972 -2.2893617 -379.13835 0 340000 -379.13835 -379.13835 -0.0092649508 0.029939572 -0.063952537 0.006218113 -379.13835 0 340100 -379.13835 -379.13835 0.0099320573 0.00081370212 0.0087792299 0.02020324 -379.13835 0 340200 -379.13835 -379.13835 -0.00040121733 -0.00020359235 -3.9060699e-05 -0.00096099894 -379.13835 0 340300 -379.13835 -379.13835 -8.0864368e-07 -7.1153763e-07 -9.5910829e-07 -7.5528512e-07 -379.13835 0 340400 -379.13835 -379.13835 -4.8141472e-08 -3.6891625e-08 -4.5770768e-08 -6.1762024e-08 -379.13835 0 340484 -379.13835 -379.13835 4.7510415e-10 -2.2618575e-10 6.3680838e-10 1.0146898e-09 -379.13835 0 Loop time of 1.09862 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 = -378.813724403 -379.138352348 -379.138352348 Force two-norm initial, final = 2.4961 6.53789e-12 Force max component initial, final = 1.74775 2.7407e-12 Final line search alpha, max atom move = 1 2.7407e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 91.22 Neigh | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.09 Comm | 0.020028 | 0.020028 | 0.020028 | 0.0 | 1.82 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.11 Other | | 0.07411 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18120 ave 18120 max 18120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18120 Ave neighs/atom = 156.207 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340484 -379.10128 -379.10128 -732.73466 -1418.5053 -312.6355 -467.06318 -379.10128 0 340500 -379.40288 -379.40288 -104.67665 -75.533225 -236.34402 -2.1527032 -379.40288 0 340600 -379.44094 -379.44094 -7.9079827 5.2682175 -10.039432 -18.952734 -379.44094 0 340700 -379.44126 -379.44126 3.1970219 -9.9697758 16.833621 2.7272209 -379.44126 0 340800 -379.44126 -379.44126 -1.3813722 -0.51728588 -2.8575855 -0.76924534 -379.44126 0 340900 -379.44126 -379.44126 -0.02768953 -0.15722119 -0.11536573 0.18951833 -379.44126 0 341000 -379.44126 -379.44126 -5.4922282e-05 -0.00022809798 0.00026773382 -0.00020440269 -379.44126 0 341100 -379.44126 -379.44126 -0.0001288158 -0.000152411 -9.9331765e-05 -0.00013470463 -379.44126 0 341176 -379.44126 -379.44126 -2.8046369e-07 -4.6199953e-06 2.3037362e-06 1.474868e-06 -379.44126 0 Loop time of 0.837527 on 1 procs for 692 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 = -379.101280647 -379.441264469 -379.441264469 Force two-norm initial, final = 2.8278 6.88074e-09 Force max component initial, final = 1.78331 5.80026e-09 Final line search alpha, max atom move = 1 5.80026e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76517 | 0.76517 | 0.76517 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01542 | 0.01542 | 0.01542 | 0.0 | 1.84 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.10 Other | | 0.05599 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2629 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18214 ave 18214 max 18214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18214 Ave neighs/atom = 157.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341176 -379.44906 -379.44906 -976.16803 -2126.1167 -430.98982 -371.39759 -379.44906 0 341200 -379.75228 -379.75228 -115.37568 -389.57986 -422.81042 466.26323 -379.75228 0 341300 -379.77445 -379.77445 -12.071682 -37.831507 6.654647 -5.0381869 -379.77445 0 341400 -379.77523 -379.77523 14.990126 -9.2738039 41.398213 12.84597 -379.77523 0 341500 -379.77535 -379.77535 -6.0983082 -10.616635 -4.6298683 -3.0484212 -379.77535 0 341600 -379.77536 -379.77536 -0.29814913 -0.18380039 -0.14749525 -0.56315175 -379.77536 0 341656 -379.77536 -379.77536 -0.069731315 -0.037896392 -0.12323002 -0.048067536 -379.77536 0 Loop time of 0.554503 on 1 procs for 480 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 = -379.449064217 -379.77536453 -379.77536453 Force two-norm initial, final = 3.46223 0.000178774 Force max component initial, final = 2.66747 0.000154246 Final line search alpha, max atom move = 1 0.000154246 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50299 | 0.50299 | 0.50299 | 0.0 | 90.71 Neigh | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.20 Comm | 0.01011 | 0.01011 | 0.01011 | 0.0 | 1.82 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.10 Other | | 0.0397 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622 ave 2622 max 2622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 156.603 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341656 -379.80581 -379.80581 -916.27897 -2424.3798 -231.28567 -93.171435 -379.80581 0 341700 -380.06844 -380.06844 -154.20314 -406.557 -2.3171007 -53.735325 -380.06844 0 341800 -380.08222 -380.08222 34.848576 107.3719 -59.163164 56.336991 -380.08222 0 341900 -380.08286 -380.08286 -31.662094 -28.554374 -27.289068 -39.142839 -380.08286 0 342000 -380.08289 -380.08289 0.2738969 1.7899008 0.079629053 -1.0478391 -380.08289 0 342100 -380.08289 -380.08289 0.10667177 -0.047504898 -0.11615787 0.48367809 -380.08289 0 342200 -380.08289 -380.08289 -0.10222769 -0.23270239 0.087179342 -0.16116001 -380.08289 0 342300 -380.08289 -380.08289 0.11614385 0.012977691 0.18696382 0.14849005 -380.08289 0 342400 -380.08289 -380.08289 -0.022302796 -0.029703054 -0.012578371 -0.024626963 -380.08289 0 342406 -380.08289 -380.08289 -0.0038487694 -0.024383371 0.027884291 -0.015047229 -380.08289 0 Loop time of 0.932089 on 1 procs for 750 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 = -379.805808562 -380.082890717 -380.082890717 Force two-norm initial, final = 3.56303 5.04101e-05 Force max component initial, final = 3.03402 3.48722e-05 Final line search alpha, max atom move = 1 3.48722e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81063 | 0.81063 | 0.81063 | 0.0 | 86.97 Neigh | 0.035257 | 0.035257 | 0.035257 | 0.0 | 3.78 Comm | 0.019333 | 0.019333 | 0.019333 | 0.0 | 2.07 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.17 Other | | 0.06511 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 157.638 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342406 -380.11258 -380.11258 -1037.0491 -2620.4273 1.7674549 -492.48731 -380.11258 0 342500 -380.30539 -380.30539 -17.296759 -8.0175587 -47.799689 3.9269725 -380.30539 0 342600 -380.30806 -380.30806 8.9834342 5.3931712 11.011756 10.545375 -380.30806 0 342700 -380.30837 -380.30837 -3.7757049 1.8300021 -1.5595408 -11.597576 -380.30837 0 342800 -380.3084 -380.3084 0.013020742 -0.98101309 0.64173913 0.3783362 -380.3084 0 342900 -380.3084 -380.3084 -0.081194788 -0.44996765 0.033612083 0.17277121 -380.3084 0 342963 -380.3084 -380.3084 0.0001487721 0.0010949727 -0.0004914328 -0.00015722359 -380.3084 0 Loop time of 0.655547 on 1 procs for 557 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 = -380.112584888 -380.308399234 -380.308399234 Force two-norm initial, final = 3.67293 4.08557e-06 Force max component initial, final = 3.2726 1.51857e-06 Final line search alpha, max atom move = 1 1.51857e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59865 | 0.59865 | 0.59865 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012028 | 0.012028 | 0.012028 | 0.0 | 1.83 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.04413 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2629 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18380 ave 18380 max 18380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18380 Ave neighs/atom = 158.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342963 -380.26849 -380.26849 -524.74808 -1275.2725 373.26854 -672.24031 -380.26849 0 343000 -380.43888 -380.43888 626.56958 1023.4848 170.26492 685.95897 -380.43888 0 343100 -380.45907 -380.45907 -46.729535 1.4350662 -52.886738 -88.736933 -380.45907 0 343200 -380.45951 -380.45951 -4.45458 -2.7748324 -10.682859 0.093951071 -380.45951 0 343300 -380.45952 -380.45952 0.8618768 0.98614103 1.1926494 0.40683994 -380.45952 0 343400 -380.45952 -380.45952 0.07712225 0.22825401 -0.072058034 0.075170774 -380.45952 0 343498 -380.45952 -380.45952 0.0025444867 0.00086887022 0.0043951632 0.0023694267 -380.45952 0 Loop time of 0.646076 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.268489576 -380.459524693 -380.459524693 Force two-norm initial, final = 2.34126 1.51601e-05 Force max component initial, final = 1.58721 5.44873e-06 Final line search alpha, max atom move = 1 5.44873e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59022 | 0.59022 | 0.59022 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011778 | 0.011778 | 0.011778 | 0.0 | 1.82 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.09 Other | | 0.0434 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2634 ave 2634 max 2634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18388 ave 18388 max 18388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18388 Ave neighs/atom = 158.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343498 -380.21711 -380.21711 683.08287 1324.4124 758.87383 -34.037667 -380.21711 0 343500 -380.22569 -380.22569 -184.17203 -1122.5483 -232.7026 802.73475 -380.22569 0 343600 -380.45119 -380.45119 -729.34333 -421.42936 -758.71608 -1007.8846 -380.45119 0 343700 -380.46372 -380.46372 5.7855119 52.792184 18.963871 -54.399519 -380.46372 0 343800 -380.46647 -380.46647 61.256996 86.936693 60.601936 36.23236 -380.46647 0 343900 -380.46669 -380.46669 -10.080982 -17.908064 2.389786 -14.724668 -380.46669 0 344000 -380.46671 -380.46671 3.194476 4.6184554 3.4568201 1.5081526 -380.46671 0 344100 -380.46671 -380.46671 0.094683761 0.22022265 0.089727974 -0.025899339 -380.46671 0 344200 -380.46671 -380.46671 0.066333464 0.047289224 0.10871897 0.042992196 -380.46671 0 344300 -380.46671 -380.46671 -7.8439023e-05 -0.00020344216 0.00034059977 -0.00037247468 -380.46671 0 344400 -380.46671 -380.46671 -1.4491813e-06 -1.1097145e-05 1.6289248e-05 -9.5396473e-06 -380.46671 0 344500 -380.46671 -380.46671 5.0795233e-08 1.0263385e-08 7.0134854e-08 7.1987458e-08 -380.46671 0 344530 -380.46671 -380.46671 6.7658735e-09 9.4259278e-09 1.430305e-08 -3.4313577e-09 -380.46671 0 Loop time of 1.31034 on 1 procs for 1032 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 = -380.217108153 -380.466706814 -380.466706814 Force two-norm initial, final = 2.29207 2.22492e-11 Force max component initial, final = 1.6441 1.76931e-11 Final line search alpha, max atom move = 1 1.76931e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1559 | 1.1559 | 1.1559 | 0.0 | 88.22 Neigh | 0.044011 | 0.044011 | 0.044011 | 0.0 | 3.36 Comm | 0.025183 | 0.025183 | 0.025183 | 0.0 | 1.92 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.09 Other | | 0.08377 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 159.448 Neighbor list builds = 83 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344530 -379.8878 -379.8878 2325.515 4448.8769 1324.2966 1203.3715 -379.8878 0 344600 -380.07899 -380.07899 -34.048846 -64.25326 -8.0105268 -29.882752 -380.07899 0 344700 -380.08011 -380.08011 35.887824 24.743054 28.199432 54.720987 -380.08011 0 344800 -380.0802 -380.0802 -0.19418998 0.17863048 0.89615942 -1.6573598 -380.0802 0 344900 -380.0802 -380.0802 -1.1480736 -0.68796645 -1.1269884 -1.6292659 -380.0802 0 345000 -380.0802 -380.0802 -0.045996165 -0.063914186 -0.03844968 -0.03562463 -380.0802 0 345020 -380.0802 -380.0802 0.026283232 0.048632926 0.02726119 0.0029555796 -380.0802 0 Loop time of 0.597182 on 1 procs for 490 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 = -379.887802643 -380.080199024 -380.080199024 Force two-norm initial, final = 6.09196 6.96251e-05 Force max component initial, final = 5.50558 5.99452e-05 Final line search alpha, max atom move = 1 5.99452e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54543 | 0.54543 | 0.54543 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01085 | 0.01085 | 0.01085 | 0.0 | 1.82 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.10 Other | | 0.04021 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2613 ave 2613 max 2613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18442 ave 18442 max 18442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18442 Ave neighs/atom = 158.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345020 -378.82927 -378.82927 4093.9444 7407.7066 2098.2401 2775.8865 -378.82927 0 345100 -379.32751 -379.32751 -1018.7915 -981.56893 -559.4113 -1515.3942 -379.32751 0 345200 -379.51518 -379.51518 89.595372 191.88328 -388.64791 465.55075 -379.51518 0 345300 -379.52 -379.52 1.2070962 1.3284163 -1.3285801 3.6214522 -379.52 0 345400 -379.52003 -379.52003 0.043961321 0.09557384 -0.10290873 0.13921886 -379.52003 0 345500 -379.52003 -379.52003 0.011481718 0.0035717184 0.028555464 0.0023179704 -379.52003 0 345600 -379.52003 -379.52003 0.0026634393 -0.010915428 0.025063897 -0.0061581509 -379.52003 0 345700 -379.52003 -379.52003 0.0002547015 0.00016487733 0.00075154809 -0.00015232091 -379.52003 0 345800 -379.52003 -379.52003 -1.1629661e-06 -2.0797949e-06 3.9411361e-07 -1.803217e-06 -379.52003 0 345900 -379.52003 -379.52003 7.2741947e-09 7.5247078e-10 1.2118061e-08 8.9520521e-09 -379.52003 0 345939 -379.52003 -379.52003 -2.1910551e-09 -8.3186717e-09 7.5517083e-10 9.9033562e-10 -379.52003 0 Loop time of 1.14416 on 1 procs for 919 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 = -378.829270868 -379.520026412 -379.520026412 Force two-norm initial, final = 10.3173 1.44902e-11 Force max component initial, final = 9.19513 1.04346e-11 Final line search alpha, max atom move = 1 1.04346e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0147 | 1.0147 | 1.0147 | 0.0 | 88.69 Neigh | 0.030266 | 0.030266 | 0.030266 | 0.0 | 2.65 Comm | 0.022278 | 0.022278 | 0.022278 | 0.0 | 1.95 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.10 Other | | 0.07562 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2634 ave 2634 max 2634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18236 ave 18236 max 18236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18236 Ave neighs/atom = 157.207 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345939 -378.18288 -378.18288 4353.4997 7026.2184 2104.3919 3929.8889 -378.18288 0 346000 -378.58663 -378.58663 42.872739 38.574265 54.553333 35.490618 -378.58663 0 346100 -378.59511 -378.59511 -1.9336935 -5.3019406 -8.3919699 7.89283 -378.59511 0 346200 -378.5952 -378.5952 -4.8309474 -0.4927543 -10.121527 -3.8785614 -378.5952 0 346300 -378.59521 -378.59521 -0.039560532 0.24923764 -0.49742887 0.12950963 -378.59521 0 346400 -378.59521 -378.59521 0.28269863 0.4625709 0.51301348 -0.12748848 -378.59521 0 346500 -378.59521 -378.59521 0.17311842 0.24297119 0.28097743 -0.0045933489 -378.59521 0 346600 -378.59521 -378.59521 0.10137013 0.053345131 0.032966258 0.21779901 -378.59521 0 346700 -378.59521 -378.59521 -0.001022204 -0.0088235035 0.0039783962 0.0017784954 -378.59521 0 346800 -378.59521 -378.59521 -8.8373454e-07 -5.3003089e-06 -1.2909266e-06 3.940032e-06 -378.59521 0 346900 -378.59521 -378.59521 7.7331382e-09 3.7035711e-08 -9.2680796e-09 -4.5682165e-09 -378.59521 0 346995 -378.59521 -378.59521 3.2387136e-09 -1.9140434e-09 6.4312977e-09 5.1988866e-09 -378.59521 0 Loop time of 1.25177 on 1 procs for 1056 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 = -378.182884371 -378.59521093 -378.59521093 Force two-norm initial, final = 10.6701 1.08472e-11 Force max component initial, final = 8.79365 8.11575e-12 Final line search alpha, max atom move = 1 8.11575e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1417 | 1.1417 | 1.1417 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 1.84 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 0.10 Other | | 0.0855 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2627 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18312 ave 18312 max 18312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18312 Ave neighs/atom = 157.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346995 -377.07456 -377.07456 4777.5649 8393.5276 1640.9354 4298.2319 -377.07456 0 347000 -377.3812 -377.3812 -1366.0455 -2522.2562 -769.23775 -806.64254 -377.3812 0 347100 -377.555 -377.555 -54.307329 -69.876954 -42.191784 -50.853248 -377.555 0 347200 -377.55613 -377.55613 -10.425683 -9.8917015 -11.188388 -10.196958 -377.55613 0 347300 -377.55618 -377.55618 -0.7674118 0.03554834 -1.8705884 -0.46719535 -377.55618 0 347400 -377.55618 -377.55618 -0.055195548 0.047147704 0.25486886 -0.46760321 -377.55618 0 347500 -377.55618 -377.55618 -0.0001691106 0.013515904 -0.020659734 0.006636498 -377.55618 0 347600 -377.55618 -377.55618 -6.6569208e-05 4.9073609e-05 9.0751615e-05 -0.00033953285 -377.55618 0 347700 -377.55618 -377.55618 3.9316382e-07 -2.896837e-07 -1.3998788e-06 2.869054e-06 -377.55618 0 347800 -377.55618 -377.55618 -1.9192524e-07 -1.3722624e-07 -2.5519307e-07 -1.8335641e-07 -377.55618 0 347900 -377.55618 -377.55618 1.1137692e-09 2.6456363e-09 -8.0923866e-10 1.5049099e-09 -377.55618 0 347930 -377.55618 -377.55618 2.7574358e-10 -6.9903591e-11 2.193699e-09 -1.2965647e-09 -377.55618 0 Loop time of 1.09237 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.074564016 -377.556183213 -377.556183213 Force two-norm initial, final = 12.3151 4.61815e-12 Force max component initial, final = 10.5736 2.79263e-12 Final line search alpha, max atom move = 1 2.79263e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99352 | 0.99352 | 0.99352 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020636 | 0.020636 | 0.020636 | 0.0 | 1.89 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.10 Other | | 0.07695 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18234 ave 18234 max 18234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18234 Ave neighs/atom = 157.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347930 -375.99654 -375.99654 3961.8655 7147.4155 652.85901 4085.3221 -375.99654 0 348000 -376.76344 -376.76344 30.489543 -61.556473 -39.535379 192.56048 -376.76344 0 348100 -376.7771 -376.7771 -23.663058 -74.607239 4.7468044 -1.1287407 -376.7771 0 348200 -376.77794 -376.77794 -0.93784784 1.0745633 -3.8445952 -0.043511533 -376.77794 0 348300 -376.77797 -376.77797 0.63130953 -2.4388877 1.2665317 3.0662846 -376.77797 0 348400 -376.77798 -376.77798 0.11458472 -0.10882082 0.11796027 0.3346147 -376.77798 0 348500 -376.77798 -376.77798 0.045174413 -0.04062723 0.10459976 0.071550707 -376.77798 0 348600 -376.77798 -376.77798 0.015186578 -0.0058573422 0.061934874 -0.010517797 -376.77798 0 348700 -376.77798 -376.77798 0.00052970196 0.00047751637 0.00062961622 0.00048197328 -376.77798 0 348800 -376.77798 -376.77798 3.570871e-07 3.1930516e-07 4.250274e-07 3.2692873e-07 -376.77798 0 348846 -376.77798 -376.77798 -6.2934603e-09 -7.1550149e-10 -1.4704552e-08 -3.4603275e-09 -376.77798 0 Loop time of 1.07428 on 1 procs for 916 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 = -375.996542184 -376.777979513 -376.777979513 Force two-norm initial, final = 10.7716 2.6711e-11 Force max component initial, final = 9.07992 1.88786e-11 Final line search alpha, max atom move = 1 1.88786e-11 Iterations, force evaluations = 916 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97903 | 0.97903 | 0.97903 | 0.0 | 91.13 Neigh | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.13 Comm | 0.020267 | 0.020267 | 0.020267 | 0.0 | 1.89 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.10 Other | | 0.07231 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2611 ave 2611 max 2611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17862 ave 17862 max 17862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17862 Ave neighs/atom = 153.983 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348846 -375.91266 -375.91266 1918.5643 1851.4289 261.96925 3642.2947 -375.91266 0 348900 -376.3394 -376.3394 599.90967 276.72928 757.47198 765.52774 -376.3394 0 349000 -376.38609 -376.38609 -62.804762 -250.97858 139.51007 -76.945779 -376.38609 0 349100 -376.39106 -376.39106 49.797157 7.4809153 94.01619 47.894365 -376.39106 0 349200 -376.39141 -376.39141 -5.6870767 -13.257506 -12.040482 8.2367583 -376.39141 0 349300 -376.39147 -376.39147 0.30149315 -0.18454932 1.0046498 0.084379002 -376.39147 0 349400 -376.39147 -376.39147 0.032700125 -0.0092388929 0.11361826 -0.0062789901 -376.39147 0 349430 -376.39147 -376.39147 0.019218087 -0.00096552182 0.031044972 0.027574811 -376.39147 0 Loop time of 0.72725 on 1 procs for 584 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.912660581 -376.391469488 -376.391469488 Force two-norm initial, final = 5.75643 5.8698e-05 Force max component initial, final = 4.66928 4.00661e-05 Final line search alpha, max atom move = 1 4.00661e-05 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61132 | 0.61132 | 0.61132 | 0.0 | 84.06 Neigh | 0.053703 | 0.053703 | 0.053703 | 0.0 | 7.38 Comm | 0.015247 | 0.015247 | 0.015247 | 0.0 | 2.10 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.10 Other | | 0.04616 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17930 ave 17930 max 17930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17930 Ave neighs/atom = 154.569 Neighbor list builds = 102 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349430 -376.0061 -376.0061 735.14888 -1036.902 316.20352 2926.1451 -376.0061 0 349500 -376.39811 -376.39811 50.13789 68.647706 14.513906 67.252057 -376.39811 0 349600 -376.40516 -376.40516 24.761114 2.4791963 16.982979 54.821167 -376.40516 0 349700 -376.40578 -376.40578 -12.413923 -1.4660391 -11.976088 -23.799642 -376.40578 0 349800 -376.40579 -376.40579 -0.044349497 -0.020518006 -0.080756718 -0.031773767 -376.40579 0 349900 -376.40579 -376.40579 -0.39547626 -0.43340247 -0.50719186 -0.24583447 -376.40579 0 350000 -376.40579 -376.40579 -0.072028169 -0.080109529 -0.088329041 -0.047645936 -376.40579 0 350100 -376.40579 -376.40579 -0.05442824 -0.023439686 -0.073328275 -0.06651676 -376.40579 0 350200 -376.40579 -376.40579 2.2026077e-05 3.1792385e-05 2.820734e-05 6.0785054e-06 -376.40579 0 350265 -376.40579 -376.40579 7.4110566e-07 2.9213627e-06 -9.7102252e-07 2.7297682e-07 -376.40579 0 Loop time of 1.03796 on 1 procs for 835 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 = -376.006097221 -376.405792708 -376.405792708 Force two-norm initial, final = 4.48966 2.91004e-08 Force max component initial, final = 3.77621 9.34469e-09 Final line search alpha, max atom move = 1 9.34469e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90729 | 0.90729 | 0.90729 | 0.0 | 87.41 Neigh | 0.035234 | 0.035234 | 0.035234 | 0.0 | 3.39 Comm | 0.025156 | 0.025156 | 0.025156 | 0.0 | 2.42 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.10 Other | | 0.06909 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17970 ave 17970 max 17970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17970 Ave neighs/atom = 154.914 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350265 -376.23612 -376.23612 -188.54998 -2351.3685 30.601788 1755.1167 -376.23612 0 350300 -376.35545 -376.35545 21.745693 16.339662 94.543099 -45.645683 -376.35545 0 350400 -376.36145 -376.36145 -1.4154184 -4.3901892 -10.072424 10.216358 -376.36145 0 350500 -376.36255 -376.36255 -14.827522 -9.2946443 -24.975635 -10.212287 -376.36255 0 350600 -376.36257 -376.36257 0.30550293 0.16285142 0.19627555 0.55738182 -376.36257 0 350690 -376.36257 -376.36257 0.033139434 0.026415532 0.032231772 0.040771 -376.36257 0 Loop time of 0.48799 on 1 procs for 425 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 = -376.236122498 -376.36256604 -376.36256604 Force two-norm initial, final = 4.0609 0.000100178 Force max component initial, final = 3.03832 5.24627e-05 Final line search alpha, max atom move = 1 5.24627e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44363 | 0.44363 | 0.44363 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091639 | 0.0091639 | 0.0091639 | 0.0 | 1.88 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.10 Other | | 0.03463 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17702 ave 17702 max 17702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17702 Ave neighs/atom = 152.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350690 -376.22939 -376.22939 -161.47174 -956.78122 -382.20583 854.57181 -376.22939 0 350700 -376.31337 -376.31337 551.03643 448.60004 720.67538 483.83386 -376.31337 0 350800 -376.34314 -376.34314 -56.263097 -74.775043 -31.300039 -62.714209 -376.34314 0 350900 -376.34329 -376.34329 1.3821871 2.1041689 3.7765634 -1.734171 -376.34329 0 351000 -376.34331 -376.34331 -2.1370602 -2.023422 -1.3348443 -3.0529144 -376.34331 0 351100 -376.34331 -376.34331 -0.010781698 0.07591951 -0.069026238 -0.039238365 -376.34331 0 351200 -376.34331 -376.34331 -0.0016569826 -0.0015190427 -0.0021267296 -0.0013251755 -376.34331 0 351300 -376.34331 -376.34331 -8.3888922e-05 -0.00012689817 -5.8421513e-05 -6.634708e-05 -376.34331 0 351348 -376.34331 -376.34331 5.2095513e-07 7.2907338e-06 -6.2201804e-06 4.9231194e-07 -376.34331 0 Loop time of 0.757413 on 1 procs for 658 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.229386104 -376.343307065 -376.343307065 Force two-norm initial, final = 2.20252 1.2481e-08 Force max component initial, final = 1.23444 9.40381e-09 Final line search alpha, max atom move = 1 9.40381e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68047 | 0.68047 | 0.68047 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014379 | 0.014379 | 0.014379 | 0.0 | 1.90 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.10 Other | | 0.06166 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2634 ave 2634 max 2634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351348 -376.30588 -376.30588 44.713257 390.38776 -280.81432 24.566332 -376.30588 0 351400 -376.43666 -376.43666 27.885735 57.898977 -9.6906189 35.448847 -376.43666 0 351500 -376.44964 -376.44964 75.641489 81.194542 73.361377 72.368549 -376.44964 0 351600 -376.45 -376.45 12.675446 7.8249399 18.944623 11.256775 -376.45 0 351700 -376.45001 -376.45001 -1.2215919 0.28545655 -2.7848676 -1.1653645 -376.45001 0 351800 -376.45001 -376.45001 0.085890322 0.108157 0.19103829 -0.041524321 -376.45001 0 351900 -376.45001 -376.45001 -0.00019774359 7.0335911e-05 -0.00070640627 4.2839584e-05 -376.45001 0 352000 -376.45001 -376.45001 -3.779543e-06 -6.046391e-06 5.0749453e-06 -1.0367183e-05 -376.45001 0 352100 -376.45001 -376.45001 7.0356564e-09 5.45183e-08 1.7226768e-09 -3.5134008e-08 -376.45001 0 352184 -376.45001 -376.45001 -9.8029146e-09 -5.6945783e-09 -8.7372473e-09 -1.4976918e-08 -376.45001 0 Loop time of 0.976903 on 1 procs for 836 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 = -376.305881596 -376.450014539 -376.450014539 Force two-norm initial, final = 1.43287 2.707e-11 Force max component initial, final = 0.622112 1.93309e-11 Final line search alpha, max atom move = 1 1.93309e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88238 | 0.88238 | 0.88238 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018586 | 0.018586 | 0.018586 | 0.0 | 1.90 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.10 Other | | 0.07482 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2648 ave 2648 max 2648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17774 ave 17774 max 17774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17774 Ave neighs/atom = 153.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352184 -376.54308 -376.54308 587.86931 1927.8439 -38.653098 -125.58284 -376.54308 0 352200 -376.65409 -376.65409 -1142.5183 -1307.1443 -1336.5485 -783.86197 -376.65409 0 352300 -376.69679 -376.69679 6.4439399 13.124414 10.144144 -3.9367381 -376.69679 0 352400 -376.69746 -376.69746 -5.49436 -18.055732 1.8655196 -0.29286742 -376.69746 0 352500 -376.69749 -376.69749 8.4932557 14.855833 10.959648 -0.33571382 -376.69749 0 352600 -376.69749 -376.69749 -0.76418581 -0.54169392 -0.37981229 -1.3710512 -376.69749 0 352700 -376.69749 -376.69749 -0.12613799 -0.16298962 -0.24379705 0.028372685 -376.69749 0 352800 -376.69749 -376.69749 -0.19322101 -0.074836075 -0.0034653554 -0.5013616 -376.69749 0 352900 -376.69749 -376.69749 0.039927689 0.085569106 -0.027882126 0.062096089 -376.69749 0 353000 -376.69749 -376.69749 0.00011082237 0.0032672908 -0.0023930755 -0.00054174816 -376.69749 0 353100 -376.69749 -376.69749 -2.1787199e-06 -2.9125569e-06 -3.1956946e-06 -4.2790837e-07 -376.69749 0 353200 -376.69749 -376.69749 -6.7270599e-07 -6.9399576e-07 -7.9596079e-07 -5.2816141e-07 -376.69749 0 353300 -376.69749 -376.69749 3.8180298e-09 3.9089122e-09 5.4955971e-09 2.0495801e-09 -376.69749 0 353324 -376.69749 -376.69749 -1.1946536e-09 -2.3767546e-10 1.8013491e-09 -5.1476344e-09 -376.69749 0 Loop time of 1.34273 on 1 procs for 1140 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 = -376.543080472 -376.697494786 -376.697494786 Force two-norm initial, final = 2.77782 8.08749e-12 Force max component initial, final = 2.48139 6.64838e-12 Final line search alpha, max atom move = 1 6.64838e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2235 | 1.2235 | 1.2235 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025134 | 0.025134 | 0.025134 | 0.0 | 1.87 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.10 Other | | 0.0925 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17776 ave 17776 max 17776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17776 Ave neighs/atom = 153.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353324 -376.76531 -376.76531 822.79354 2591.8654 349.90621 -473.39102 -376.76531 0 353400 -376.92248 -376.92248 -14.154823 -70.288954 36.726831 -8.9023456 -376.92248 0 353500 -376.92266 -376.92266 -1.3997214 0.14882689 2.2287625 -6.5767534 -376.92266 0 353600 -376.92266 -376.92266 0.43084528 0.41938366 0.47639296 0.39675921 -376.92266 0 353700 -376.92266 -376.92266 -0.37928947 -0.45967622 -0.081420651 -0.59677154 -376.92266 0 353800 -376.92266 -376.92266 0.0026346751 0.0053628842 0.0028041031 -0.00026296204 -376.92266 0 353810 -376.92266 -376.92266 -7.3255481e-05 -3.7135828e-05 4.7875776e-05 -0.00023050639 -376.92266 0 Loop time of 0.568161 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.765312249 -376.922660529 -376.922660529 Force two-norm initial, final = 3.6306 3.75017e-07 Force max component initial, final = 3.34117 2.98181e-07 Final line search alpha, max atom move = 1 2.98181e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51559 | 0.51559 | 0.51559 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010529 | 0.010529 | 0.010529 | 0.0 | 1.85 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.10 Other | | 0.0414 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17754 ave 17754 max 17754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17754 Ave neighs/atom = 153.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353810 -376.80579 -376.80579 953.09845 2615.6104 747.98553 -504.30055 -376.80579 0 353900 -377.03801 -377.03801 -33.619426 -56.562111 18.25877 -62.554936 -377.03801 0 354000 -377.03814 -377.03814 8.599921 12.525772 9.7273172 3.5466738 -377.03814 0 354100 -377.03816 -377.03816 -0.080554964 -0.15801666 -0.021737152 -0.061911081 -377.03816 0 354200 -377.03816 -377.03816 9.7410825e-05 0.0043845728 -0.013513045 0.0094207045 -377.03816 0 354300 -377.03816 -377.03816 2.0830567e-05 0.00074853535 -0.00083679873 0.00015075508 -377.03816 0 354400 -377.03816 -377.03816 -3.9144372e-07 -1.5238017e-06 7.8615628e-07 -4.366857e-07 -377.03816 0 354500 -377.03816 -377.03816 -3.0350071e-09 4.5459033e-09 -3.3814027e-09 -1.0269522e-08 -377.03816 0 354546 -377.03816 -377.03816 -4.9434439e-09 -2.2951533e-09 -9.5750974e-09 -2.9600811e-09 -377.03816 0 Loop time of 0.85101 on 1 procs for 736 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 = -376.805785066 -377.038162682 -377.038162682 Force two-norm initial, final = 3.83005 1.38501e-11 Force max component initial, final = 3.37652 1.23594e-11 Final line search alpha, max atom move = 1 1.23594e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77386 | 0.77386 | 0.77386 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017092 | 0.017092 | 0.017092 | 0.0 | 2.01 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.10 Other | | 0.05908 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354546 -376.7964 -376.7964 1223.4507 2402.4265 1179.4291 88.496417 -376.7964 0 354600 -377.1166 -377.1166 28.693872 129.48816 -231.24532 187.83878 -377.1166 0 354700 -377.12044 -377.12044 11.62463 15.691852 10.736537 8.4455006 -377.12044 0 354800 -377.12084 -377.12084 1.0913803 3.4253475 -0.47333418 0.32212762 -377.12084 0 354900 -377.12086 -377.12086 3.2920414 4.2307179 3.0701001 2.5753062 -377.12086 0 355000 -377.12086 -377.12086 -0.029775237 -0.10668347 0.044028946 -0.026671189 -377.12086 0 355100 -377.12086 -377.12086 0.0080337341 0.010448623 0.017190386 -0.0035378064 -377.12086 0 355146 -377.12086 -377.12086 0.00020185795 -0.00099158853 0.0021881578 -0.00059099541 -377.12086 0 Loop time of 0.707225 on 1 procs for 600 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 = -376.796397547 -377.120858371 -377.120858371 Force two-norm initial, final = 3.81784 5.2081e-06 Force max component initial, final = 3.10327 2.82578e-06 Final line search alpha, max atom move = 1 2.82578e-06 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64509 | 0.64509 | 0.64509 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013119 | 0.013119 | 0.013119 | 0.0 | 1.85 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.10 Other | | 0.04821 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355146 -376.90743 -376.90743 991.12809 1434.3387 909.38762 629.65793 -376.90743 0 355200 -377.18902 -377.18902 -293.59187 -368.27578 -461.29277 -51.207064 -377.18902 0 355300 -377.19407 -377.19407 -13.107125 -33.710877 -3.233438 -2.3770587 -377.19407 0 355400 -377.19421 -377.19421 5.4061748 7.0075882 1.2112395 7.9996966 -377.19421 0 355500 -377.19422 -377.19422 -2.6916579 0.18355689 -7.1021169 -1.1564136 -377.19422 0 355600 -377.19422 -377.19422 -0.081313969 -0.12032514 -0.238847 0.11523023 -377.19422 0 355672 -377.19422 -377.19422 -0.014180097 -0.018019611 0.0028875331 -0.027408214 -377.19422 0 Loop time of 0.607769 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.907426386 -377.194220192 -377.194220192 Force two-norm initial, final = 2.8845 6.46671e-05 Force max component initial, final = 1.85387 3.54444e-05 Final line search alpha, max atom move = 1 3.54444e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55251 | 0.55251 | 0.55251 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01162 | 0.01162 | 0.01162 | 0.0 | 1.91 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.10 Other | | 0.04293 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355672 -376.93723 -376.93723 824.18407 555.51405 742.08538 1174.9528 -376.93723 0 355700 -377.21894 -377.21894 -765.41775 -1364.6389 -572.29416 -359.32016 -377.21894 0 355800 -377.25675 -377.25675 -91.953429 -117.1441 -89.561568 -69.154621 -377.25675 0 355900 -377.25809 -377.25809 11.784246 14.345927 -9.6108826 30.617693 -377.25809 0 356000 -377.25839 -377.25839 0.030373062 0.96095817 -0.11445134 -0.75538765 -377.25839 0 356100 -377.25839 -377.25839 0.032130307 0.032706961 0.013483312 0.050200648 -377.25839 0 356200 -377.25839 -377.25839 0.018897203 0.011738274 0.021445758 0.023507576 -377.25839 0 356300 -377.25839 -377.25839 0.0082268067 0.0029414852 0.013348365 0.0083905698 -377.25839 0 356400 -377.25839 -377.25839 -0.00081453491 -0.0014658792 0.0041460931 -0.0051238186 -377.25839 0 356500 -377.25839 -377.25839 -5.4538294e-09 -1.5895825e-09 -1.9039179e-08 4.2672737e-09 -377.25839 0 356600 -377.25839 -377.25839 -1.2496126e-09 2.3861983e-09 -9.5466471e-10 -5.1803712e-09 -377.25839 0 356607 -377.25839 -377.25839 -1.4160254e-08 -1.1503618e-08 -1.3069808e-08 -1.7907337e-08 -377.25839 0 Loop time of 1.08805 on 1 procs for 935 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 = -376.937231906 -377.258390772 -377.258390772 Force two-norm initial, final = 2.6378 3.28012e-11 Force max component initial, final = 1.51681 2.31453e-11 Final line search alpha, max atom move = 1 2.31453e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98765 | 0.98765 | 0.98765 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021373 | 0.021373 | 0.021373 | 0.0 | 1.96 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.10 Other | | 0.0777 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17788 ave 17788 max 17788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17788 Ave neighs/atom = 153.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356607 -376.98579 -376.98579 482.03456 -313.1104 339.95852 1419.2556 -376.98579 0 356700 -377.23767 -377.23767 185.56576 19.209927 303.99885 233.48851 -377.23767 0 356800 -377.23872 -377.23872 -4.6953456 -3.9162334 0.009316323 -10.17912 -377.23872 0 356900 -377.23878 -377.23878 -0.20447964 0.34114577 -0.5698766 -0.38470809 -377.23878 0 357000 -377.23878 -377.23878 -0.031756086 0.013660835 0.12019014 -0.22911923 -377.23878 0 357100 -377.23878 -377.23878 0.0032925005 7.5793375e-05 0.0040515974 0.0057501107 -377.23878 0 357144 -377.23878 -377.23878 -0.00016482671 -0.00023245853 -5.6820178e-05 -0.00020520142 -377.23878 0 Loop time of 0.624402 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 = -376.985792613 -377.238782564 -377.238782564 Force two-norm initial, final = 2.62879 4.75687e-07 Force max component initial, final = 1.82712 2.99163e-07 Final line search alpha, max atom move = 1 2.99163e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56899 | 0.56899 | 0.56899 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01181 | 0.01181 | 0.01181 | 0.0 | 1.89 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.09 Other | | 0.04291 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17834 ave 17834 max 17834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17834 Ave neighs/atom = 153.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357144 -376.80842 -376.80842 798.34955 665.78452 53.676892 1675.5872 -376.80842 0 357200 -377.03771 -377.03771 -12.753817 0.09070602 -267.74137 229.38921 -377.03771 0 357300 -377.04119 -377.04119 -8.3590915 26.210418 -11.01261 -40.275083 -377.04119 0 357400 -377.04129 -377.04129 -5.090711 -7.3639502 -4.5644141 -3.3437687 -377.04129 0 357500 -377.04129 -377.04129 -0.0099996558 -0.036474207 -0.010075201 0.01655044 -377.04129 0 357548 -377.04129 -377.04129 -0.027772447 -0.02351329 -0.032467393 -0.027336658 -377.04129 0 Loop time of 0.476279 on 1 procs for 404 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 = -376.808415671 -377.041288979 -377.041288979 Force two-norm initial, final = 2.86711 6.45185e-05 Force max component initial, final = 2.15335 4.17742e-05 Final line search alpha, max atom move = 1 4.17742e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43385 | 0.43385 | 0.43385 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009233 | 0.009233 | 0.009233 | 0.0 | 1.94 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.10 Other | | 0.03264 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17852 ave 17852 max 17852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17852 Ave neighs/atom = 153.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357548 -376.46772 -376.46772 1187.2492 1568.1006 235.65202 1757.9948 -376.46772 0 357600 -376.75346 -376.75346 144.55232 162.1215 68.066297 203.46915 -376.75346 0 357700 -376.76058 -376.76058 -0.32133497 -14.767638 -6.4403171 20.24395 -376.76058 0 357800 -376.76086 -376.76086 -2.8185578 -3.5009869 -7.1569762 2.2022898 -376.76086 0 357900 -376.76087 -376.76087 -0.12045534 -0.026680114 0.35393424 -0.68862014 -376.76087 0 358000 -376.76087 -376.76087 -0.16716416 -0.20413163 -0.15343496 -0.14392587 -376.76087 0 358100 -376.76087 -376.76087 -0.025723276 -0.050368996 0.051107798 -0.07790863 -376.76087 0 358200 -376.76087 -376.76087 -0.018746674 -0.018782314 -0.016315618 -0.021142092 -376.76087 0 358300 -376.76087 -376.76087 0.0014411652 0.0017893393 0.0015044688 0.0010296874 -376.76087 0 358400 -376.76087 -376.76087 4.01406e-07 4.3002126e-07 6.9698936e-07 7.7207364e-08 -376.76087 0 358500 -376.76087 -376.76087 3.9361371e-08 5.8842178e-08 3.3383591e-08 2.5858345e-08 -376.76087 0 358570 -376.76087 -376.76087 -1.5150572e-09 -2.2301179e-09 -1.9415153e-09 -3.7353838e-10 -376.76087 0 Loop time of 1.22668 on 1 procs for 1022 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 = -376.467720637 -376.76086736 -376.76086736 Force two-norm initial, final = 3.49079 4.66397e-12 Force max component initial, final = 2.2591 2.87848e-12 Final line search alpha, max atom move = 1 2.87848e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 88.86 Neigh | 0.028547 | 0.028547 | 0.028547 | 0.0 | 2.33 Comm | 0.023839 | 0.023839 | 0.023839 | 0.0 | 1.94 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.10 Other | | 0.08286 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17754 ave 17754 max 17754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17754 Ave neighs/atom = 153.052 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358570 -376.31057 -376.31057 1147.4997 1113.3283 501.91 1827.2609 -376.31057 0 358600 -376.5903 -376.5903 -189.97149 278.61484 -790.80682 -57.722488 -376.5903 0 358700 -376.62774 -376.62774 182.41769 276.66868 172.40372 98.18067 -376.62774 0 358800 -376.63162 -376.63162 -12.152793 -28.731751 -1.1066119 -6.6200169 -376.63162 0 358900 -376.63327 -376.63327 -8.216084 -10.964757 -10.703896 -2.9795998 -376.63327 0 359000 -376.63328 -376.63328 -0.46252786 -1.1590581 -2.8910537 2.6625282 -376.63328 0 359100 -376.63329 -376.63329 -0.086971397 0.10511996 -0.14583212 -0.22020203 -376.63329 0 359134 -376.63329 -376.63329 -0.0085737042 0.016472259 -0.050085863 0.0078924918 -376.63329 0 Loop time of 0.709253 on 1 procs for 564 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 = -376.310572118 -376.633285488 -376.633285488 Force two-norm initial, final = 3.33661 8.19504e-05 Force max component initial, final = 2.3516 6.47948e-05 Final line search alpha, max atom move = 1 6.47948e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61236 | 0.61236 | 0.61236 | 0.0 | 86.34 Neigh | 0.036126 | 0.036126 | 0.036126 | 0.0 | 5.09 Comm | 0.014208 | 0.014208 | 0.014208 | 0.0 | 2.00 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.09 Other | | 0.04583 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 71 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359134 -376.41886 -376.41886 686.33526 646.9334 440.1873 971.88506 -376.41886 0 359200 -376.59214 -376.59214 115.18184 91.758613 38.369625 215.41727 -376.59214 0 359300 -376.59505 -376.59505 19.077534 40.116921 -20.422616 37.538298 -376.59505 0 359400 -376.59577 -376.59577 0.26023751 -0.69211555 1.3607441 0.11208401 -376.59577 0 359500 -376.59579 -376.59579 0.43700089 1.1615271 -0.35611833 0.50559384 -376.59579 0 359600 -376.59579 -376.59579 -0.053663728 -0.11941343 -0.013374677 -0.028203077 -376.59579 0 359642 -376.59579 -376.59579 0.00016368506 -0.0005885561 -0.00054759547 0.0016272067 -376.59579 0 Loop time of 0.593969 on 1 procs for 508 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 = -376.41886242 -376.595789021 -376.595789021 Force two-norm initial, final = 2.07657 5.87652e-06 Force max component initial, final = 1.25604 2.14131e-06 Final line search alpha, max atom move = 1 2.14131e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53381 | 0.53381 | 0.53381 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011052 | 0.011052 | 0.011052 | 0.0 | 1.86 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.10 Other | | 0.04832 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17828 ave 17828 max 17828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17828 Ave neighs/atom = 153.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359642 -376.44135 -376.44135 718.85731 1077.3894 352.17346 727.00907 -376.44135 0 359700 -376.596 -376.596 -473.62535 -639.53361 -327.61171 -453.73074 -376.596 0 359800 -376.59795 -376.59795 -1.9632226 0.20938956 -4.0710756 -2.0279818 -376.59795 0 359900 -376.59798 -376.59798 -0.48254748 -0.36066198 -0.66876495 -0.41821551 -376.59798 0 360000 -376.59798 -376.59798 -0.023743132 -0.027493366 -0.004639815 -0.039096216 -376.59798 0 360048 -376.59798 -376.59798 0.01550776 0.0084860182 0.023292805 0.014744457 -376.59798 0 Loop time of 0.478491 on 1 procs for 406 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 = -376.441351191 -376.597978724 -376.597978724 Force two-norm initial, final = 2.05969 3.83058e-05 Force max component initial, final = 1.3947 3.01955e-05 Final line search alpha, max atom move = 1 3.01955e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43455 | 0.43455 | 0.43455 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093026 | 0.0093026 | 0.0093026 | 0.0 | 1.94 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.10 Other | | 0.03407 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17802 ave 17802 max 17802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17802 Ave neighs/atom = 153.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360048 -376.4574 -376.4574 954.02807 1505.3286 340.48685 1016.2687 -376.4574 0 360100 -376.62419 -376.62419 -6.9122804 -327.18555 545.33327 -238.88456 -376.62419 0 360200 -376.63673 -376.63673 -6.1534556 -13.497695 0.011260162 -4.9739315 -376.63673 0 360300 -376.637 -376.637 -6.8873875 10.628474 -14.214143 -17.076493 -376.637 0 360400 -376.63709 -376.63709 2.9327992 6.9532405 3.0155201 -1.170363 -376.63709 0 360500 -376.63711 -376.63711 -0.23696944 -0.21215639 -0.068104396 -0.43064753 -376.63711 0 360600 -376.63711 -376.63711 -0.020136813 -0.038495248 -0.024216105 0.0023009139 -376.63711 0 360700 -376.63711 -376.63711 -0.017342902 0.00087355859 -0.070171219 0.017268954 -376.63711 0 360800 -376.63711 -376.63711 0.0046999179 0.024063361 -0.05383945 0.043875843 -376.63711 0 360900 -376.63711 -376.63711 6.0890179e-06 5.4437675e-06 1.9378921e-06 1.0885394e-05 -376.63711 0 360963 -376.63711 -376.63711 2.3682096e-07 1.637772e-06 -2.8227261e-06 1.895417e-06 -376.63711 0 Loop time of 1.06459 on 1 procs for 915 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 = -376.457398237 -376.637111292 -376.637111292 Force two-norm initial, final = 2.60964 6.31577e-09 Force max component initial, final = 1.95128 3.66547e-09 Final line search alpha, max atom move = 1 3.66547e-09 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96034 | 0.96034 | 0.96034 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024972 | 0.024972 | 0.024972 | 0.0 | 2.35 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.10 Other | | 0.07803 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17802 ave 17802 max 17802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17802 Ave neighs/atom = 153.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360963 -376.51276 -376.51276 551.35076 538.12364 30.4785 1085.4501 -376.51276 0 361000 -376.63941 -376.63941 -218.2985 -12.250408 -494.44157 -148.20352 -376.63941 0 361100 -376.65656 -376.65656 -3.8579689 4.2447092 -11.690815 -4.1278006 -376.65656 0 361200 -376.65701 -376.65701 -13.658085 -22.36408 16.979505 -35.589679 -376.65701 0 361300 -376.65703 -376.65703 0.0076153463 -0.0055992318 -0.020040559 0.04848583 -376.65703 0 361400 -376.65703 -376.65703 -0.041152619 -0.069671868 -0.059771075 0.0059850865 -376.65703 0 361500 -376.65703 -376.65703 0.00021926079 0.00025951887 0.00034051315 5.775034e-05 -376.65703 0 361589 -376.65703 -376.65703 -2.9762903e-05 0.00015839668 0.00050352644 -0.00075121183 -376.65703 0 Loop time of 0.751458 on 1 procs for 626 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 = -376.512756172 -376.65703462 -376.65703462 Force two-norm initial, final = 1.87503 1.20891e-06 Force max component initial, final = 1.40887 9.75514e-07 Final line search alpha, max atom move = 1 9.75514e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68179 | 0.68179 | 0.68179 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013805 | 0.013805 | 0.013805 | 0.0 | 1.84 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.05501 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17806 ave 17806 max 17806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17806 Ave neighs/atom = 153.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361589 -376.41278 -376.41278 242.84714 -307.85021 -282.89212 1319.2838 -376.41278 0 361600 -376.5196 -376.5196 -49.940136 162.93884 -74.261412 -238.49783 -376.5196 0 361700 -376.56642 -376.56642 10.622707 -23.89855 50.240701 5.5259702 -376.56642 0 361800 -376.56752 -376.56752 -3.7091059 -3.3388316 -3.669696 -4.11879 -376.56752 0 361900 -376.5676 -376.5676 -0.55112115 -0.82506958 0.77064705 -1.5989409 -376.5676 0 362000 -376.56761 -376.56761 -0.43105826 0.22662909 -1.1534491 -0.36635477 -376.56761 0 362100 -376.56761 -376.56761 -0.089558799 -0.17315788 0.011853799 -0.10737232 -376.56761 0 362200 -376.56761 -376.56761 -0.0047787764 -1.4579058e-05 -0.012265063 -0.0020566876 -376.56761 0 362300 -376.56761 -376.56761 -0.00018659265 -0.00021413011 -0.00035217235 6.5245198e-06 -376.56761 0 362400 -376.56761 -376.56761 6.4881105e-08 4.4068068e-07 -3.9609111e-07 1.5005375e-07 -376.56761 0 362500 -376.56761 -376.56761 3.1784443e-09 -3.7451165e-09 3.1522945e-09 1.0128155e-08 -376.56761 0 362543 -376.56761 -376.56761 -2.1773559e-09 -3.7688963e-09 -1.2987173e-10 -2.6332997e-09 -376.56761 0 Loop time of 1.09198 on 1 procs for 954 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 = -376.412781664 -376.567605203 -376.567605203 Force two-norm initial, final = 2.1577 6.28934e-12 Force max component initial, final = 1.71317 4.90305e-12 Final line search alpha, max atom move = 1 4.90305e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98534 | 0.98534 | 0.98534 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024105 | 0.024105 | 0.024105 | 0.0 | 2.21 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.10 Other | | 0.08123 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17802 ave 17802 max 17802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17802 Ave neighs/atom = 153.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362543 -376.25695 -376.25695 20.232907 -905.2411 -602.87679 1568.8166 -376.25695 0 362600 -376.40149 -376.40149 47.865271 79.298852 -92.111575 156.40854 -376.40149 0 362700 -376.40319 -376.40319 -1.5056518 -1.0223586 -2.2053828 -1.289214 -376.40319 0 362800 -376.40322 -376.40322 -0.87078075 0.72594373 -0.77350678 -2.5647792 -376.40322 0 362900 -376.40322 -376.40322 -0.23807244 0.23156288 -0.39536356 -0.55041664 -376.40322 0 363000 -376.40322 -376.40322 0.00019393625 0.00063122864 -0.00071322987 0.00066380997 -376.40322 0 363100 -376.40322 -376.40322 1.932302e-05 7.171693e-06 2.9622591e-07 5.0501142e-05 -376.40322 0 363200 -376.40322 -376.40322 5.3900137e-08 8.5664261e-08 5.6818804e-08 1.9217347e-08 -376.40322 0 363254 -376.40322 -376.40322 -6.159478e-08 -8.1123219e-08 -6.0581732e-08 -4.3079388e-08 -376.40322 0 Loop time of 0.817412 on 1 procs for 711 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.256947147 -376.403215885 -376.403215885 Force two-norm initial, final = 2.86238 1.43373e-10 Force max component initial, final = 2.03481 1.05567e-10 Final line search alpha, max atom move = 1 1.05567e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74245 | 0.74245 | 0.74245 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01599 | 0.01599 | 0.01599 | 0.0 | 1.96 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.10 Other | | 0.05802 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 153.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363254 -376.02136 -376.02136 62.560964 -674.96448 -875.9219 1738.5693 -376.02136 0 363300 -376.16246 -376.16246 -219.9225 -274.3151 -231.92789 -153.5245 -376.16246 0 363400 -376.16326 -376.16326 25.970675 25.031643 41.007008 11.873373 -376.16326 0 363500 -376.1633 -376.1633 -0.32453109 -1.221782 -1.8218522 2.070041 -376.1633 0 363600 -376.1633 -376.1633 -0.046957368 -0.001989683 -0.088841056 -0.050041364 -376.1633 0 363700 -376.1633 -376.1633 4.3619421e-06 0.0001658772 -1.8216361e-05 -0.00013457501 -376.1633 0 363800 -376.1633 -376.1633 -8.1453479e-07 -1.1033322e-07 -1.0146639e-06 -1.3186073e-06 -376.1633 0 363888 -376.1633 -376.1633 -1.5066167e-08 -2.1739352e-08 -1.8703012e-08 -4.7561389e-09 -376.1633 0 Loop time of 0.739799 on 1 procs for 634 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.021363637 -376.163302571 -376.163302571 Force two-norm initial, final = 3.04877 3.85724e-11 Force max component initial, final = 2.25431 2.82403e-11 Final line search alpha, max atom move = 1 2.82403e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67331 | 0.67331 | 0.67331 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 1.88 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.05167 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17758 ave 17758 max 17758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17758 Ave neighs/atom = 153.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363888 -375.75487 -375.75487 281.98617 -65.757785 -879.89088 1791.6072 -375.75487 0 363900 -375.87727 -375.87727 -116.08457 -116.72235 9.032156 -240.56353 -375.87727 0 364000 -375.89176 -375.89176 -21.25486 -6.1338196 -47.362645 -10.268116 -375.89176 0 364100 -375.89193 -375.89193 2.1462993 -1.4517314 3.9322265 3.9584029 -375.89193 0 364200 -375.89195 -375.89195 -0.72651674 -0.78568552 -0.11497514 -1.2788896 -375.89195 0 364300 -375.89195 -375.89195 -0.013376697 -0.047121917 -0.035703756 0.042695583 -375.89195 0 364400 -375.89195 -375.89195 -6.2615072e-05 -0.00015486399 6.1616072e-05 -9.4597299e-05 -375.89195 0 364500 -375.89195 -375.89195 -2.0606095e-06 -7.298299e-06 7.1899773e-06 -6.0735067e-06 -375.89195 0 364527 -375.89195 -375.89195 1.7686976e-06 8.6140884e-06 -8.5469261e-06 5.2389306e-06 -375.89195 0 Loop time of 0.747331 on 1 procs for 639 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 = -375.754865556 -375.891950816 -375.891950816 Force two-norm initial, final = 2.9461 1.73663e-08 Force max component initial, final = 2.32301 1.11786e-08 Final line search alpha, max atom move = 1 1.11786e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67832 | 0.67832 | 0.67832 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014688 | 0.014688 | 0.014688 | 0.0 | 1.97 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.10 Other | | 0.05342 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364527 -375.43987 -375.43987 742.24127 832.5658 -901.33534 2295.4933 -375.43987 0 364600 -375.59186 -375.59186 -14.673627 -63.640044 84.459669 -64.840505 -375.59186 0 364700 -375.59313 -375.59313 -38.137032 -20.532712 -62.0096 -31.868785 -375.59313 0 364800 -375.59321 -375.59321 -0.29800446 -0.90802126 0.80760083 -0.79359295 -375.59321 0 364900 -375.59322 -375.59322 -0.73898553 -1.0089551 -2.5047952 1.2967937 -375.59322 0 365000 -375.59322 -375.59322 -0.34474768 -0.035539641 -0.49598506 -0.50271836 -375.59322 0 365100 -375.59322 -375.59322 -0.0023395152 -0.0055033785 -0.0029588981 0.0014437309 -375.59322 0 365140 -375.59322 -375.59322 -0.00084950987 -0.0037249477 -6.4964318e-05 0.0012413824 -375.59322 0 Loop time of 0.698058 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.439866849 -375.593224308 -375.593224308 Force two-norm initial, final = 3.66607 5.17611e-06 Force max component initial, final = 2.97853 4.83908e-06 Final line search alpha, max atom move = 1 4.83908e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63454 | 0.63454 | 0.63454 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013502 | 0.013502 | 0.013502 | 0.0 | 1.93 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.11 Other | | 0.04916 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365140 -375.16011 -375.16011 951.81478 1105.9895 -710.67048 2460.1254 -375.16011 0 365200 -375.34742 -375.34742 -79.648006 -146.04256 -122.71937 29.817912 -375.34742 0 365300 -375.34966 -375.34966 22.628988 -13.480968 8.277384 73.090547 -375.34966 0 365400 -375.35004 -375.35004 20.522602 14.334635 40.456674 6.7764985 -375.35004 0 365500 -375.35032 -375.35032 16.263565 13.072323 22.487479 13.230893 -375.35032 0 365600 -375.35058 -375.35058 -9.6932634 -0.67926669 -17.249184 -11.15134 -375.35058 0 365700 -375.35061 -375.35061 -1.0715715 -1.4080858 -2.7668612 0.96023258 -375.35061 0 365800 -375.35061 -375.35061 -0.19844399 0.049579328 -0.18480984 -0.46010146 -375.35061 0 365900 -375.35061 -375.35061 0.008784437 8.8474628e-05 0.021921519 0.0043433176 -375.35061 0 366000 -375.35061 -375.35061 0.00064462082 0.00059562673 0.00068740472 0.000650831 -375.35061 0 366100 -375.35061 -375.35061 2.614787e-06 2.1509344e-06 3.0440719e-06 2.6493548e-06 -375.35061 0 366200 -375.35061 -375.35061 -3.8565214e-09 -2.7736353e-09 1.7963418e-09 -1.0592271e-08 -375.35061 0 366300 -375.35061 -375.35061 7.167866e-09 1.1464312e-10 1.4580599e-08 6.8083556e-09 -375.35061 0 366346 -375.35061 -375.35061 6.1272723e-10 2.8313668e-10 3.5423203e-09 -1.9872753e-09 -375.35061 0 Loop time of 1.39973 on 1 procs for 1206 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 = -375.160114201 -375.350605651 -375.350605651 Force two-norm initial, final = 3.89888 5.61341e-12 Force max component initial, final = 3.19942 4.62174e-12 Final line search alpha, max atom move = 1 4.62174e-12 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2645 | 1.2645 | 1.2645 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026697 | 0.026697 | 0.026697 | 0.0 | 1.91 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.10 Other | | 0.1069 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366346 -375.05599 -375.05599 403.3231 -51.251293 -428.13412 1689.3547 -375.05599 0 366400 -375.29075 -375.29075 -116.06692 -237.04695 -13.910416 -97.24338 -375.29075 0 366500 -375.31405 -375.31405 12.699657 59.671009 -26.75267 5.1806303 -375.31405 0 366600 -375.3163 -375.3163 -12.067136 0.23844979 -13.594947 -22.844913 -375.3163 0 366700 -375.3166 -375.3166 -1.8903433 -4.2471191 1.0247434 -2.4486542 -375.3166 0 366800 -375.3166 -375.3166 -0.30656484 -0.39482613 0.029603399 -0.55447178 -375.3166 0 366900 -375.3166 -375.3166 -0.70867565 -0.62399418 0.10302535 -1.6050581 -375.3166 0 367000 -375.3166 -375.3166 -0.13224343 -0.22259475 0.019292737 -0.19342827 -375.3166 0 367100 -375.3166 -375.3166 -0.06177302 -0.012896673 -0.070074072 -0.10234832 -375.3166 0 367200 -375.3166 -375.3166 -5.1131095e-05 0.00032051749 -0.00036854071 -0.00010537006 -375.3166 0 367203 -375.3166 -375.3166 1.7855494e-06 -4.4827444e-06 -7.8484724e-06 1.7687865e-05 -375.3166 0 Loop time of 1.04464 on 1 procs for 857 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 = -375.055985492 -375.3166006 -375.3166006 Force two-norm initial, final = 2.68648 1.23395e-07 Force max component initial, final = 2.20185 4.29662e-08 Final line search alpha, max atom move = 1 4.29662e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90941 | 0.90941 | 0.90941 | 0.0 | 87.05 Neigh | 0.04151 | 0.04151 | 0.04151 | 0.0 | 3.97 Comm | 0.021465 | 0.021465 | 0.021465 | 0.0 | 2.05 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.09 Other | | 0.0711 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 75 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367203 -375.28795 -375.28795 225.37908 -523.47447 -110.09 1309.7017 -375.28795 0 367300 -376.48634 -376.48634 459.63196 1177.8352 814.55297 -613.49229 -376.48634 0 367400 -376.63084 -376.63084 98.198319 13.370785 23.918455 257.30572 -376.63084 0 367500 -376.68965 -376.68965 -56.198058 55.250305 -400.38945 176.54497 -376.68965 0 367600 -376.70652 -376.70652 -50.686393 -59.107752 -56.881975 -36.069451 -376.70652 0 367700 -376.70792 -376.70792 -31.058367 -37.082483 -46.168713 -9.9239044 -376.70792 0 367800 -376.70801 -376.70801 -2.283572 2.2390119 -1.0438967 -8.0458312 -376.70801 0 367900 -376.70802 -376.70802 0.28595567 0.29461946 0.31463888 0.24860866 -376.70802 0 368000 -376.70802 -376.70802 0.00050175454 0.0012817588 -8.2849503e-05 0.00030635431 -376.70802 0 368100 -376.70802 -376.70802 4.716525e-05 4.2471571e-05 6.2311375e-06 9.2793041e-05 -376.70802 0 368145 -376.70802 -376.70802 1.2351054e-07 -9.8340817e-07 -2.0389184e-06 3.3928582e-06 -376.70802 0 Loop time of 1.19005 on 1 procs for 942 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 = -375.287949705 -376.70801754 -376.70801754 Force two-norm initial, final = 2.35166 6.28808e-09 Force max component initial, final = 1.70547 4.42889e-09 Final line search alpha, max atom move = 1 4.42889e-09 Iterations, force evaluations = 942 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 84.19 Neigh | 0.082588 | 0.082588 | 0.082588 | 0.0 | 6.94 Comm | 0.024326 | 0.024326 | 0.024326 | 0.0 | 2.04 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.09 Other | | 0.08003 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2641 ave 2641 max 2641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 154.431 Neighbor list builds = 153 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368145 -376.77008 -376.77008 -250.63481 -803.23585 -191.23436 242.5658 -376.77008 0 368200 -376.77987 -376.77987 -2.7499202 7.3945695 -10.157419 -5.486911 -376.77987 0 368300 -376.78006 -376.78006 -4.062512 -1.7482014 -12.127639 1.6883044 -376.78006 0 368400 -376.78007 -376.78007 2.8470835 3.7230009 2.7279938 2.0902556 -376.78007 0 368500 -376.78007 -376.78007 0.083309724 0.18281628 0.080387779 -0.013274886 -376.78007 0 368600 -376.78007 -376.78007 0.0092838996 -0.010983774 0.025950222 0.012885251 -376.78007 0 368644 -376.78007 -376.78007 0.0038082408 0.024157614 -0.004993985 -0.007738907 -376.78007 0 Loop time of 0.591539 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.770081101 -376.780072665 -376.780072665 Force two-norm initial, final = 1.15676 3.45054e-05 Force max component initial, final = 1.03265 3.10811e-05 Final line search alpha, max atom move = 1 3.10811e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53903 | 0.53903 | 0.53903 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011187 | 0.011187 | 0.011187 | 0.0 | 1.89 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.10 Other | | 0.04063 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2641 ave 2641 max 2641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17782 ave 17782 max 17782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17782 Ave neighs/atom = 153.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368644 -376.14527 -376.14527 1989.3826 1475.0171 2026.3377 2466.7929 -376.14527 0 368700 -376.37183 -376.37183 -408.64626 -497.08212 -557.3291 -171.52756 -376.37183 0 368800 -376.41655 -376.41655 69.667814 37.43574 -59.750456 231.31816 -376.41655 0 368900 -376.42146 -376.42146 -26.321989 -34.936152 -12.300245 -31.72957 -376.42146 0 369000 -376.422 -376.422 13.387513 26.992319 9.5502193 3.6199999 -376.422 0 369100 -376.42207 -376.42207 -1.2856782 -2.4740225 2.83507 -4.2180821 -376.42207 0 369200 -376.42209 -376.42209 0.097922567 0.068614108 0.13755199 0.087601605 -376.42209 0 369300 -376.42209 -376.42209 -0.014220066 -0.056522937 0.0017421709 0.012120566 -376.42209 0 369400 -376.42209 -376.42209 -0.00014128848 -1.6972922e-05 -0.00073366032 0.00032676779 -376.42209 0 369457 -376.42209 -376.42209 9.0395397e-08 -2.4172198e-06 8.2508913e-07 1.8633169e-06 -376.42209 0 Loop time of 1.00902 on 1 procs for 813 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 = -376.145265812 -376.422090142 -376.422090142 Force two-norm initial, final = 4.8133 6.85926e-09 Force max component initial, final = 3.16968 3.12667e-09 Final line search alpha, max atom move = 1 3.12667e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86797 | 0.86797 | 0.86797 | 0.0 | 86.02 Neigh | 0.052812 | 0.052812 | 0.052812 | 0.0 | 5.23 Comm | 0.020507 | 0.020507 | 0.020507 | 0.0 | 2.03 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.09 Other | | 0.0666 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2655 ave 2655 max 2655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17592 ave 17592 max 17592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17592 Ave neighs/atom = 151.655 Neighbor list builds = 93 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369457 -375.95179 -375.95179 1585.4407 854.25936 1881.83 2020.2327 -375.95179 0 369500 -376.15192 -376.15192 -194.24448 533.00918 -711.71336 -404.02928 -376.15192 0 369600 -376.19029 -376.19029 74.542782 33.912536 128.29135 61.424464 -376.19029 0 369700 -376.19199 -376.19199 -0.29780874 4.5842019 1.8841963 -7.3618245 -376.19199 0 369800 -376.19218 -376.19218 2.2445266 -3.0813525 14.013424 -4.1984921 -376.19218 0 369900 -376.19221 -376.19221 1.8858951 3.2902628 1.2431324 1.1242902 -376.19221 0 370000 -376.19221 -376.19221 0.15632241 0.047244011 0.22302643 0.1986968 -376.19221 0 370100 -376.19221 -376.19221 0.026922402 0.0041054391 0.020733082 0.055928685 -376.19221 0 370200 -376.19221 -376.19221 0.0087976167 0.0064340877 0.016998231 0.0029605307 -376.19221 0 370300 -376.19221 -376.19221 1.8921203e-05 -1.5357806e-05 5.2786252e-05 1.9335163e-05 -376.19221 0 370363 -376.19221 -376.19221 -1.7113983e-05 -1.0445275e-05 -3.123255e-05 -9.6641252e-06 -376.19221 0 Loop time of 1.07033 on 1 procs for 906 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 = -375.951791314 -376.192207997 -376.192207997 Force two-norm initial, final = 4.02711 4.49237e-08 Force max component initial, final = 2.60968 4.05317e-08 Final line search alpha, max atom move = 1 4.05317e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94144 | 0.94144 | 0.94144 | 0.0 | 87.96 Neigh | 0.032589 | 0.032589 | 0.032589 | 0.0 | 3.04 Comm | 0.02204 | 0.02204 | 0.02204 | 0.0 | 2.06 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.10 Other | | 0.07302 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2648 ave 2648 max 2648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17554 ave 17554 max 17554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17554 Ave neighs/atom = 151.328 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370363 -375.77638 -375.77638 1430.7817 811.33488 1651.7924 1829.2178 -375.77638 0 370400 -375.92053 -375.92053 63.05978 32.101288 49.169624 107.90843 -375.92053 0 370500 -375.92616 -375.92616 -4.5416082 -5.569116 5.2136851 -13.269394 -375.92616 0 370600 -375.92621 -375.92621 -0.35227908 0.068237779 -0.56823634 -0.55683869 -375.92621 0 370700 -375.92621 -375.92621 -0.27624762 0.020428423 -0.32097451 -0.52819679 -375.92621 0 370800 -375.92621 -375.92621 0.005016998 -0.0042247439 0.0027094264 0.016566312 -375.92621 0 370900 -375.92621 -375.92621 6.8357817e-05 0.00033949975 -0.00024691309 0.00011248679 -375.92621 0 370924 -375.92621 -375.92621 1.8976743e-05 7.2359425e-05 -3.2384393e-05 1.6955199e-05 -375.92621 0 Loop time of 0.654188 on 1 procs for 561 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 = -375.776381028 -375.926208427 -375.926208427 Force two-norm initial, final = 3.64392 2.11492e-07 Force max component initial, final = 2.37494 9.41115e-08 Final line search alpha, max atom move = 1 9.41115e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59624 | 0.59624 | 0.59624 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012249 | 0.012249 | 0.012249 | 0.0 | 1.87 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.10 Other | | 0.04495 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2648 ave 2648 max 2648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17662 ave 17662 max 17662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17662 Ave neighs/atom = 152.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370924 -375.44882 -375.44882 1817.5512 2450.5219 1454.0683 1548.0633 -375.44882 0 371000 -375.59007 -375.59007 -10.658323 -15.742916 -17.781407 1.5493547 -375.59007 0 371100 -375.59059 -375.59059 -1.3175259 -1.582101 -7.2303996 4.8599229 -375.59059 0 371200 -375.5906 -375.5906 -0.55997545 -0.69624725 -0.58554297 -0.39813612 -375.5906 0 371300 -375.5906 -375.5906 5.4111688e-05 1.6181229e-05 -3.5765629e-05 0.00018191946 -375.5906 0 371400 -375.5906 -375.5906 1.8820014e-07 -8.7784997e-07 -2.3557757e-06 3.7982261e-06 -375.5906 0 371446 -375.5906 -375.5906 1.8556185e-07 2.4034117e-07 1.7139077e-07 1.4495362e-07 -375.5906 0 Loop time of 0.625387 on 1 procs for 522 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 = -375.448822143 -375.590597532 -375.590597532 Force two-norm initial, final = 4.40608 4.38608e-10 Force max component initial, final = 3.1881 3.12468e-10 Final line search alpha, max atom move = 1 3.12468e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57294 | 0.57294 | 0.57294 | 0.0 | 91.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010984 | 0.010984 | 0.010984 | 0.0 | 1.76 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.10 Other | | 0.04073 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2655 ave 2655 max 2655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17662 ave 17662 max 17662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17662 Ave neighs/atom = 152.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371446 -374.90976 -374.90976 2388.8326 5312.8129 1008.3932 845.29164 -374.90976 0 371500 -375.289 -375.289 214.74972 23.514553 187.66345 433.07115 -375.289 0 371600 -375.57287 -375.57287 -107.12652 -110.51153 -96.643843 -114.2242 -375.57287 0 371700 -375.57374 -375.57374 -9.6443006 -5.1115447 -14.95927 -8.8620868 -375.57374 0 371800 -375.5738 -375.5738 -1.1995287 2.0097345 -3.0807141 -2.5276065 -375.5738 0 371900 -375.5738 -375.5738 -0.49245406 -0.0096103991 -0.35763126 -1.1101205 -375.5738 0 372000 -375.5738 -375.5738 -0.02546987 -0.021872242 -0.073711297 0.019173929 -375.5738 0 372100 -375.5738 -375.5738 -0.066721379 -0.096192664 -0.071923717 -0.032047756 -375.5738 0 372200 -375.5738 -375.5738 -0.00054997719 -0.00031787993 -0.00049572862 -0.00083632301 -375.5738 0 372300 -375.5738 -375.5738 -5.948858e-07 -2.018455e-07 7.9871256e-06 -9.5699375e-06 -375.5738 0 372337 -375.5738 -375.5738 -4.3357312e-07 -3.3083461e-07 -5.1930009e-07 -4.5058466e-07 -375.5738 0 Loop time of 1.0227 on 1 procs for 891 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 = -374.909759659 -375.573800151 -375.573800151 Force two-norm initial, final = 7.23376 1.14097e-09 Force max component initial, final = 6.93129 6.7887e-10 Final line search alpha, max atom move = 1 6.7887e-10 Iterations, force evaluations = 891 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92947 | 0.92947 | 0.92947 | 0.0 | 90.88 Neigh | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.16 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 1.90 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.10 Other | | 0.07103 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 152.569 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372337 -375.05846 -375.05846 1888.1923 4690.4416 765.82026 208.31504 -375.05846 0 372400 -375.29144 -375.29144 -62.803033 29.95177 -121.4264 -96.934467 -375.29144 0 372500 -375.29318 -375.29318 0.39082144 17.868629 -13.237679 -3.4584856 -375.29318 0 372600 -375.29335 -375.29335 -0.92275902 -2.0484548 2.18803 -2.9078523 -375.29335 0 372700 -375.29335 -375.29335 -0.17052421 -0.15997718 -0.17503372 -0.17656175 -375.29335 0 372800 -375.29335 -375.29335 -0.00040938033 -0.0092781736 -0.0037078354 0.011757868 -375.29335 0 372900 -375.29335 -375.29335 0.00041352397 0.00050051779 0.00050393249 0.00023612163 -375.29335 0 372906 -375.29335 -375.29335 6.7105592e-05 5.010532e-05 0.00010873008 4.2481372e-05 -375.29335 0 Loop time of 0.649765 on 1 procs for 569 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 = -375.058458758 -375.293353673 -375.293353673 Force two-norm initial, final = 6.35487 1.96582e-07 Force max component initial, final = 6.12962 1.42536e-07 Final line search alpha, max atom move = 1 1.42536e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5901 | 0.5901 | 0.5901 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012723 | 0.012723 | 0.012723 | 0.0 | 1.96 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.10 Other | | 0.04615 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17614 ave 17614 max 17614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17614 Ave neighs/atom = 151.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372906 -374.59937 -374.59937 1815.2916 4857.8706 438.92645 149.07773 -374.59937 0 373000 -375.03454 -375.03454 -6.4221764 -72.074431 -25.104964 77.912866 -375.03454 0 373100 -375.0367 -375.0367 -16.445304 -22.825326 -15.983745 -10.526841 -375.0367 0 373200 -375.03696 -375.03696 5.8709723 11.393344 6.4310478 -0.21147532 -375.03696 0 373300 -375.03697 -375.03697 0.055412525 -0.69434001 -0.77291414 1.6334917 -375.03697 0 373400 -375.03697 -375.03697 0.013420303 -0.046000491 0.018152284 0.068109117 -375.03697 0 373404 -375.03697 -375.03697 0.045528726 0.061181104 0.031487913 0.043917162 -375.03697 0 Loop time of 0.613605 on 1 procs for 498 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 = -374.599370081 -375.036965737 -375.036965737 Force two-norm initial, final = 6.59793 0.000109665 Force max component initial, final = 6.36169 8.06025e-05 Final line search alpha, max atom move = 1 8.06025e-05 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52342 | 0.52342 | 0.52342 | 0.0 | 85.30 Neigh | 0.03422 | 0.03422 | 0.03422 | 0.0 | 5.58 Comm | 0.012696 | 0.012696 | 0.012696 | 0.0 | 2.07 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.10 Other | | 0.04259 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373404 -374.553 -374.553 1454.5472 3216.1045 47.299177 1100.238 -374.553 0 373500 -374.94983 -374.94983 -55.184255 -104.08967 -1.2944533 -60.168638 -374.94983 0 373600 -374.95252 -374.95252 9.0694945 15.367548 12.167547 -0.3266112 -374.95252 0 373700 -374.95295 -374.95295 -0.24673503 -1.5787571 2.8994005 -2.0608485 -374.95295 0 373800 -374.9531 -374.9531 -0.6599714 -0.63079998 -2.93648 1.5873658 -374.9531 0 373900 -374.95312 -374.95312 0.13318945 -0.068122415 -0.21257745 0.68026822 -374.95312 0 374000 -374.95312 -374.95312 0.039615753 0.0017370855 0.46684657 -0.3497364 -374.95312 0 374100 -374.95312 -374.95312 -0.0051929277 -0.0090934887 0.018582275 -0.025067569 -374.95312 0 374200 -374.95312 -374.95312 0.00038276199 0.0011541125 0.00019737797 -0.00020320453 -374.95312 0 374300 -374.95312 -374.95312 1.1751632e-06 6.847215e-06 -4.7069733e-07 -2.851028e-06 -374.95312 0 374400 -374.95312 -374.95312 -2.5843864e-07 -2.9885132e-07 -2.2603266e-07 -2.5043194e-07 -374.95312 0 374486 -374.95312 -374.95312 -2.5386864e-08 -4.2921246e-08 -9.2191655e-09 -2.4020181e-08 -374.95312 0 Loop time of 1.32451 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 = -374.553001885 -374.953116966 -374.953116966 Force two-norm initial, final = 4.80511 6.62222e-11 Force max component initial, final = 4.22312 5.68984e-11 Final line search alpha, max atom move = 1 5.68984e-11 Iterations, force evaluations = 1082 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 87.14 Neigh | 0.0494 | 0.0494 | 0.0494 | 0.0 | 3.73 Comm | 0.0266 | 0.0266 | 0.0266 | 0.0 | 2.01 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.10 Other | | 0.09271 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 93 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374486 -374.66073 -374.66073 773.85078 1151.9221 -316.28545 1485.9156 -374.66073 0 374500 -374.85744 -374.85744 -305.83402 -333.7299 -91.983739 -491.78842 -374.85744 0 374600 -374.88241 -374.88241 0.22344474 -22.614639 73.648791 -50.363818 -374.88241 0 374700 -374.88323 -374.88323 -18.220938 -3.5505159 -43.015557 -8.0967401 -374.88323 0 374800 -374.88386 -374.88386 1.8778343 0.26573152 -0.79560396 6.1633753 -374.88386 0 374900 -374.88388 -374.88388 6.8151608 11.260036 7.1862131 1.9992336 -374.88388 0 375000 -374.88391 -374.88391 -4.2688286 -2.473721 -6.9545901 -3.3781748 -374.88391 0 375100 -375.01255 -375.01255 -431.47475 -315.88748 -532.62675 -445.91 -375.01255 0 375200 -375.02001 -375.02001 -40.372422 -31.946259 -142.72815 53.557142 -375.02001 0 375300 -375.02111 -375.02111 17.327664 14.490512 10.850466 26.642015 -375.02111 0 375400 -375.02121 -375.02121 -1.1463424 -1.0067234 1.0731607 -3.5054647 -375.02121 0 375500 -375.02122 -375.02122 -1.0943002 -1.5966171 -0.49701001 -1.1892735 -375.02122 0 375600 -375.02122 -375.02122 0.00021733635 0.0023802606 -0.0035664512 0.0018381996 -375.02122 0 375700 -375.02122 -375.02122 1.1417511e-06 1.1405926e-06 1.3906521e-06 8.9400845e-07 -375.02122 0 375708 -375.02122 -375.02122 6.7300215e-07 2.6053921e-06 -2.6443655e-06 2.0579798e-06 -375.02122 0 Loop time of 1.56367 on 1 procs for 1222 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 = -374.660725004 -375.021216148 -375.021216148 Force two-norm initial, final = 2.9306 6.27128e-09 Force max component initial, final = 1.95865 3.45508e-09 Final line search alpha, max atom move = 1 3.45508e-09 Iterations, force evaluations = 1222 2441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3595 | 1.3595 | 1.3595 | 0.0 | 86.94 Neigh | 0.058744 | 0.058744 | 0.058744 | 0.0 | 3.76 Comm | 0.039512 | 0.039512 | 0.039512 | 0.0 | 2.53 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.09 Other | | 0.1042 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 Neighbor list builds = 85 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375708 -374.97076 -374.97076 225.71948 886.45623 -473.21802 263.92022 -374.97076 0 375800 -375.21516 -375.21516 -89.045132 -157.73256 -94.99647 -14.406366 -375.21516 0 375900 -375.2184 -375.2184 -39.733305 -48.923373 -17.871834 -52.404707 -375.2184 0 376000 -375.21848 -375.21848 -0.61860556 0.88724306 -3.1900237 0.446964 -375.21848 0 376100 -375.21848 -375.21848 -0.053229784 0.015786316 -0.10323955 -0.072236112 -375.21848 0 376200 -375.21848 -375.21848 -0.0011933069 -0.0007456264 -0.0026927525 -0.00014154189 -375.21848 0 376228 -375.21848 -375.21848 -0.001692364 -0.0032622339 0.00024987976 -0.0020647378 -375.21848 0 Loop time of 0.599817 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 = -374.97075592 -375.218480106 -375.218480106 Force two-norm initial, final = 2.21224 6.38226e-06 Force max component initial, final = 1.15831 4.2551e-06 Final line search alpha, max atom move = 1 4.2551e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54594 | 0.54594 | 0.54594 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011332 | 0.011332 | 0.011332 | 0.0 | 1.89 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.10 Other | | 0.04186 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376228 -375.20569 -375.20569 431.16876 652.05099 -343.5033 984.95859 -375.20569 0 376300 -375.45287 -375.45287 14.575407 94.253308 -26.593922 -23.933163 -375.45287 0 376400 -375.47399 -375.47399 -157.47683 -162.15138 74.894101 -385.17323 -375.47399 0 376500 -375.48822 -375.48822 -13.651027 2.1282408 -18.33785 -24.743471 -375.48822 0 376600 -375.48859 -375.48859 -4.2204918 -7.2616983 -7.0308687 1.6310916 -375.48859 0 376700 -375.48863 -375.48863 -2.1161534 2.0004277 -4.0413586 -4.3075294 -375.48863 0 376800 -375.48864 -375.48864 -0.85368516 -1.4536477 -2.7911875 1.6837798 -375.48864 0 376900 -375.48864 -375.48864 -0.47690047 -0.70729014 -0.52159163 -0.20181963 -375.48864 0 377000 -375.48864 -375.48864 0.29526516 0.20130778 0.36139407 0.32309361 -375.48864 0 377100 -375.48864 -375.48864 0.085062113 0.099210885 0.069598508 0.086376945 -375.48864 0 377200 -375.48864 -375.48864 0.068590866 0.12790589 0.023661516 0.054205195 -375.48864 0 377300 -375.48864 -375.48864 0.00034172096 0.0082893807 -0.0021003075 -0.0051639103 -375.48864 0 377400 -375.48864 -375.48864 0.00020646058 0.00032136001 0.00018041929 0.00011760244 -375.48864 0 377500 -375.48864 -375.48864 4.3544351e-07 4.7487798e-06 -8.2098162e-07 -2.6214676e-06 -375.48864 0 377600 -375.48864 -375.48864 -3.0848606e-08 -3.0910855e-08 -3.7868815e-08 -2.3766149e-08 -375.48864 0 377652 -375.48864 -375.48864 -6.2664088e-10 -5.4026322e-10 -1.8284318e-10 -1.1568163e-09 -375.48864 0 Loop time of 1.78856 on 1 procs for 1424 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 = -375.205689053 -375.488638911 -375.488638911 Force two-norm initial, final = 2.3855 4.24072e-12 Force max component initial, final = 1.28553 1.51823e-12 Final line search alpha, max atom move = 1 1.51823e-12 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5735 | 1.5735 | 1.5735 | 0.0 | 87.98 Neigh | 0.062905 | 0.062905 | 0.062905 | 0.0 | 3.52 Comm | 0.03439 | 0.03439 | 0.03439 | 0.0 | 1.92 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Modify | 0.0016794 | 0.0016794 | 0.0016794 | 0.0 | 0.09 Other | | 0.1157 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2699 ave 2699 max 2699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 106 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377652 -375.64433 -375.64433 18.973702 -739.08709 -180.72604 976.73423 -375.64433 0 377700 -376.00826 -376.00826 27.993065 127.86928 -114.49724 70.60716 -376.00826 0 377800 -376.02305 -376.02305 16.633428 36.688577 36.257615 -23.045907 -376.02305 0 377900 -376.02326 -376.02326 1.6679338 10.084301 -17.752668 12.672169 -376.02326 0 378000 -376.02328 -376.02328 1.3951328 0.77159976 1.0423584 2.3714404 -376.02328 0 378100 -376.02328 -376.02328 -0.27519724 -0.0097765414 -0.34166413 -0.47415104 -376.02328 0 378200 -376.02328 -376.02328 -0.035025478 -0.016616226 -0.044893644 -0.043566564 -376.02328 0 378300 -376.02328 -376.02328 -0.053281538 -0.024206438 -0.12966249 -0.0059756861 -376.02328 0 378400 -376.02328 -376.02328 0.0012907228 0.0012932489 -0.00097510417 0.0035540238 -376.02328 0 378500 -376.02328 -376.02328 1.6507658e-08 1.2380951e-06 1.8591512e-06 -3.0477233e-06 -376.02328 0 378591 -376.02328 -376.02328 -1.7097843e-08 -3.4209997e-08 3.8308948e-09 -2.0914428e-08 -376.02328 0 Loop time of 1.29121 on 1 procs for 939 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 = -375.644326598 -376.023283452 -376.023283452 Force two-norm initial, final = 2.56402 5.2668e-11 Force max component initial, final = 1.26754 4.42926e-11 Final line search alpha, max atom move = 1 4.42926e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1626 | 1.1626 | 1.1626 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020153 | 0.020153 | 0.020153 | 0.0 | 1.56 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.09 Other | | 0.1072 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378591 -376.21102 -376.21102 -534.67523 -2136.2622 -180.54775 712.78424 -376.21102 0 378600 -376.39333 -376.39333 -1869.6111 -1923.7755 -1065.6824 -2619.3756 -376.39333 0 378700 -376.42981 -376.42981 5.0469365 1.6757634 -13.05138 26.516426 -376.42981 0 378800 -376.43016 -376.43016 3.8994196 -0.51007279 -6.9264716 19.134803 -376.43016 0 378900 -376.43018 -376.43018 -0.060881498 -0.084146173 -0.16268399 0.06418567 -376.43018 0 379000 -376.43018 -376.43018 -0.0037587931 -0.0031421377 -0.0036388612 -0.0044953805 -376.43018 0 379100 -376.43018 -376.43018 -2.8054216e-07 4.26231e-07 2.7772397e-08 -1.2956299e-06 -376.43018 0 379155 -376.43018 -376.43018 -1.3506573e-07 -4.5372478e-08 -2.4126519e-07 -1.1855953e-07 -376.43018 0 Loop time of 0.778582 on 1 procs for 564 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.211015273 -376.430184778 -376.430184778 Force two-norm initial, final = 3.39069 4.53513e-10 Force max component initial, final = 2.76822 3.12026e-10 Final line search alpha, max atom move = 1 3.12026e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70134 | 0.70134 | 0.70134 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012637 | 0.012637 | 0.012637 | 0.0 | 1.62 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.08 Other | | 0.06386 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2627 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17798 ave 17798 max 17798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17798 Ave neighs/atom = 153.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379155 -376.43128 -376.43128 -211.55393 -1243.8648 -192.80654 802.00953 -376.43128 0 379200 -376.5991 -376.5991 22.27083 139.56054 8.2244131 -80.972467 -376.5991 0 379300 -376.59972 -376.59972 2.7207263 -5.3199266 -0.080578819 13.562684 -376.59972 0 379400 -376.59983 -376.59983 -3.9733805 -9.5947233 -0.75708117 -1.568337 -376.59983 0 379500 -376.59985 -376.59985 0.78121062 0.47097048 1.1988169 0.67384448 -376.59985 0 379600 -376.59985 -376.59985 -0.0052170098 -0.015437461 -0.0032122053 0.0029986363 -376.59985 0 379700 -376.59985 -376.59985 5.5417107e-06 2.5808303e-05 -1.0622987e-05 1.4398165e-06 -376.59985 0 379721 -376.59985 -376.59985 -1.00124e-05 -2.5895541e-06 -2.1568652e-05 -5.8789949e-06 -376.59985 0 Loop time of 0.740443 on 1 procs for 566 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 = -376.431283291 -376.599845553 -376.599845553 Force two-norm initial, final = 2.42463 3.21963e-08 Force max component initial, final = 1.60925 2.78774e-08 Final line search alpha, max atom move = 1 2.78774e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67455 | 0.67455 | 0.67455 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012374 | 0.012374 | 0.012374 | 0.0 | 1.67 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.10 Other | | 0.0527 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17798 ave 17798 max 17798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17798 Ave neighs/atom = 153.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379721 -376.43029 -376.43029 19.151952 -439.46297 -6.2048101 503.12364 -376.43029 0 379800 -376.6131 -376.6131 -227.57732 -297.0091 -104.1057 -281.61717 -376.6131 0 379900 -376.6159 -376.6159 10.049127 3.0463766 9.4711162 17.629888 -376.6159 0 380000 -376.68219 -376.68219 16.288636 51.248537 39.61176 -41.99439 -376.68219 0 380100 -376.68663 -376.68663 -14.173136 -14.269562 -22.0629 -6.186947 -376.68663 0 380200 -376.68672 -376.68672 -0.63837761 -1.34408 0.02675274 -0.59780556 -376.68672 0 380300 -376.68673 -376.68673 0.46806309 0.013773723 0.28652269 1.1038928 -376.68673 0 380400 -376.68673 -376.68673 0.057997785 0.23195498 -0.11586227 0.057900653 -376.68673 0 380500 -376.68673 -376.68673 -0.0031452438 -0.0027823003 -0.0044567124 -0.0021967188 -376.68673 0 380526 -376.68673 -376.68673 1.1149647e-05 6.1411601e-05 -3.1355597e-05 3.3929385e-06 -376.68673 0 Loop time of 0.936016 on 1 procs for 805 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 = -376.430288218 -376.686725461 -376.686725461 Force two-norm initial, final = 1.6111 4.39158e-07 Force max component initial, final = 0.683634 1.38686e-07 Final line search alpha, max atom move = 1 1.38686e-07 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82795 | 0.82795 | 0.82795 | 0.0 | 88.46 Neigh | 0.027074 | 0.027074 | 0.027074 | 0.0 | 2.89 Comm | 0.018344 | 0.018344 | 0.018344 | 0.0 | 1.96 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.10 Other | | 0.06156 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2615 ave 2615 max 2615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17662 ave 17662 max 17662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17662 Ave neighs/atom = 152.259 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380526 -376.67193 -376.67193 -921.90895 -1336.0192 -646.45106 -783.25663 -376.67193 0 380600 -376.91481 -376.91481 -18.423053 -59.389532 22.054268 -17.933895 -376.91481 0 380700 -376.91553 -376.91553 -19.52622 -11.605058 -45.940009 -1.0335948 -376.91553 0 380800 -376.91563 -376.91563 -4.3379183 -2.1933697 -12.746597 1.9262114 -376.91563 0 380900 -376.91563 -376.91563 0.086733262 0.073258985 0.093130283 0.093810518 -376.91563 0 381000 -376.91563 -376.91563 0.00036292407 0.00049552092 0.00063030484 -3.7053551e-05 -376.91563 0 381100 -376.91563 -376.91563 4.7231788e-05 3.2832759e-05 5.2492657e-05 5.6369948e-05 -376.91563 0 381200 -376.91563 -376.91563 1.0685419e-07 1.1493752e-06 -7.3807654e-07 -9.0736108e-08 -376.91563 0 381300 -376.91563 -376.91563 3.5483736e-10 -1.6290053e-09 2.310661e-09 3.8285642e-10 -376.91563 0 381319 -376.91563 -376.91563 6.0245501e-09 7.6103604e-09 5.6102095e-09 4.8530803e-09 -376.91563 0 Loop time of 0.885035 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.671925914 -376.915631281 -376.915631281 Force two-norm initial, final = 2.50927 1.38783e-11 Force max component initial, final = 1.7237 9.83417e-12 Final line search alpha, max atom move = 1 9.83417e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80123 | 0.80123 | 0.80123 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016405 | 0.016405 | 0.016405 | 0.0 | 1.85 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0085425 | 0.0085425 | 0.0085425 | 0.0 | 0.97 Other | | 0.05869 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381319 -377.00812 -377.00812 -1172.0167 -1579.7251 -883.39447 -1052.9304 -377.00812 0 381400 -377.21117 -377.21117 -89.914552 145.59379 -243.52093 -171.81652 -377.21117 0 381500 -377.2153 -377.2153 3.3470063 16.310436 6.1922476 -12.461664 -377.2153 0 381600 -377.21543 -377.21543 -0.66782438 -0.57141092 -2.0236994 0.59163722 -377.21543 0 381700 -377.21543 -377.21543 0.83675908 1.2212291 0.96193729 0.32711082 -377.21543 0 381800 -377.21543 -377.21543 0.045421747 0.011356776 0.066036228 0.058872237 -377.21543 0 381900 -377.21543 -377.21543 0.011829144 0.024489749 0.013952974 -0.0029552902 -377.21543 0 382000 -377.21543 -377.21543 0.00093865439 -0.0029263265 0.0025464949 0.0031957948 -377.21543 0 382100 -377.21543 -377.21543 4.902071e-06 3.6900073e-05 -3.3765575e-05 1.1571715e-05 -377.21543 0 382200 -377.21543 -377.21543 3.6030733e-08 3.5276636e-08 2.7949594e-08 4.4865969e-08 -377.21543 0 382203 -377.21543 -377.21543 -8.2920917e-09 -9.7060371e-09 -3.4440529e-09 -1.1726185e-08 -377.21543 0 Loop time of 0.971747 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.008120685 -377.215432713 -377.215432713 Force two-norm initial, final = 2.92871 2.82093e-11 Force max component initial, final = 2.03303 1.5058e-11 Final line search alpha, max atom move = 1 1.5058e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88627 | 0.88627 | 0.88627 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018051 | 0.018051 | 0.018051 | 0.0 | 1.86 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.10 Other | | 0.06633 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17830 ave 17830 max 17830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17830 Ave neighs/atom = 153.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382203 -377.42251 -377.42251 -1433.7202 -1702.3998 -1070.6646 -1528.0963 -377.42251 0 382300 -377.60311 -377.60311 24.712022 -30.838524 141.20033 -36.225738 -377.60311 0 382400 -377.6042 -377.6042 -22.109012 -37.298614 -28.981142 -0.0472798 -377.6042 0 382500 -377.6045 -377.6045 -7.7810548 -3.6270092 -9.8575571 -9.8585982 -377.6045 0 382600 -377.60451 -377.60451 0.18170492 -0.17398197 1.2147379 -0.49564117 -377.60451 0 382700 -377.60451 -377.60451 -0.00069642423 -0.0076621628 0.011914669 -0.0063417788 -377.60451 0 382795 -377.60451 -377.60451 0.0038028343 0.0024350504 0.0021439499 0.0068295027 -377.60451 0 Loop time of 0.658308 on 1 procs for 592 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 = -377.422509844 -377.604513877 -377.604513877 Force two-norm initial, final = 3.40343 9.70729e-06 Force max component initial, final = 2.1832 8.74655e-06 Final line search alpha, max atom move = 1 8.74655e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60116 | 0.60116 | 0.60116 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012047 | 0.012047 | 0.012047 | 0.0 | 1.83 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.10 Other | | 0.04437 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17946 ave 17946 max 17946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17946 Ave neighs/atom = 154.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382795 -377.76419 -377.76419 -1105.0592 -1097.4478 -467.48442 -1750.2452 -377.76419 0 382800 -377.83376 -377.83376 719.55287 -787.28055 262.65479 2683.2844 -377.83376 0 382900 -377.90141 -377.90141 -21.514081 -21.820285 -30.303112 -12.418847 -377.90141 0 383000 -377.9027 -377.9027 -0.45776745 6.8736969 2.9753539 -11.222353 -377.9027 0 383100 -377.9028 -377.9028 -3.4103724 -11.321196 1.222523 -0.13244472 -377.9028 0 383200 -377.9028 -377.9028 -0.41828027 0.36648194 -0.52439121 -1.0969315 -377.9028 0 383300 -377.9028 -377.9028 -0.1774945 -0.18844304 -0.054929468 -0.28911099 -377.9028 0 383400 -377.9028 -377.9028 -0.0074545108 -0.015347782 -0.0048155894 -0.0022001604 -377.9028 0 383500 -377.9028 -377.9028 -0.016036488 -0.0074592704 -0.0192904 -0.021359793 -377.9028 0 383600 -377.9028 -377.9028 -1.9389173e-08 -5.8971765e-07 7.1102078e-07 -1.7947065e-07 -377.9028 0 383649 -377.9028 -377.9028 -7.319516e-08 -7.495288e-08 -1.1329011e-07 -3.1342485e-08 -377.9028 0 Loop time of 0.964729 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.764185714 -377.902800429 -377.902800429 Force two-norm initial, final = 2.90442 2.00895e-10 Force max component initial, final = 2.23856 1.44353e-10 Final line search alpha, max atom move = 1 1.44353e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87703 | 0.87703 | 0.87703 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017798 | 0.017798 | 0.017798 | 0.0 | 1.84 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.10 Other | | 0.06878 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17976 ave 17976 max 17976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17976 Ave neighs/atom = 154.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383649 -377.87675 -377.87675 -959.26985 -957.9559 115.30773 -2035.1614 -377.87675 0 383700 -378.02148 -378.02148 51.940538 2.1671605 105.73453 47.919922 -378.02148 0 383800 -378.02516 -378.02516 112.9816 152.31804 159.25129 27.375465 -378.02516 0 383900 -378.02606 -378.02606 -5.7646295 -4.6281136 -3.2641822 -9.4015926 -378.02606 0 384000 -378.02606 -378.02606 0.15822679 0.17513133 0.16810191 0.13144714 -378.02606 0 384100 -378.02606 -378.02606 0.0052931292 0.0058795394 0.0048421169 0.0051577312 -378.02606 0 384200 -378.02606 -378.02606 -0.00021378091 -0.00023941839 -0.00083818226 0.00043625793 -378.02606 0 384300 -378.02606 -378.02606 -1.8063614e-05 -1.9457276e-05 -1.0014376e-05 -2.4719189e-05 -378.02606 0 384342 -378.02606 -378.02606 -9.4809304e-07 -2.5855543e-06 -2.4435396e-06 2.1848147e-06 -378.02606 0 Loop time of 0.814299 on 1 procs for 693 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 = -377.876749152 -378.026064335 -378.026064335 Force two-norm initial, final = 3.12625 7.50439e-09 Force max component initial, final = 2.59648 3.29462e-09 Final line search alpha, max atom move = 1 3.29462e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73956 | 0.73956 | 0.73956 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016041 | 0.016041 | 0.016041 | 0.0 | 1.97 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.11 Other | | 0.05766 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17990 ave 17990 max 17990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17990 Ave neighs/atom = 155.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384342 -377.81548 -377.81548 -87.859678 86.44782 838.91563 -1188.9425 -377.81548 0 384400 -377.96639 -377.96639 -15.913553 13.816358 -71.354082 9.797065 -377.96639 0 384500 -377.96834 -377.96834 -11.867656 -5.5823266 -3.2081064 -26.812534 -377.96834 0 384600 -377.9685 -377.9685 -2.3567702 -0.89632152 -1.0274989 -5.1464902 -377.9685 0 384700 -377.96851 -377.96851 0.014374857 -0.098173506 0.16778386 -0.02648578 -377.96851 0 384800 -377.96851 -377.96851 0.01420753 -0.066395982 0.12786497 -0.018846394 -377.96851 0 384900 -377.96851 -377.96851 0.0044081572 -0.00069188955 0.0023671137 0.011549248 -377.96851 0 385000 -377.96851 -377.96851 0.0046013729 0.0025242192 0.006550522 0.0047293774 -377.96851 0 385100 -377.96851 -377.96851 -2.3250906e-06 7.5705725e-06 -4.7205478e-06 -9.8252965e-06 -377.96851 0 385200 -377.96851 -377.96851 1.4559254e-07 2.9813394e-07 4.7796094e-08 9.0847592e-08 -377.96851 0 385211 -377.96851 -377.96851 -2.1962358e-08 -9.5810487e-08 -2.7409971e-09 3.2664409e-08 -377.96851 0 Loop time of 1.05754 on 1 procs for 869 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 = -377.815481133 -377.968509558 -377.968509558 Force two-norm initial, final = 2.3284 1.31501e-10 Force max component initial, final = 1.51341 1.21745e-10 Final line search alpha, max atom move = 1 1.21745e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96139 | 0.96139 | 0.96139 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020163 | 0.020163 | 0.020163 | 0.0 | 1.91 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.10 Other | | 0.07479 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18022 ave 18022 max 18022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18022 Ave neighs/atom = 155.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385211 -377.54528 -377.54528 1089.1674 1905.1007 1644.7045 -282.30307 -377.54528 0 385300 -377.71131 -377.71131 -202.23766 -52.58409 -278.94056 -275.18833 -377.71131 0 385400 -377.71215 -377.71215 -2.8448488 -0.22980067 -3.3363774 -4.9683684 -377.71215 0 385500 -377.7122 -377.7122 1.448833 -0.25318738 3.2152992 1.3843871 -377.7122 0 385600 -377.7122 -377.7122 -0.18787866 -0.32128652 -0.1204901 -0.12185936 -377.7122 0 385700 -377.7122 -377.7122 -0.12301661 0.13758074 -0.26548862 -0.24114194 -377.7122 0 385800 -377.7122 -377.7122 -0.13732187 -0.25147041 -0.091450235 -0.069044972 -377.7122 0 385900 -377.7122 -377.7122 -0.1426049 -0.27253997 -0.15808992 0.0028152027 -377.7122 0 386000 -377.7122 -377.7122 0.00074022304 0.0013994194 0.0039910749 -0.0031698252 -377.7122 0 386100 -377.7122 -377.7122 1.2891939e-05 6.9896772e-05 -0.00016155118 0.00013033022 -377.7122 0 386200 -377.7122 -377.7122 -1.9171116e-07 -4.9668046e-07 1.9485425e-06 -2.0269955e-06 -377.7122 0 386300 -377.7122 -377.7122 5.2061509e-09 8.7218171e-08 -5.8311981e-08 -1.3287737e-08 -377.7122 0 386336 -377.7122 -377.7122 -4.2256667e-09 -5.4551922e-08 1.2267157e-08 2.9607765e-08 -377.7122 0 Loop time of 1.41293 on 1 procs for 1125 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 = -377.545281492 -377.712195931 -377.712195931 Force two-norm initial, final = 3.55176 8.3574e-11 Force max component initial, final = 2.42315 6.90585e-11 Final line search alpha, max atom move = 1 6.90585e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2725 | 1.2725 | 1.2725 | 0.0 | 90.06 Neigh | 0.022412 | 0.022412 | 0.022412 | 0.0 | 1.59 Comm | 0.026033 | 0.026033 | 0.026033 | 0.0 | 1.84 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.02 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.09 Other | | 0.09039 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 156.776 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386336 -377.10675 -377.10675 1934.5499 2702.9994 2126.4719 974.1784 -377.10675 0 386400 -377.38378 -377.38378 -412.32726 138.20406 -475.0759 -900.10994 -377.38378 0 386500 -377.40156 -377.40156 29.187671 -24.81139 118.39598 -6.0215816 -377.40156 0 386600 -377.4057 -377.4057 24.317333 33.669611 -11.916263 51.19865 -377.4057 0 386700 -377.40786 -377.40786 2.7582666 2.4758806 7.6607409 -1.8618217 -377.40786 0 386800 -377.40805 -377.40805 2.4190062 4.8707752 11.068712 -8.6824687 -377.40805 0 386900 -377.40806 -377.40806 -2.5531276 -1.1866201 -3.0291908 -3.4435719 -377.40806 0 387000 -377.40806 -377.40806 0.10555902 -0.022864254 0.15790697 0.18163434 -377.40806 0 387100 -377.40806 -377.40806 -0.056597008 -0.15985133 0.1175083 -0.12744799 -377.40806 0 387200 -377.40806 -377.40806 0.0049728056 0.0015797552 -0.0005435917 0.013882253 -377.40806 0 387300 -377.40806 -377.40806 -0.00076525879 -0.0017468379 0.0015513639 -0.0021003023 -377.40806 0 387400 -377.40806 -377.40806 4.8907539e-08 8.9716011e-09 4.7216866e-08 9.0534149e-08 -377.40806 0 387431 -377.40806 -377.40806 -1.3559586e-07 -5.0399244e-07 1.3458944e-06 -1.2486895e-06 -377.40806 0 Loop time of 1.57132 on 1 procs for 1095 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 = -377.106749938 -377.408059775 -377.408059775 Force two-norm initial, final = 4.86946 2.76828e-09 Force max component initial, final = 3.43926 1.71777e-09 Final line search alpha, max atom move = 1 1.71777e-09 Iterations, force evaluations = 1095 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3735 | 1.3735 | 1.3735 | 0.0 | 87.41 Neigh | 0.071973 | 0.071973 | 0.071973 | 0.0 | 4.58 Comm | 0.036877 | 0.036877 | 0.036877 | 0.0 | 2.35 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.08 Other | | 0.0875 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2629 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17958 ave 17958 max 17958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17958 Ave neighs/atom = 154.81 Neighbor list builds = 92 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387431 -376.70924 -376.70924 2399.1885 2381.9047 2565.967 2249.6939 -376.70924 0 387500 -377.04132 -377.04132 -436.55833 -386.15388 -291.26822 -632.25289 -377.04132 0 387600 -377.05676 -377.05676 -8.4644199 -14.813789 -3.7617674 -6.817703 -377.05676 0 387700 -377.05711 -377.05711 -0.96358125 0.93144887 -3.2516891 -0.57050351 -377.05711 0 387800 -377.05716 -377.05716 -0.096586949 -0.01422175 -0.18885062 -0.086688473 -377.05716 0 387900 -377.05716 -377.05716 -0.00018682268 0.00057673859 -0.0017482292 0.00061102262 -377.05716 0 388000 -377.05716 -377.05716 -4.155014e-06 2.1423534e-06 3.6846979e-06 -1.8292093e-05 -377.05716 0 388100 -377.05716 -377.05716 3.4497906e-08 3.4859522e-08 5.0681503e-08 1.7952693e-08 -377.05716 0 388114 -377.05716 -377.05716 1.2068426e-08 4.372107e-08 -1.6521696e-08 9.0059032e-09 -377.05716 0 Loop time of 0.791531 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 = -376.709241753 -377.057155194 -377.057155194 Force two-norm initial, final = 5.73402 6.19071e-11 Force max component initial, final = 3.27164 5.57753e-11 Final line search alpha, max atom move = 1 5.57753e-11 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72198 | 0.72198 | 0.72198 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014688 | 0.014688 | 0.014688 | 0.0 | 1.86 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.11 Other | | 0.05388 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18032 ave 18032 max 18032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18032 Ave neighs/atom = 155.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388114 -376.51314 -376.51314 2319.3727 1843.8461 2384.1907 2730.0814 -376.51314 0 388200 -376.86757 -376.86757 -82.247414 -133.26814 -47.900037 -65.574067 -376.86757 0 388300 -376.87723 -376.87723 -0.51944921 -0.97611849 -1.2298413 0.64761211 -376.87723 0 388400 -376.87725 -376.87725 0.38868146 0.64163468 0.31386705 0.21054264 -376.87725 0 388500 -376.87725 -376.87725 0.0054687146 0.057445383 -0.013428045 -0.027611194 -376.87725 0 388600 -376.87725 -376.87725 6.5157238e-06 6.4010057e-06 2.4791119e-06 1.0667054e-05 -376.87725 0 388648 -376.87725 -376.87725 2.3051494e-07 8.1305666e-07 -6.5925751e-08 -5.5586084e-08 -376.87725 0 Loop time of 0.588215 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.513136812 -376.877247575 -376.877247575 Force two-norm initial, final = 5.67274 5.37929e-09 Force max component initial, final = 3.48666 2.40887e-09 Final line search alpha, max atom move = 1 2.40887e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53809 | 0.53809 | 0.53809 | 0.0 | 91.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010656 | 0.010656 | 0.010656 | 0.0 | 1.81 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.11 Other | | 0.03875 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622 ave 2622 max 2622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17974 ave 17974 max 17974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17974 Ave neighs/atom = 154.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388648 -376.65426 -376.65426 1418.5988 655.84097 1375.593 2224.3623 -376.65426 0 388700 -376.93741 -376.93741 -192.07173 339.66606 -667.83192 -248.04932 -376.93741 0 388800 -376.98422 -376.98422 17.830843 -15.048139 3.6203511 64.920317 -376.98422 0 388900 -376.98794 -376.98794 12.924508 36.598691 35.534046 -33.359214 -376.98794 0 389000 -376.98813 -376.98813 -0.54615027 -0.52591316 -1.0055315 -0.10700614 -376.98813 0 389100 -376.98813 -376.98813 -0.41720903 -0.6180634 -0.10746573 -0.52609797 -376.98813 0 389200 -376.98813 -376.98813 -0.6496376 -0.35158385 -1.4811052 -0.11622379 -376.98813 0 389300 -376.98813 -376.98813 -0.50782655 -0.95626305 -0.20613392 -0.36108267 -376.98813 0 389400 -376.98813 -376.98813 0.033464631 0.016312289 0.032850115 0.051231488 -376.98813 0 389500 -376.98813 -376.98813 -0.00026605558 -0.0033104517 0.00031007768 0.0022022073 -376.98813 0 389600 -376.98813 -376.98813 1.2128587e-06 1.7842989e-07 3.9616731e-06 -5.0152701e-07 -376.98813 0 389700 -376.98813 -376.98813 -2.6454237e-08 1.4202862e-08 -6.1184909e-08 -3.2380664e-08 -376.98813 0 389800 -376.98813 -376.98813 -1.4823925e-09 -5.1284726e-10 -5.1861616e-10 -3.4157141e-09 -376.98813 0 389802 -376.98813 -376.98813 -7.5367766e-09 -1.1000923e-08 -8.5498905e-09 -3.0595166e-09 -376.98813 0 Loop time of 1.28319 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 = -376.654258206 -376.988134783 -376.988134783 Force two-norm initial, final = 4.00671 1.84821e-11 Force max component initial, final = 2.84649 1.40234e-11 Final line search alpha, max atom move = 1 1.40234e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1443 | 1.1443 | 1.1443 | 0.0 | 89.18 Neigh | 0.027137 | 0.027137 | 0.027137 | 0.0 | 2.11 Comm | 0.024732 | 0.024732 | 0.024732 | 0.0 | 1.93 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.10 Other | | 0.08555 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2629 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17700 ave 17700 max 17700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17700 Ave neighs/atom = 152.586 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389802 -377.06014 -377.06014 146.71074 -1680.6953 653.97524 1466.8523 -377.06014 0 389900 -377.33432 -377.33432 137.53107 18.423793 86.735156 307.43425 -377.33432 0 390000 -377.34513 -377.34513 -76.129648 3.9653571 -122.93297 -109.42133 -377.34513 0 390100 -377.34641 -377.34641 -22.316664 -5.75111 -17.4036 -43.795282 -377.34641 0 390200 -377.34653 -377.34653 2.7034742 4.5668183 4.1849784 -0.64137401 -377.34653 0 390300 -377.34653 -377.34653 0.24991418 0.17698473 0.27713351 0.29562429 -377.34653 0 390400 -377.34653 -377.34653 0.10055341 0.073712526 0.10366461 0.12428309 -377.34653 0 390500 -377.34653 -377.34653 0.0017576498 -0.0022441655 2.4448763e-05 0.0074926663 -377.34653 0 390600 -377.34653 -377.34653 1.8380568e-05 3.3154344e-05 -7.0737698e-05 9.2725058e-05 -377.34653 0 390700 -377.34653 -377.34653 4.8017891e-09 1.4558023e-08 -3.4627147e-08 3.4474492e-08 -377.34653 0 390706 -377.34653 -377.34653 -8.001036e-09 -1.1570942e-07 5.8171822e-08 3.3534486e-08 -377.34653 0 Loop time of 1.05339 on 1 procs for 904 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 = -377.060142193 -377.346532896 -377.346532896 Force two-norm initial, final = 3.42167 1.74826e-10 Force max component initial, final = 2.15093 1.47846e-10 Final line search alpha, max atom move = 1 1.47846e-10 Iterations, force evaluations = 904 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95647 | 0.95647 | 0.95647 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023181 | 0.023181 | 0.023181 | 0.0 | 2.20 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.10 Other | | 0.07249 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622 ave 2622 max 2622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 154.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390706 -377.5637 -377.5637 -773.3792 -3271.6574 179.03771 772.48213 -377.5637 0 390800 -377.88246 -377.88246 126.48332 15.453921 92.560806 271.43524 -377.88246 0 390900 -377.88636 -377.88636 13.922958 9.2060638 99.654491 -67.09168 -377.88636 0 391000 -377.88694 -377.88694 -6.3606378 -2.2693016 -9.4184069 -7.3942048 -377.88694 0 391100 -377.88695 -377.88695 -0.011871232 0.12553245 -0.1153651 -0.045781047 -377.88695 0 391200 -377.88695 -377.88695 -0.010827068 -0.014209274 0.040993382 -0.059265314 -377.88695 0 391300 -377.88695 -377.88695 0.022794409 0.017147632 0.022166911 0.029068683 -377.88695 0 391400 -377.88695 -377.88695 -0.01292384 0.0048872421 -0.0039643009 -0.03969446 -377.88695 0 391454 -377.88695 -377.88695 -0.00022009009 -0.00016511605 -0.00027988964 -0.00021526458 -377.88695 0 Loop time of 1.02723 on 1 procs for 748 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.563695181 -377.886945999 -377.886945999 Force two-norm initial, final = 4.48721 1.21477e-06 Force max component initial, final = 4.18713 3.72412e-07 Final line search alpha, max atom move = 1 3.72412e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9123 | 0.9123 | 0.9123 | 0.0 | 88.81 Neigh | 0.036163 | 0.036163 | 0.036163 | 0.0 | 3.52 Comm | 0.018169 | 0.018169 | 0.018169 | 0.0 | 1.77 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.08 Other | | 0.05963 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2590 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 67 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391454 -377.79677 -377.79677 -609.7287 -2318.7525 -536.93163 1026.4981 -377.79677 0 391500 -377.98212 -377.98212 466.22264 159.72571 747.08688 491.85534 -377.98212 0 391600 -377.98566 -377.98566 4.7531209 18.317194 -0.42096592 -3.6368658 -377.98566 0 391700 -377.98576 -377.98576 0.64486568 0.5308102 0.42602948 0.97775737 -377.98576 0 391800 -377.98576 -377.98576 0.031835755 0.0086572472 -0.042718936 0.12956895 -377.98576 0 391900 -377.98576 -377.98576 4.1613716e-05 3.1788695e-05 -0.00013089131 0.00022394376 -377.98576 0 392000 -377.98576 -377.98576 2.7176739e-06 1.4628606e-06 3.4300647e-06 3.2600963e-06 -377.98576 0 392032 -377.98576 -377.98576 1.9331313e-07 1.8224054e-07 -1.1366643e-07 5.1136529e-07 -377.98576 0 Loop time of 0.733353 on 1 procs for 578 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 = -377.79676706 -377.985756615 -377.985756615 Force two-norm initial, final = 3.63242 7.15292e-10 Force max component initial, final = 2.95939 6.50062e-10 Final line search alpha, max atom move = 1 6.50062e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.658 | 0.658 | 0.658 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01645 | 0.01645 | 0.01645 | 0.0 | 2.24 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.09 Other | | 0.05808 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17900 ave 17900 max 17900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17900 Ave neighs/atom = 154.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392032 -377.92697 -377.92697 -642.11928 -1281.0793 -742.00237 96.723852 -377.92697 0 392100 -378.06301 -378.06301 -10.031405 -10.513011 -4.6812662 -14.899937 -378.06301 0 392200 -378.06374 -378.06374 3.6364801 11.717199 -3.8970008 3.0892422 -378.06374 0 392300 -378.06376 -378.06376 -0.0045592606 -0.38346962 0.69521895 -0.32542711 -378.06376 0 392400 -378.06376 -378.06376 0.00066214126 0.011675968 -0.0025955432 -0.0070940011 -378.06376 0 392500 -378.06376 -378.06376 2.1159335e-05 2.0468543e-05 1.260116e-05 3.0408303e-05 -378.06376 0 392600 -378.06376 -378.06376 -3.2235784e-07 -3.2608607e-07 -6.9146437e-07 5.0476931e-08 -378.06376 0 392623 -378.06376 -378.06376 -2.5750747e-08 -3.3760371e-08 -7.0911437e-08 2.7419567e-08 -378.06376 0 Loop time of 0.722644 on 1 procs for 591 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 = -377.926970133 -378.06376106 -378.06376106 Force two-norm initial, final = 2.35188 1.1717e-10 Force max component initial, final = 1.63069 8.99527e-11 Final line search alpha, max atom move = 1 8.99527e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66126 | 0.66126 | 0.66126 | 0.0 | 91.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01251 | 0.01251 | 0.01251 | 0.0 | 1.73 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.09 Other | | 0.04808 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2629 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17902 ave 17902 max 17902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17902 Ave neighs/atom = 154.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392623 -377.98173 -377.98173 127.39473 1064.1398 -353.27472 -328.68091 -377.98173 0 392700 -378.14365 -378.14365 -24.175577 42.056515 -43.772521 -70.810726 -378.14365 0 392800 -378.14423 -378.14423 3.5596132 8.7386114 0.66991554 1.2703125 -378.14423 0 392900 -378.1443 -378.1443 -1.8246102 -13.813874 2.21849 6.1215539 -378.1443 0 393000 -378.1443 -378.1443 -0.029333885 -0.018448776 -0.30784762 0.23829475 -378.1443 0 393100 -378.1443 -378.1443 0.041267042 0.10142095 0.14513465 -0.12275447 -378.1443 0 393200 -378.1443 -378.1443 0.015600297 0.042312401 0.071319515 -0.066831023 -378.1443 0 393300 -378.1443 -378.1443 0.00089752641 0.028625656 -0.037990635 0.012057558 -378.1443 0 393400 -378.1443 -378.1443 -1.3457714e-05 5.571291e-05 -7.0422256e-05 -2.5663796e-05 -378.1443 0 393500 -378.1443 -378.1443 6.3836636e-08 2.1439068e-07 -3.3191429e-07 3.0903352e-07 -378.1443 0 393600 -378.1443 -378.1443 -9.1725392e-09 -8.5846743e-09 -1.0923248e-08 -8.0096956e-09 -378.1443 0 393626 -378.1443 -378.1443 3.9146747e-09 -2.3288021e-09 -8.2537361e-09 2.2326562e-08 -378.1443 0 Loop time of 1.20075 on 1 procs for 1003 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 = -377.981728899 -378.144301528 -378.144301528 Force two-norm initial, final = 2.11303 3.42285e-11 Force max component initial, final = 1.35097 2.83814e-11 Final line search alpha, max atom move = 1 2.83814e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1004 | 1.1004 | 1.1004 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021229 | 0.021229 | 0.021229 | 0.0 | 1.77 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.10 Other | | 0.07777 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17964 ave 17964 max 17964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17964 Ave neighs/atom = 154.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393626 -377.98946 -377.98946 647.58033 2547.6026 217.32321 -822.18476 -377.98946 0 393700 -378.24532 -378.24532 99.21607 273.33495 -236.36383 260.67709 -378.24532 0 393800 -378.24629 -378.24629 -6.8778048 -0.73331663 3.9141272 -23.814225 -378.24629 0 393900 -378.24644 -378.24644 -4.9428232 -10.45389 -2.6630799 -1.7114992 -378.24644 0 394000 -378.24645 -378.24645 0.92469492 1.4005967 1.4879427 -0.1144546 -378.24645 0 394100 -378.24645 -378.24645 0.0079225374 0.0024398165 0.053717273 -0.032389477 -378.24645 0 394200 -378.24645 -378.24645 0.00042391592 -0.0012499317 0.0014688457 0.0010528338 -378.24645 0 394300 -378.24645 -378.24645 0.00044685305 0.00055306128 0.00024093784 0.00054656003 -378.24645 0 394395 -378.24645 -378.24645 -7.2290618e-09 -1.7372707e-08 -1.7089612e-08 1.2775134e-08 -378.24645 0 Loop time of 0.888336 on 1 procs for 769 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 = -377.989462553 -378.246449452 -378.246449452 Force two-norm initial, final = 3.8168 2.22162e-10 Force max component initial, final = 3.22924 6.20521e-11 Final line search alpha, max atom move = 1 6.20521e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80991 | 0.80991 | 0.80991 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015918 | 0.015918 | 0.015918 | 0.0 | 1.79 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0038502 | 0.0038502 | 0.0038502 | 0.0 | 0.43 Other | | 0.05852 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622 ave 2622 max 2622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17992 ave 17992 max 17992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17992 Ave neighs/atom = 155.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394395 -378.02999 -378.02999 1535.0813 4204.7363 769.90283 -369.39524 -378.02999 0 394400 -378.25616 -378.25616 -276.04084 340.13 -1670.5152 502.26268 -378.25616 0 394500 -378.32673 -378.32673 -9.7302643 13.294016 -30.066425 -12.418384 -378.32673 0 394600 -378.32735 -378.32735 12.650962 26.227659 10.504749 1.220479 -378.32735 0 394700 -378.32737 -378.32737 0.85614818 -0.39887617 1.4732332 1.4940875 -378.32737 0 394800 -378.32737 -378.32737 -0.014572418 -0.091267877 0.083816498 -0.036265877 -378.32737 0 394900 -378.32737 -378.32737 0.032481463 0.020505422 0.062151566 0.0147874 -378.32737 0 394977 -378.32737 -378.32737 -0.024760974 -0.010577784 -0.039775397 -0.02392974 -378.32737 0 Loop time of 0.711372 on 1 procs for 582 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 = -378.029993749 -378.327367773 -378.327367773 Force two-norm initial, final = 5.76846 6.13545e-05 Force max component initial, final = 5.32479 5.04169e-05 Final line search alpha, max atom move = 1 5.04169e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62953 | 0.62953 | 0.62953 | 0.0 | 88.49 Neigh | 0.021999 | 0.021999 | 0.021999 | 0.0 | 3.09 Comm | 0.013508 | 0.013508 | 0.013508 | 0.0 | 1.90 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.09 Other | | 0.04556 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17834 ave 17834 max 17834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17834 Ave neighs/atom = 153.741 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394977 -377.91881 -377.91881 1658.9552 3606.3912 1432.7077 -62.233305 -377.91881 0 395000 -378.26277 -378.26277 -12.287208 307.93928 -65.366196 -279.43471 -378.26277 0 395100 -378.33076 -378.33076 -77.220213 -55.124948 -167.28437 -9.2513182 -378.33076 0 395200 -378.33392 -378.33392 -0.18888605 -1.1158059 7.6420151 -7.0928673 -378.33392 0 395300 -378.33409 -378.33409 1.7434619 -0.49765639 2.6929125 3.0351297 -378.33409 0 395400 -378.33409 -378.33409 0.55037098 0.61464694 0.78264111 0.25382488 -378.33409 0 395500 -378.33409 -378.33409 -0.15003708 -0.00013212266 0.03442436 -0.48440347 -378.33409 0 395600 -378.33409 -378.33409 0.0053306731 -0.056207666 0.015150993 0.057048692 -378.33409 0 395700 -378.33409 -378.33409 -0.00056275149 0.025452743 -0.014099996 -0.013041002 -378.33409 0 395774 -378.33409 -378.33409 -1.9795713e-06 -6.6609861e-06 1.3599676e-05 -1.2877403e-05 -378.33409 0 Loop time of 0.941249 on 1 procs for 797 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 = -377.918811861 -378.334092375 -378.334092375 Force two-norm initial, final = 5.33111 1.91914e-07 Force max component initial, final = 4.57216 7.21684e-08 Final line search alpha, max atom move = 1 7.21684e-08 Iterations, force evaluations = 797 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83093 | 0.83093 | 0.83093 | 0.0 | 88.28 Neigh | 0.028953 | 0.028953 | 0.028953 | 0.0 | 3.08 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 1.96 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.10 Other | | 0.0618 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17778 ave 17778 max 17778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17778 Ave neighs/atom = 153.259 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395774 -377.91865 -377.91865 1649.6682 2513.9615 1798.8847 636.15844 -377.91865 0 395800 -378.34513 -378.34513 77.097307 -24.962254 -78.95749 335.21167 -378.34513 0 395900 -378.35213 -378.35213 -9.7053308 31.58876 -29.133911 -31.570841 -378.35213 0 396000 -378.35253 -378.35253 2.4604899 7.4107169 -1.1832792 1.1540322 -378.35253 0 396100 -378.35256 -378.35256 -0.17435991 -0.59078349 0.033174184 0.034529568 -378.35256 0 396200 -378.35256 -378.35256 -0.00094660509 0.00046137248 -0.0024691638 -0.00083202399 -378.35256 0 396300 -378.35256 -378.35256 -7.4723321e-07 5.5456375e-06 -1.629605e-06 -6.1577322e-06 -378.35256 0 396400 -378.35256 -378.35256 -4.2609273e-08 -4.7655308e-08 -3.9613001e-08 -4.0559511e-08 -378.35256 0 396491 -378.35256 -378.35256 -6.5745219e-10 -3.3434739e-09 -8.6821073e-10 2.2393281e-09 -378.35256 0 Loop time of 0.895676 on 1 procs for 717 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 = -377.918654327 -378.352556583 -378.352556583 Force two-norm initial, final = 4.51279 6.91304e-12 Force max component initial, final = 3.19693 4.25721e-12 Final line search alpha, max atom move = 1 4.25721e-12 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82002 | 0.82002 | 0.82002 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015335 | 0.015335 | 0.015335 | 0.0 | 1.71 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.09 Other | | 0.05936 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 155.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396491 -377.85339 -377.85339 2027.6404 2071.7476 1999.3861 2011.7874 -377.85339 0 396500 -378.25942 -378.25942 -1495.223 -2537.3832 -932.96816 -1015.3176 -378.25942 0 396600 -378.44998 -378.44998 -1495.4073 -1219.9083 -1433.848 -1832.4657 -378.44998 0 396700 -378.46661 -378.46661 -22.798616 -49.46534 -48.514151 29.583644 -378.46661 0 396800 -378.46826 -378.46826 -1.006862 -3.5651969 -5.329239 5.8738499 -378.46826 0 396900 -378.46831 -378.46831 3.3734492 3.3431754 -2.3361319 9.1133041 -378.46831 0 397000 -378.46831 -378.46831 0.00082587967 -0.016523639 0.0080205201 0.010980758 -378.46831 0 397100 -378.46831 -378.46831 -0.00017548427 -0.00071882401 -0.00021586506 0.00040823627 -378.46831 0 397200 -378.46831 -378.46831 -2.1948265e-06 -2.6875479e-05 2.1153476e-05 -8.6247639e-07 -378.46831 0 397300 -378.46831 -378.46831 3.4702971e-08 4.2257168e-08 3.8020076e-08 2.3831669e-08 -378.46831 0 397384 -378.46831 -378.46831 -1.1638265e-09 -1.087625e-09 -1.2084685e-09 -1.1953861e-09 -378.46831 0 Loop time of 1.15362 on 1 procs for 893 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 = -377.853385112 -378.468310722 -378.468310722 Force two-norm initial, final = 4.96755 3.04864e-12 Force max component initial, final = 2.63646 1.5382e-12 Final line search alpha, max atom move = 1 1.5382e-12 Iterations, force evaluations = 893 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99849 | 0.99849 | 0.99849 | 0.0 | 86.55 Neigh | 0.054506 | 0.054506 | 0.054506 | 0.0 | 4.72 Comm | 0.020441 | 0.020441 | 0.020441 | 0.0 | 1.77 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.09 Other | | 0.07903 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 75 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397384 -378.26228 -378.26228 1242.1153 394.14189 1076.1578 2256.0463 -378.26228 0 397400 -378.537 -378.537 -95.72172 -115.67643 -84.164204 -87.324525 -378.537 0 397500 -378.55176 -378.55176 -27.413637 -18.681465 -53.885682 -9.6737652 -378.55176 0 397600 -378.55262 -378.55262 -0.16883027 -3.4057635 4.5980722 -1.6987996 -378.55262 0 397700 -378.55263 -378.55263 -0.9512798 -1.288177 -0.26078119 -1.3048812 -378.55263 0 397800 -378.55263 -378.55263 0.61174518 0.83872881 0.60731792 0.38918881 -378.55263 0 397900 -378.55263 -378.55263 0.13566818 0.24484529 0.13022063 0.031938629 -378.55263 0 398000 -378.55263 -378.55263 0.046620316 0.02643555 0.020041764 0.093383634 -378.55263 0 398100 -378.55263 -378.55263 -0.1609844 -0.10076734 -0.21173874 -0.17044711 -378.55263 0 398200 -378.55263 -378.55263 7.6258802e-06 9.8192116e-05 -5.5370601e-05 -1.9943875e-05 -378.55263 0 398300 -378.55263 -378.55263 -1.0676407e-07 1.3023046e-07 -2.4627145e-07 -2.0425121e-07 -378.55263 0 398369 -378.55263 -378.55263 2.0216089e-10 1.2262324e-09 -3.7740309e-09 3.1542811e-09 -378.55263 0 Loop time of 1.24927 on 1 procs for 985 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 = -378.262276161 -378.552629434 -378.552629434 Force two-norm initial, final = 3.71103 9.03898e-12 Force max component initial, final = 2.87184 4.80247e-12 Final line search alpha, max atom move = 1 4.80247e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1338 | 1.1338 | 1.1338 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025947 | 0.025947 | 0.025947 | 0.0 | 2.08 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.09 Other | | 0.08823 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 154.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398369 -378.27165 -378.27165 964.49076 -168.50295 581.48225 2480.493 -378.27165 0 398400 -378.49872 -378.49872 -79.033488 -571.96027 168.57307 166.28674 -378.49872 0 398500 -378.50639 -378.50639 8.9940891 53.098338 20.441273 -46.557344 -378.50639 0 398600 -378.5069 -378.5069 -3.802718 -4.688222 -1.1264693 -5.5934627 -378.5069 0 398700 -378.5069 -378.5069 0.0047230093 0.79826085 -0.84463613 0.060544309 -378.5069 0 398800 -378.5069 -378.5069 0.00013139836 0.00015214359 -0.00055099823 0.00079304971 -378.5069 0 398829 -378.5069 -378.5069 -0.0003036134 -0.00052337441 -0.00027433752 -0.00011312825 -378.5069 0 Loop time of 0.571443 on 1 procs for 460 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.271646528 -378.506899466 -378.506899466 Force two-norm initial, final = 3.67437 8.12974e-07 Force max component initial, final = 3.15771 6.68071e-07 Final line search alpha, max atom move = 1 6.68071e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52401 | 0.52401 | 0.52401 | 0.0 | 91.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099308 | 0.0099308 | 0.0099308 | 0.0 | 1.74 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.10 Other | | 0.03682 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17944 ave 17944 max 17944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17944 Ave neighs/atom = 154.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398829 -377.98763 -377.98763 1421.8257 1427.2822 180.11166 2658.0832 -377.98763 0 398900 -378.1701 -378.1701 99.476394 115.74469 51.347849 131.33664 -378.1701 0 399000 -378.17152 -378.17152 -1.6833086 -12.45733 4.977325 2.4300793 -378.17152 0 399100 -378.17157 -378.17157 -4.2653672 -4.49352 -10.3471 2.0445186 -378.17157 0 399200 -378.17157 -378.17157 0.44884188 0.53105346 0.44339066 0.37208152 -378.17157 0 399300 -378.17157 -378.17157 -0.0045964649 -0.0037429641 -0.0099195045 -0.00012692591 -378.17157 0 399400 -378.17157 -378.17157 2.8245296e-07 -7.5016251e-07 -7.2452485e-06 8.8427699e-06 -378.17157 0 399451 -378.17157 -378.17157 -7.750775e-07 -7.4402775e-07 -7.5859684e-07 -8.2260791e-07 -378.17157 0 Loop time of 0.877838 on 1 procs for 622 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.987627684 -378.17156746 -378.17156746 Force two-norm initial, final = 4.13084 1.73545e-09 Force max component initial, final = 3.38405 1.04601e-09 Final line search alpha, max atom move = 1 1.04601e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78563 | 0.78563 | 0.78563 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014061 | 0.014061 | 0.014061 | 0.0 | 1.60 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.09 Other | | 0.07725 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17940 ave 17940 max 17940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17940 Ave neighs/atom = 154.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399451 -377.24673 -377.24673 2317.7912 4229.1674 -9.9708948 2734.177 -377.24673 0 399500 -377.52192 -377.52192 -298.72144 -12.497514 -437.39653 -446.27027 -377.52192 0 399600 -377.52705 -377.52705 37.439969 2.0246586 57.361667 52.933582 -377.52705 0 399700 -377.5275 -377.5275 2.5482843 -1.4849885 -2.3857486 11.51559 -377.5275 0 399800 -377.52752 -377.52752 0.45344257 0.28723974 0.8416056 0.23148237 -377.52752 0 399900 -377.52752 -377.52752 0.081361711 0.32041452 0.025728971 -0.10205836 -377.52752 0 400000 -377.52752 -377.52752 0.026480168 0.020851853 0.033842587 0.024746064 -377.52752 0 400100 -377.52752 -377.52752 0.019037595 0.036195543 0.0070779452 0.013839297 -377.52752 0 400200 -377.52752 -377.52752 1.1256932e-05 4.621169e-05 -0.00013673362 0.00012429272 -377.52752 0 400229 -377.52752 -377.52752 -3.1825605e-05 -0.00011568576 4.3229459e-06 1.5885996e-05 -377.52752 0 Loop time of 1.01414 on 1 procs for 778 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 = -377.246734629 -377.527517313 -377.527517313 Force two-norm initial, final = 6.59655 1.60164e-07 Force max component initial, final = 5.39119 1.47611e-07 Final line search alpha, max atom move = 1 1.47611e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93239 | 0.93239 | 0.93239 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018955 | 0.018955 | 0.018955 | 0.0 | 1.87 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.09 Other | | 0.06174 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17928 ave 17928 max 17928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17928 Ave neighs/atom = 154.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400229 -376.39326 -376.39326 2685.0714 5041.8736 19.133267 2994.2073 -376.39326 0 400300 -376.82523 -376.82523 214.9204 288.93636 -176.23315 532.05801 -376.82523 0 400400 -376.84236 -376.84236 71.123292 96.570591 -107.05408 223.85336 -376.84236 0 400500 -376.84393 -376.84393 6.7967316 2.1401683 36.00876 -17.758734 -376.84393 0 400600 -376.84409 -376.84409 33.063882 67.82759 6.6645888 24.699466 -376.84409 0 400700 -376.84414 -376.84414 -3.9763759 -1.8231758 1.8513019 -11.957254 -376.84414 0 400800 -376.84415 -376.84415 -0.15629615 -0.36148097 0.56226356 -0.66967105 -376.84415 0 400900 -376.84415 -376.84415 -0.11658084 -0.095359031 -0.11689394 -0.13748954 -376.84415 0 400959 -376.84415 -376.84415 -0.0015255838 0.049862142 0.0038161087 -0.058255002 -376.84415 0 Loop time of 0.989752 on 1 procs for 730 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 = -376.393261046 -376.844150317 -376.844150317 Force two-norm initial, final = 7.76504 0.000100068 Force max component initial, final = 6.44579 7.4141e-05 Final line search alpha, max atom move = 1 7.4141e-05 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84864 | 0.84864 | 0.84864 | 0.0 | 85.74 Neigh | 0.059986 | 0.059986 | 0.059986 | 0.0 | 6.06 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 2.19 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.08 Other | | 0.05846 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17960 ave 17960 max 17960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17960 Ave neighs/atom = 154.828 Neighbor list builds = 100 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400959 -375.97842 -375.97842 2519.5013 3928.4738 261.38045 3368.6496 -375.97842 0 401000 -376.34551 -376.34551 207.98099 281.30668 213.21443 129.42185 -376.34551 0 401100 -376.36532 -376.36532 119.78625 140.95846 286.61671 -68.216416 -376.36532 0 401200 -376.36768 -376.36768 -2.8143751 -2.6415145 6.7870273 -12.588638 -376.36768 0 401300 -376.36785 -376.36785 -2.3396951 -3.2843785 -1.9720072 -1.7626996 -376.36785 0 401400 -376.36785 -376.36785 -0.082936975 -0.10481387 -0.15299551 0.0089984483 -376.36785 0 401500 -376.36785 -376.36785 -0.0017892467 -0.0030074497 0.0014344826 -0.0037947731 -376.36785 0 401565 -376.36785 -376.36785 0.01248286 0.0086970426 0.011260785 0.017490751 -376.36785 0 Loop time of 0.800205 on 1 procs for 606 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 = -375.978419774 -376.367852038 -376.367852038 Force two-norm initial, final = 6.98353 2.90749e-05 Force max component initial, final = 5.0488 2.24196e-05 Final line search alpha, max atom move = 1 2.24196e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67634 | 0.67634 | 0.67634 | 0.0 | 84.52 Neigh | 0.057845 | 0.057845 | 0.057845 | 0.0 | 7.23 Comm | 0.015338 | 0.015338 | 0.015338 | 0.0 | 1.92 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.10 Other | | 0.04978 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2615 ave 2615 max 2615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 85 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401565 -375.74925 -375.74925 1968.3127 2458.7018 394.05677 3052.1797 -375.74925 0 401600 -376.09378 -376.09378 94.177467 -212.47364 -453.46396 948.47 -376.09378 0 401700 -376.47278 -376.47278 60.681873 50.790248 89.169131 42.086239 -376.47278 0 401800 -376.47829 -376.47829 6.3337547 14.106679 26.2247 -21.330114 -376.47829 0 401900 -376.47848 -376.47848 -4.5169311 2.2675122 -21.471707 5.6534019 -376.47848 0 402000 -376.4785 -376.4785 1.7965821 0.74030367 2.3492389 2.3002038 -376.4785 0 402100 -376.4785 -376.4785 0.029489136 -0.025147338 0.043596089 0.070018658 -376.4785 0 402200 -376.4785 -376.4785 0.0007120203 0.00029513459 0.00088210835 0.00095881794 -376.4785 0 402300 -376.4785 -376.4785 -9.1839685e-07 -3.7189709e-06 1.0629377e-05 -9.6655961e-06 -376.4785 0 402400 -376.4785 -376.4785 1.3116281e-09 -9.3176032e-09 3.094544e-08 -1.7692952e-08 -376.4785 0 402489 -376.4785 -376.4785 -3.9769506e-09 -7.7400321e-09 -6.2483678e-09 2.0575481e-09 -376.4785 0 Loop time of 1.18782 on 1 procs for 924 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 = -375.749250174 -376.478498688 -376.478498688 Force two-norm initial, final = 5.36202 1.33478e-11 Force max component initial, final = 3.94405 1.00369e-11 Final line search alpha, max atom move = 1 1.00369e-11 Iterations, force evaluations = 924 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 87.07 Neigh | 0.033288 | 0.033288 | 0.033288 | 0.0 | 2.80 Comm | 0.024903 | 0.024903 | 0.024903 | 0.0 | 2.10 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.10 Other | | 0.094 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 Neighbor list builds = 66 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402489 -376.12439 -376.12439 1419.3269 2079.0403 289.39961 1889.5408 -376.12439 0 402500 -376.25518 -376.25518 -653.91253 -640.28302 5.0718917 -1326.5265 -376.25518 0 402600 -376.27984 -376.27984 13.784666 12.584078 19.55335 9.2165685 -376.27984 0 402700 -376.27997 -376.27997 -3.2753235 -2.9273918 -2.2360117 -4.6625669 -376.27997 0 402800 -376.27997 -376.27997 0.11800648 0.15607976 0.17828939 0.019650274 -376.27997 0 402900 -376.27997 -376.27997 0.001210877 0.007832349 -0.0035387801 -0.00066093789 -376.27997 0 403000 -376.27997 -376.27997 5.7152492e-05 3.4158129e-05 0.00016762236 -3.0323019e-05 -376.27997 0 403100 -376.27997 -376.27997 3.9155935e-07 3.1574991e-07 4.6866573e-07 3.9026243e-07 -376.27997 0 403200 -376.27997 -376.27997 -2.0401767e-09 -2.4539124e-09 -5.4409814e-10 -3.1225196e-09 -376.27997 0 403214 -376.27997 -376.27997 -1.1173279e-08 -6.5459495e-09 -1.1662507e-08 -1.5311382e-08 -376.27997 0 Loop time of 0.961425 on 1 procs for 725 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 = -376.124388671 -376.279968253 -376.279968253 Force two-norm initial, final = 3.88552 2.72156e-11 Force max component initial, final = 2.68317 1.97779e-11 Final line search alpha, max atom move = 1 1.97779e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84584 | 0.84584 | 0.84584 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026881 | 0.026881 | 0.026881 | 0.0 | 2.80 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.09 Other | | 0.08766 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17786 ave 17786 max 17786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17786 Ave neighs/atom = 153.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403214 -375.93423 -375.93423 1455.0448 1940.6867 161.77812 2262.6694 -375.93423 0 403300 -376.16219 -376.16219 44.555525 34.737306 -34.051193 132.98046 -376.16219 0 403400 -376.1625 -376.1625 -4.7080778 -3.7242279 -4.1998351 -6.2001704 -376.1625 0 403500 -376.16252 -376.16252 0.8735723 0.40139854 1.7741152 0.44520321 -376.16252 0 403600 -376.16252 -376.16252 0.0033002161 0.0099221822 -0.016287991 0.016266457 -376.16252 0 403700 -376.16252 -376.16252 0.00021491544 0.002430845 -0.0017115408 -7.4557883e-05 -376.16252 0 403800 -376.16252 -376.16252 -1.5071341e-06 4.2689888e-05 -3.6773459e-05 -1.0437831e-05 -376.16252 0 403841 -376.16252 -376.16252 1.7830965e-07 3.9090597e-08 -7.2478078e-07 1.2206191e-06 -376.16252 0 Loop time of 0.84374 on 1 procs for 627 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 = -375.934231358 -376.162518211 -376.162518211 Force two-norm initial, final = 4.13048 2.20888e-09 Force max component initial, final = 2.92725 1.57722e-09 Final line search alpha, max atom move = 1 1.57722e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76462 | 0.76462 | 0.76462 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013415 | 0.013415 | 0.013415 | 0.0 | 1.59 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.09 Other | | 0.06487 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2643 ave 2643 max 2643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403841 -375.9023 -375.9023 1137.5043 818.50956 -143.80478 2737.8082 -375.9023 0 403900 -376.18395 -376.18395 -37.16426 -316.07514 626.24348 -421.66112 -376.18395 0 404000 -376.25518 -376.25518 -287.04582 -425.83825 -346.6406 -88.658613 -376.25518 0 404100 -376.27669 -376.27669 15.27628 9.1508509 27.14763 9.5303596 -376.27669 0 404200 -376.36951 -376.36951 154.91209 270.29499 -36.919025 231.36031 -376.36951 0 404300 -376.39172 -376.39172 -21.368124 -31.317467 -13.942816 -18.84409 -376.39172 0 404400 -376.3919 -376.3919 -0.89039127 -1.1609353 -0.98605887 -0.52417968 -376.3919 0 404500 -376.3919 -376.3919 0.56734273 -0.1978386 1.7120534 0.18781336 -376.3919 0 404600 -376.3919 -376.3919 0.0092307942 0.009060897 0.008336374 0.010295112 -376.3919 0 404700 -376.3919 -376.3919 -9.668315e-06 -2.8872207e-05 -5.3038992e-07 3.976517e-07 -376.3919 0 404786 -376.3919 -376.3919 -1.651527e-07 -7.1675081e-08 -2.1353762e-07 -2.102454e-07 -376.3919 0 Loop time of 1.24415 on 1 procs for 945 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.902300448 -376.391900063 -376.391900063 Force two-norm initial, final = 3.99177 3.99995e-10 Force max component initial, final = 3.54838 2.75364e-10 Final line search alpha, max atom move = 1 2.75364e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0627 | 1.0627 | 1.0627 | 0.0 | 85.41 Neigh | 0.072819 | 0.072819 | 0.072819 | 0.0 | 5.85 Comm | 0.030324 | 0.030324 | 0.030324 | 0.0 | 2.44 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.09 Other | | 0.07706 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2642 ave 2642 max 2642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 130 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404786 -376.32099 -376.32099 151.4276 -873.65285 -464.33914 1792.2748 -376.32099 0 404800 -376.4532 -376.4532 -1010.9174 -346.63306 -1426.2518 -1259.8674 -376.4532 0 404900 -376.46655 -376.46655 -38.449137 1.1458988 -53.582413 -62.910898 -376.46655 0 405000 -376.46679 -376.46679 -4.2336074 5.5329539 -5.0652423 -13.168534 -376.46679 0 405100 -376.4668 -376.4668 -0.54255673 -0.095637847 -0.84549739 -0.68653495 -376.4668 0 405200 -376.4668 -376.4668 -0.034568937 -0.12859354 -0.086091041 0.11097777 -376.4668 0 405224 -376.4668 -376.4668 -0.039959644 -0.042099684 -0.043337343 -0.034441904 -376.4668 0 Loop time of 0.532908 on 1 procs for 438 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 = -376.320991564 -376.466797111 -376.466797111 Force two-norm initial, final = 2.98975 9.10274e-05 Force max component initial, final = 2.31317 5.59462e-05 Final line search alpha, max atom move = 1 5.59462e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4885 | 0.4885 | 0.4885 | 0.0 | 91.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092883 | 0.0092883 | 0.0092883 | 0.0 | 1.74 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.10 Other | | 0.03451 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405224 -376.37719 -376.37719 138.37217 -714.47502 -847.19668 1976.7882 -376.37719 0 405300 -376.53095 -376.53095 -89.792046 -221.52913 220.64452 -268.49153 -376.53095 0 405400 -376.55197 -376.55197 -5.02532 47.749916 6.8998963 -69.725773 -376.55197 0 405500 -376.55369 -376.55369 4.3906147 -3.9701872 17.722565 -0.5805333 -376.55369 0 405600 -376.55377 -376.55377 -0.25066718 0.37308974 0.11265456 -1.2377458 -376.55377 0 405700 -376.55377 -376.55377 -0.10354878 -0.18066028 -0.15047183 0.020485773 -376.55377 0 405800 -376.55377 -376.55377 -0.020721148 -0.011921536 0.011564277 -0.061806185 -376.55377 0 405900 -376.55377 -376.55377 -0.00029753923 0.00074889905 -0.0028160773 0.0011745605 -376.55377 0 406000 -376.55377 -376.55377 -7.6434407e-07 -2.1370838e-06 3.280923e-06 -3.4368714e-06 -376.55377 0 406009 -376.55377 -376.55377 4.6744694e-06 4.6349839e-06 5.1933116e-06 4.1951127e-06 -376.55377 0 Loop time of 0.957197 on 1 procs for 785 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 = -376.377188555 -376.553772716 -376.553772716 Force two-norm initial, final = 3.2113 1.05607e-08 Force max component initial, final = 2.55187 6.72344e-09 Final line search alpha, max atom move = 1 6.72344e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83255 | 0.83255 | 0.83255 | 0.0 | 86.98 Neigh | 0.037689 | 0.037689 | 0.037689 | 0.0 | 3.94 Comm | 0.018962 | 0.018962 | 0.018962 | 0.0 | 1.98 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.10 Other | | 0.06688 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2642 ave 2642 max 2642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18000 ave 18000 max 18000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18000 Ave neighs/atom = 155.172 Neighbor list builds = 74 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406009 -376.44115 -376.44115 -58.503884 -666.19797 -1027.2384 1517.9247 -376.44115 0 406100 -376.59269 -376.59269 1.4216839 -66.791087 9.2310649 61.825074 -376.59269 0 406200 -376.59512 -376.59512 -6.2581453 -6.3525563 -22.219355 9.7974751 -376.59512 0 406300 -376.5954 -376.5954 0.012227276 -0.00010426224 1.0771319 -1.0403458 -376.5954 0 406400 -376.59543 -376.59543 -0.053356963 -0.0085172405 0.13739587 -0.28894952 -376.59543 0 406500 -376.59543 -376.59543 0.092913513 0.11122195 0.088620146 0.078898445 -376.59543 0 406600 -376.59543 -376.59543 -0.099404487 -0.049482707 -0.16836331 -0.080367447 -376.59543 0 406700 -376.59543 -376.59543 0.090097407 0.090395802 0.090813196 0.089083224 -376.59543 0 406795 -376.59543 -376.59543 -0.00040755982 -0.00044375177 -0.00078370348 4.7757776e-06 -376.59543 0 Loop time of 0.940369 on 1 procs for 786 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 = -376.441151877 -376.595431269 -376.595431269 Force two-norm initial, final = 2.77238 1.36166e-06 Force max component initial, final = 1.96363 1.01578e-06 Final line search alpha, max atom move = 1 1.01578e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82651 | 0.82651 | 0.82651 | 0.0 | 87.89 Neigh | 0.024423 | 0.024423 | 0.024423 | 0.0 | 2.60 Comm | 0.018616 | 0.018616 | 0.018616 | 0.0 | 1.98 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.10 Other | | 0.0697 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2627 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406795 -376.63177 -376.63177 -44.319497 -170.97851 -43.595706 81.615722 -376.63177 0 406800 -376.63352 -376.63352 -102.94783 60.888589 -195.25443 -174.47765 -376.63352 0 406900 -376.63512 -376.63512 9.4624342 8.3479606 20.277298 -0.23795631 -376.63512 0 407000 -376.63514 -376.63514 0.014121519 -0.1206309 0.053575348 0.10942011 -376.63514 0 407100 -376.63514 -376.63514 -0.0061382006 -0.0062542857 -0.0048490534 -0.0073112627 -376.63514 0 407200 -376.63514 -376.63514 -3.0133334e-07 -5.5243889e-06 2.3627113e-06 2.2576775e-06 -376.63514 0 407300 -376.63514 -376.63514 -5.390299e-09 -1.1676656e-09 -6.2849247e-09 -8.7183068e-09 -376.63514 0 407379 -376.63514 -376.63514 7.0328775e-10 9.1838131e-10 1.3457579e-09 -1.5427598e-10 -376.63514 0 Loop time of 0.68055 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.631765834 -376.635144198 -376.635144198 Force two-norm initial, final = 0.295632 2.43229e-12 Force max component initial, final = 0.221458 1.74295e-12 Final line search alpha, max atom move = 1 1.74295e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61709 | 0.61709 | 0.61709 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013876 | 0.013876 | 0.013876 | 0.0 | 2.04 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.10 Other | | 0.04876 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17676 ave 17676 max 17676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17676 Ave neighs/atom = 152.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407379 -376.35617 -376.35617 99.537052 -205.71178 -1133.7482 1638.0711 -376.35617 0 407400 -376.47547 -376.47547 507.4936 109.8008 676.22813 736.45187 -376.47547 0 407500 -376.49803 -376.49803 -2.5069126 -0.17886859 -5.2901612 -2.0517081 -376.49803 0 407600 -376.49807 -376.49807 -0.67064567 -0.54925368 -0.70575612 -0.7569272 -376.49807 0 407700 -376.49807 -376.49807 0.11510612 0.066699393 0.15569682 0.12292213 -376.49807 0 407800 -376.49807 -376.49807 -0.00178808 -0.00066291303 -0.0032674691 -0.0014338578 -376.49807 0 407900 -376.49807 -376.49807 -2.9318618e-06 -9.5251899e-06 8.801381e-06 -8.0717767e-06 -376.49807 0 408000 -376.49807 -376.49807 1.1057461e-07 5.2603999e-09 9.5740634e-08 2.307228e-07 -376.49807 0 408064 -376.49807 -376.49807 8.7033292e-09 1.7450412e-08 6.5630876e-09 2.096488e-09 -376.49807 0 Loop time of 0.781675 on 1 procs for 685 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 = -376.356165732 -376.498072047 -376.498072047 Force two-norm initial, final = 2.84412 2.57707e-11 Force max component initial, final = 2.12186 2.26211e-11 Final line search alpha, max atom move = 1 2.26211e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70847 | 0.70847 | 0.70847 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 1.97 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.11 Other | | 0.05683 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408064 -375.98837 -375.98837 686.88488 567.93325 -394.01644 1886.7378 -375.98837 0 408100 -376.11575 -376.11575 172.88666 210.13116 -21.475938 330.00476 -376.11575 0 408200 -376.11932 -376.11932 -45.35027 -53.019998 -38.08617 -44.944642 -376.11932 0 408300 -376.11944 -376.11944 3.0439424 -6.574581 6.0847275 9.6216808 -376.11944 0 408400 -376.11944 -376.11944 -0.104095 -0.17702318 -0.10209571 -0.033166117 -376.11944 0 408500 -376.11944 -376.11944 -0.0073172883 -0.00090020516 -0.034062361 0.013010701 -376.11944 0 408503 -376.11944 -376.11944 0.013989195 0.017514547 0.027645683 -0.0031926438 -376.11944 0 Loop time of 0.503456 on 1 procs for 439 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 = -375.9883683 -376.119443375 -376.119443375 Force two-norm initial, final = 2.87132 4.81756e-05 Force max component initial, final = 2.44571 3.58948e-05 Final line search alpha, max atom move = 1 3.58948e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45668 | 0.45668 | 0.45668 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010482 | 0.010482 | 0.010482 | 0.0 | 2.08 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.10 Other | | 0.03571 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17658 ave 17658 max 17658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17658 Ave neighs/atom = 152.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408503 -375.35011 -375.35011 1569.3889 1598.684 792.26207 2317.2207 -375.35011 0 408600 -375.53137 -375.53137 -23.380732 -20.861216 -32.415777 -16.865203 -375.53137 0 408700 -375.53158 -375.53158 -0.8558279 -2.1266701 1.377212 -1.8180257 -375.53158 0 408800 -375.5316 -375.5316 4.3795221 2.1532976 5.6905537 5.2947151 -375.5316 0 408900 -375.5316 -375.5316 0.0043960699 0.017217218 0.0051093104 -0.0091383184 -375.5316 0 408946 -375.5316 -375.5316 -1.4027003e-05 -0.00059461223 -0.0010365507 0.0015890819 -375.5316 0 Loop time of 0.533707 on 1 procs for 443 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 = -375.35011249 -375.53159994 -375.53159994 Force two-norm initial, final = 4.02885 9.96383e-06 Force max component initial, final = 3.00679 2.58623e-06 Final line search alpha, max atom move = 1 2.58623e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48601 | 0.48601 | 0.48601 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010008 | 0.010008 | 0.010008 | 0.0 | 1.88 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.10 Other | | 0.03708 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408946 -374.69575 -374.69575 1743.1644 1350.8605 1460.4995 2418.1332 -374.69575 0 409000 -375.12018 -375.12018 780.80248 508.35556 740.2894 1093.7625 -375.12018 0 409100 -375.38733 -375.38733 -32.33157 -76.263413 -51.759359 31.028061 -375.38733 0 409200 -375.40597 -375.40597 -243.41109 -212.83122 -1179.0972 661.69515 -375.40597 0 409300 -375.47853 -375.47853 -208.39205 -176.09795 -115.78953 -333.28867 -375.47853 0 409400 -375.4815 -375.4815 -1.7468255 76.921473 178.34087 -260.50281 -375.4815 0 409500 -375.48267 -375.48267 -2.5221699 -6.3742115 4.7082906 -5.900589 -375.48267 0 409600 -375.48268 -375.48268 0.40096257 0.0042680495 0.85263641 0.34598324 -375.48268 0 409700 -375.48268 -375.48268 -0.23050464 -0.31417128 -0.26901373 -0.10832889 -375.48268 0 409777 -375.48268 -375.48268 0.0033214893 0.0054407589 -0.0015449039 0.0060686129 -375.48268 0 Loop time of 1.01078 on 1 procs for 831 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 = -374.695748336 -375.482681738 -375.482681738 Force two-norm initial, final = 4.37793 2.49879e-05 Force max component initial, final = 3.14399 7.96181e-06 Final line search alpha, max atom move = 1 7.96181e-06 Iterations, force evaluations = 831 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86124 | 0.86124 | 0.86124 | 0.0 | 85.21 Neigh | 0.053698 | 0.053698 | 0.053698 | 0.0 | 5.31 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 2.14 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.10 Other | | 0.07301 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2731 ave 2731 max 2731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17608 ave 17608 max 17608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17608 Ave neighs/atom = 151.793 Neighbor list builds = 103 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409777 -375.0538 -375.0538 1483.6132 1302.1177 1279.6983 1869.0235 -375.0538 0 409800 -375.18781 -375.18781 161.03018 251.35548 387.97882 -156.24376 -375.18781 0 409900 -375.21933 -375.21933 53.628489 16.014062 77.762152 67.109253 -375.21933 0 410000 -375.22003 -375.22003 -5.4737087 -1.3568529 -0.51046626 -14.553807 -375.22003 0 410100 -375.22007 -375.22007 1.0301284 -1.2091849 0.19861797 4.1009521 -375.22007 0 410200 -375.22007 -375.22007 -0.018625682 0.00028746464 -0.040801168 -0.015363342 -375.22007 0 410300 -375.22007 -375.22007 -1.3930394e-05 0.0001645221 -1.0631833e-05 -0.00019568145 -375.22007 0 410400 -375.22007 -375.22007 -1.0914313e-05 -1.1149577e-05 -1.3536356e-05 -8.0570071e-06 -375.22007 0 410500 -375.22007 -375.22007 2.6483113e-10 -1.0202505e-08 7.9648547e-09 3.0321433e-09 -375.22007 0 410576 -375.22007 -375.22007 2.8058197e-09 7.0135368e-10 3.5746207e-09 4.1414848e-09 -375.22007 0 Loop time of 0.927848 on 1 procs for 799 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 = -375.053800813 -375.220069167 -375.220069167 Force two-norm initial, final = 3.62558 8.21934e-12 Force max component initial, final = 2.42763 5.39265e-12 Final line search alpha, max atom move = 1 5.39265e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84106 | 0.84106 | 0.84106 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018315 | 0.018315 | 0.018315 | 0.0 | 1.97 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.11 Other | | 0.06727 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2717 ave 2717 max 2717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17606 ave 17606 max 17606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17606 Ave neighs/atom = 151.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410576 -374.85522 -374.85522 1119.6063 1294.9592 1164.8511 899.00863 -374.85522 0 410600 -374.98954 -374.98954 -288.9401 -355.44445 -984.75641 473.38056 -374.98954 0 410700 -375.00992 -375.00992 -35.052559 -19.834909 -108.28346 22.960697 -375.00992 0 410800 -375.01029 -375.01029 4.5479133 8.542974 5.3631004 -0.26233444 -375.01029 0 410900 -375.01031 -375.01031 -2.7161711 -3.4803294 -4.9070051 0.2388214 -375.01031 0 411000 -375.01031 -375.01031 0.44630802 0.46675087 0.57474718 0.29742599 -375.01031 0 411100 -375.01031 -375.01031 0.00025769571 0.0011561405 -0.00016788129 -0.00021517209 -375.01031 0 411200 -375.01031 -375.01031 6.0544019e-06 6.3704258e-06 7.2969627e-06 4.4958172e-06 -375.01031 0 411300 -375.01031 -375.01031 -2.931489e-08 -3.3716778e-07 -1.3534787e-08 2.627579e-07 -375.01031 0 411345 -375.01031 -375.01031 -3.1238185e-11 -8.9893304e-09 -2.6402105e-09 1.1535826e-08 -375.01031 0 Loop time of 0.897826 on 1 procs for 769 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 = -374.855216555 -375.010314262 -375.010314262 Force two-norm initial, final = 2.83215 2.44595e-11 Force max component initial, final = 1.68608 1.50557e-11 Final line search alpha, max atom move = 1 1.50557e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81378 | 0.81378 | 0.81378 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018151 | 0.018151 | 0.018151 | 0.0 | 2.02 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.16 Other | | 0.06432 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2709 ave 2709 max 2709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17588 ave 17588 max 17588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17588 Ave neighs/atom = 151.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411345 -374.70841 -374.70841 1017.8522 1593.9193 1129.8254 329.81206 -374.70841 0 411400 -374.85074 -374.85074 83.617969 180.55936 20.614351 49.680192 -374.85074 0 411500 -374.85406 -374.85406 -41.08767 -78.586909 -21.713934 -22.962165 -374.85406 0 411600 -374.85422 -374.85422 -0.30802387 0.33422779 0.29275405 -1.5510534 -374.85422 0 411700 -374.85423 -374.85423 0.16392514 0.10196283 0.2019839 0.1878287 -374.85423 0 411800 -374.85423 -374.85423 0.39711872 0.61697897 0.54747515 0.026902026 -374.85423 0 411900 -374.85423 -374.85423 0.27632276 0.5814946 0.24234678 0.0051268908 -374.85423 0 412000 -374.85423 -374.85423 0.047778861 0.089078375 0.061128612 -0.0068704032 -374.85423 0 412100 -374.85423 -374.85423 0.027780092 -0.0012506143 0.044260211 0.040330679 -374.85423 0 412200 -374.85423 -374.85423 0.012983428 0.0288841 0.0094398183 0.00062636546 -374.85423 0 412300 -374.85423 -374.85423 0.0077588488 0.015042951 0.0071007782 0.0011328174 -374.85423 0 412400 -374.85423 -374.85423 -0.00012502515 -0.0002776137 0.0018484119 -0.0019458736 -374.85423 0 412500 -374.85423 -374.85423 1.7163884e-05 -0.00025116796 2.6843789e-05 0.00027581582 -374.85423 0 412592 -374.85423 -374.85423 1.7574195e-05 1.4995229e-05 1.8608338e-05 1.9119017e-05 -374.85423 0 Loop time of 1.45386 on 1 procs for 1247 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 = -374.708409929 -374.854231908 -374.854231908 Force two-norm initial, final = 2.8797 4.01535e-08 Force max component initial, final = 2.08055 2.49546e-08 Final line search alpha, max atom move = 1 2.49546e-08 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3204 | 1.3204 | 1.3204 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028516 | 0.028516 | 0.028516 | 0.0 | 1.96 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.10 Other | | 0.1032 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2694 ave 2694 max 2694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17598 ave 17598 max 17598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17598 Ave neighs/atom = 151.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412592 -374.64469 -374.64469 876.66078 1641.8314 774.6269 213.52401 -374.64469 0 412600 -374.7416 -374.7416 1769.3887 1694.434 1162.2149 2451.5173 -374.7416 0 412700 -374.82968 -374.82968 13.164608 11.222451 13.718993 14.552381 -374.82968 0 412800 -374.83026 -374.83026 15.631376 23.335103 15.30682 8.2522059 -374.83026 0 412900 -374.83038 -374.83038 -1.6691259 -5.5450898 1.5252502 -0.98753817 -374.83038 0 413000 -374.83038 -374.83038 -0.84129525 -1.5451097 0.014593092 -0.99336912 -374.83038 0 413100 -374.83038 -374.83038 -0.069479622 -0.033801001 -0.058614599 -0.11602327 -374.83038 0 413200 -374.83038 -374.83038 -0.014240193 -0.0042713386 -0.0010279468 -0.037421294 -374.83038 0 413300 -374.83038 -374.83038 -0.00016438534 0.0021603558 -0.00024542348 -0.0024080883 -374.83038 0 413400 -374.83038 -374.83038 3.4863389e-06 2.2564783e-06 8.9904282e-06 -7.8788996e-07 -374.83038 0 413500 -374.83038 -374.83038 1.8737809e-07 1.3449877e-07 2.5664912e-07 1.7098637e-07 -374.83038 0 413600 -374.83038 -374.83038 -5.3985837e-08 -2.9759129e-08 -6.5140405e-08 -6.7057977e-08 -374.83038 0 413697 -374.83038 -374.83038 -4.5510961e-09 -5.8184318e-09 -3.506753e-09 -4.3281036e-09 -374.83038 0 Loop time of 1.2516 on 1 procs for 1105 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 = -374.644686261 -374.830382892 -374.830382892 Force two-norm initial, final = 2.68296 1.16259e-11 Force max component initial, final = 2.14604 7.62779e-12 Final line search alpha, max atom move = 1 7.62779e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0247 | 0.0247 | 0.0247 | 0.0 | 1.97 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.10 Other | | 0.08857 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2709 ave 2709 max 2709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17586 ave 17586 max 17586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17586 Ave neighs/atom = 151.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413697 -374.75521 -374.75521 729.22329 1091.0753 688.3653 408.22933 -374.75521 0 413700 -374.77821 -374.77821 3262.0223 2457.3896 3684.8301 3643.8472 -374.77821 0 413800 -374.86535 -374.86535 -96.108413 -31.063715 -181.31635 -75.945174 -374.86535 0 413900 -374.86579 -374.86579 -0.43883098 -0.71100701 0.40495907 -1.010445 -374.86579 0 414000 -374.86579 -374.86579 -0.25533392 -0.32253491 -0.49536499 0.051898134 -374.86579 0 414100 -374.86579 -374.86579 0.00041145141 0.012110627 -0.004878916 -0.005997357 -374.86579 0 414184 -374.86579 -374.86579 -8.8858098e-05 -0.0006289761 6.9829735e-05 0.00029257207 -374.86579 0 Loop time of 0.552226 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.755205635 -374.86578853 -374.86578853 Force two-norm initial, final = 2.06183 9.2158e-07 Force max component initial, final = 1.42928 8.24843e-07 Final line search alpha, max atom move = 1 8.24843e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50195 | 0.50195 | 0.50195 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010642 | 0.010642 | 0.010642 | 0.0 | 1.93 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.11 Other | | 0.03893 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2709 ave 2709 max 2709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17592 ave 17592 max 17592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17592 Ave neighs/atom = 151.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414184 -374.7934 -374.7934 266.54214 194.96868 497.25904 107.39869 -374.7934 0 414200 -374.89488 -374.89488 -31.444871 145.73373 -157.77998 -82.288359 -374.89488 0 414300 -374.91062 -374.91062 -27.883297 7.84524 -17.581453 -73.913677 -374.91062 0 414400 -374.91116 -374.91116 0.4104603 1.8414101 -2.8226227 2.2125935 -374.91116 0 414500 -374.91122 -374.91122 0.77163114 0.65286188 1.093998 0.56803356 -374.91122 0 414600 -374.91122 -374.91122 0.23181861 0.36778354 0.50870748 -0.1810352 -374.91122 0 414700 -374.91122 -374.91122 0.02928068 0.06581044 0.011677087 0.010354512 -374.91122 0 414800 -374.91122 -374.91122 0.0024198633 0.0064554886 -0.00036401126 0.0011681125 -374.91122 0 414900 -374.91122 -374.91122 2.4484853e-05 0.00081146211 -0.00014539266 -0.00059261489 -374.91122 0 415000 -374.91122 -374.91122 9.4101337e-09 1.9531685e-08 4.0168391e-09 4.6818765e-09 -374.91122 0 415100 -374.91122 -374.91122 2.535199e-09 -2.3971279e-09 7.8243095e-09 2.1784154e-09 -374.91122 0 415186 -374.91122 -374.91122 1.0950299e-09 7.3983529e-10 3.4529135e-09 -9.0765897e-10 -374.91122 0 Loop time of 1.16089 on 1 procs for 1002 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.793401733 -374.911221201 -374.911221201 Force two-norm initial, final = 1.27998 5.05074e-12 Force max component initial, final = 0.652525 4.53417e-12 Final line search alpha, max atom move = 1 4.53417e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0558 | 1.0558 | 1.0558 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022443 | 0.022443 | 0.022443 | 0.0 | 1.93 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.10 Other | | 0.08127 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2709 ave 2709 max 2709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 151.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415186 -374.84255 -374.84255 -234.5943 -388.07511 274.57226 -590.28006 -374.84255 0 415200 -374.93776 -374.93776 1161.1843 1048.4705 741.76736 1693.315 -374.93776 0 415300 -374.97795 -374.97795 2.0945909 46.611491 -43.196172 2.8684531 -374.97795 0 415400 -374.98112 -374.98112 1.0332263 5.5357136 -2.7006839 0.26464917 -374.98112 0 415500 -374.98124 -374.98124 2.3750277 2.0431467 2.6091537 2.4727828 -374.98124 0 415600 -374.98124 -374.98124 0.057265693 0.080886759 0.022406514 0.068503804 -374.98124 0 415673 -374.98124 -374.98124 0.0051122427 0.0014703212 0.012744605 0.0011218021 -374.98124 0 Loop time of 0.563099 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.842551636 -374.981244735 -374.981244735 Force two-norm initial, final = 1.43433 1.81803e-05 Force max component initial, final = 0.77501 1.67082e-05 Final line search alpha, max atom move = 1 1.67082e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51221 | 0.51221 | 0.51221 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010947 | 0.010947 | 0.010947 | 0.0 | 1.94 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.10 Other | | 0.0393 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2716 ave 2716 max 2716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17516 ave 17516 max 17516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17516 Ave neighs/atom = 151 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415673 -374.93097 -374.93097 -110.83462 -513.45866 212.46821 -31.513409 -374.93097 0 415700 -375.04156 -375.04156 -629.19195 -170.87061 -807.15559 -909.54965 -375.04156 0 415800 -375.05532 -375.05532 1.015717 -23.916474 3.3466584 23.616966 -375.05532 0 415900 -375.05576 -375.05576 0.26477369 2.2585014 -0.64241647 -0.82176383 -375.05576 0 416000 -375.05579 -375.05579 -8.7313402 -2.6381492 -13.740929 -9.814943 -375.05579 0 416100 -375.05579 -375.05579 0.66921683 1.3980446 0.027219317 0.58238657 -375.05579 0 416200 -375.0558 -375.0558 0.1207676 0.16973222 0.33469071 -0.14212014 -375.0558 0 416300 -375.0558 -375.0558 0.13788566 -0.43753486 0.65070442 0.20048742 -375.0558 0 416400 -375.0558 -375.0558 -0.0025838682 0.049372936 0.0020367621 -0.059161303 -375.0558 0 416426 -375.0558 -375.0558 -0.0044296788 -0.0049520267 -0.012758436 0.0044214261 -375.0558 0 Loop time of 0.880177 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.930974768 -375.055795378 -375.055795378 Force two-norm initial, final = 1.22998 2.38253e-05 Force max component initial, final = 0.673256 1.67119e-05 Final line search alpha, max atom move = 1 1.67119e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79814 | 0.79814 | 0.79814 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017099 | 0.017099 | 0.017099 | 0.0 | 1.94 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.002841 | 0.002841 | 0.002841 | 0.0 | 0.32 Other | | 0.06195 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2702 ave 2702 max 2702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416426 -374.97929 -374.97929 -21.04087 -812.289 -77.218009 826.3844 -374.97929 0 416500 -375.10941 -375.10941 10.512372 37.125696 -41.990184 36.401604 -375.10941 0 416600 -375.11171 -375.11171 -10.025452 -31.987526 1.7335629 0.17760851 -375.11171 0 416700 -375.11179 -375.11179 -33.765329 -27.515418 -51.910815 -21.869753 -375.11179 0 416800 -375.1118 -375.1118 -2.729323 -2.1388238 -2.1138053 -3.93534 -375.1118 0 416900 -375.1118 -375.1118 -0.0016334181 0.0012607776 -0.0063892588 0.0002282269 -375.1118 0 416910 -375.1118 -375.1118 0.0074654886 0.0058714828 0.0096105719 0.0069144111 -375.1118 0 Loop time of 0.559144 on 1 procs for 484 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.979286847 -375.111804739 -375.111804739 Force two-norm initial, final = 1.82436 1.73636e-05 Force max component initial, final = 1.08287 1.25823e-05 Final line search alpha, max atom move = 1 1.25823e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50806 | 0.50806 | 0.50806 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010968 | 0.010968 | 0.010968 | 0.0 | 1.96 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.11 Other | | 0.0394 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416910 -375.02104 -375.02104 27.737517 -1038.4795 -286.28542 1407.9775 -375.02104 0 417000 -375.13484 -375.13484 -14.284171 20.775885 -48.699675 -14.928723 -375.13484 0 417100 -375.36869 -375.36869 -50.439877 66.78696 -434.9726 216.86601 -375.36869 0 417200 -375.40145 -375.40145 -10.289571 -15.268341 11.390377 -26.990749 -375.40145 0 417300 -375.40686 -375.40686 4.7335514 2.2019545 4.631694 7.3670057 -375.40686 0 417400 -375.40692 -375.40692 -0.35335031 -1.1888366 0.36268782 -0.23390213 -375.40692 0 417500 -375.40692 -375.40692 0.0042261786 0.0051572051 0.034745858 -0.027224527 -375.40692 0 417600 -375.40692 -375.40692 0.0015374957 0.0017341102 0.0024081164 0.00047026059 -375.40692 0 417700 -375.40692 -375.40692 -4.7394889e-08 -4.836439e-08 -3.6880757e-08 -5.6939521e-08 -375.40692 0 417800 -375.40692 -375.40692 1.047128e-10 2.5102451e-10 -1.7805659e-09 1.8436798e-09 -375.40692 0 417815 -375.40692 -375.40692 -3.6907219e-09 3.3710721e-09 -7.6394588e-09 -6.8037788e-09 -375.40692 0 Loop time of 1.055 on 1 procs for 905 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 = -375.021038477 -375.40692408 -375.40692408 Force two-norm initial, final = 2.54931 1.43264e-11 Force max component initial, final = 1.84387 9.89105e-12 Final line search alpha, max atom move = 1 9.89105e-12 Iterations, force evaluations = 905 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95478 | 0.95478 | 0.95478 | 0.0 | 90.50 Neigh | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.15 Comm | 0.020493 | 0.020493 | 0.020493 | 0.0 | 1.94 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.10 Other | | 0.07686 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2755 ave 2755 max 2755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17854 ave 17854 max 17854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17854 Ave neighs/atom = 153.914 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417815 -375.58674 -375.58674 -269.98922 -288.10635 -497.10172 -24.759576 -375.58674 0 417900 -375.71366 -375.71366 26.367542 4.536579 24.94899 49.617057 -375.71366 0 418000 -375.71553 -375.71553 -38.445107 -43.694121 -46.633874 -25.007325 -375.71553 0 418100 -375.71557 -375.71557 -6.5590178 -8.8320165 -6.409525 -4.4355119 -375.71557 0 418200 -375.71557 -375.71557 -1.0770642 -0.58370032 -1.3344835 -1.3130088 -375.71557 0 418300 -375.71557 -375.71557 0.41643477 0.72029914 0.13549839 0.39350677 -375.71557 0 418400 -375.71557 -375.71557 0.35002151 0.43326724 0.34589963 0.27089765 -375.71557 0 418500 -375.71557 -375.71557 0.13638699 0.10383446 -0.0052775528 0.31060406 -375.71557 0 418600 -375.71557 -375.71557 -0.021217327 -0.051113455 -0.043585773 0.031047248 -375.71557 0 418686 -375.71557 -375.71557 0.0063123148 0.0026615242 0.0071258827 0.0091495374 -375.71557 0 Loop time of 1.01417 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.58673694 -375.715570607 -375.715570607 Force two-norm initial, final = 1.63097 1.54109e-05 Force max component initial, final = 0.643589 1.18248e-05 Final line search alpha, max atom move = 1 1.18248e-05 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91463 | 0.91463 | 0.91463 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019802 | 0.019802 | 0.019802 | 0.0 | 1.95 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.10 Other | | 0.07856 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2749 ave 2749 max 2749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 152.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418686 -375.87905 -375.87905 -168.69534 -185.73414 -457.57697 137.2251 -375.87905 0 418700 -375.99189 -375.99189 428.58145 74.176879 413.60565 797.96184 -375.99189 0 418800 -376.00724 -376.00724 11.819335 5.233764 49.355886 -19.131645 -376.00724 0 418900 -376.00871 -376.00871 -10.515279 -3.4948079 -25.069489 -2.9815416 -376.00871 0 419000 -376.00882 -376.00882 -0.043202168 -0.22618098 -0.19487091 0.29144539 -376.00882 0 419100 -376.00882 -376.00882 -0.0078378591 -0.022736374 -0.003425794 0.0026485913 -376.00882 0 419136 -376.00882 -376.00882 -0.0083562624 -0.0022297057 -0.012278383 -0.010560698 -376.00882 0 Loop time of 0.521524 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.879045224 -376.008824923 -376.008824923 Force two-norm initial, final = 1.61342 2.71003e-05 Force max component initial, final = 0.591988 1.58874e-05 Final line search alpha, max atom move = 1 1.58874e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47341 | 0.47341 | 0.47341 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010248 | 0.010248 | 0.010248 | 0.0 | 1.97 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.10 Other | | 0.03724 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2726 ave 2726 max 2726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419136 -376.14324 -376.14324 -59.921528 51.545944 -419.96271 188.65218 -376.14324 0 419200 -376.27692 -376.27692 90.352358 131.05114 -143.90489 283.91083 -376.27692 0 419300 -376.28133 -376.28133 62.79315 305.29382 115.34627 -232.26065 -376.28133 0 419400 -376.28195 -376.28195 -0.71956525 2.0098777 -3.2401504 -0.92842304 -376.28195 0 419500 -376.28195 -376.28195 0.065507306 -0.22074256 0.18726845 0.22999602 -376.28195 0 419600 -376.28195 -376.28195 -0.0027698823 -0.0038165148 -0.0017318867 -0.0027612453 -376.28195 0 419616 -376.28195 -376.28195 -0.00012777524 0.0046637168 -0.0038959735 -0.0011510691 -376.28195 0 Loop time of 0.552717 on 1 procs for 480 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 = -376.143237515 -376.281954144 -376.281954144 Force two-norm initial, final = 1.47464 8.67059e-06 Force max component initial, final = 0.543165 6.03272e-06 Final line search alpha, max atom move = 1 6.03272e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50213 | 0.50213 | 0.50213 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010653 | 0.010653 | 0.010653 | 0.0 | 1.93 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.10 Other | | 0.03919 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2733 ave 2733 max 2733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17678 ave 17678 max 17678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17678 Ave neighs/atom = 152.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419616 -376.35168 -376.35168 138.69413 131.68434 101.22838 183.16968 -376.35168 0 419700 -376.45395 -376.45395 32.350886 14.567167 135.82204 -53.336547 -376.45395 0 419800 -376.45444 -376.45444 4.3686456 1.1286499 6.0951101 5.8821768 -376.45444 0 419900 -376.45445 -376.45445 -0.03990041 -0.12046224 -0.21846723 0.21922823 -376.45445 0 420000 -376.45445 -376.45445 -0.05041934 -0.059974974 -0.050220147 -0.0410629 -376.45445 0 420100 -376.45445 -376.45445 0.00045895192 0.00038761525 0.00071423281 0.00027500771 -376.45445 0 420195 -376.45445 -376.45445 -2.9664666e-06 -1.1664405e-05 1.7353934e-05 -1.4588929e-05 -376.45445 0 Loop time of 0.676237 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.351682268 -376.45444632 -376.45444632 Force two-norm initial, final = 1.12274 3.31962e-08 Force max component initial, final = 0.422163 2.24741e-08 Final line search alpha, max atom move = 1 2.24741e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61402 | 0.61402 | 0.61402 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013228 | 0.013228 | 0.013228 | 0.0 | 1.96 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.10 Other | | 0.04819 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2733 ave 2733 max 2733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420195 -376.37136 -376.37136 366.90991 617.71522 282.60176 200.41274 -376.37136 0 420200 -376.43854 -376.43854 15.064316 1039.1498 72.643808 -1066.6007 -376.43854 0 420300 -376.47635 -376.47635 -15.100237 -23.384959 5.6428398 -27.558593 -376.47635 0 420400 -376.47677 -376.47677 -17.391522 -22.030402 2.2069594 -32.351121 -376.47677 0 420500 -376.47678 -376.47678 -0.83185433 -0.23238968 -1.7584909 -0.50468242 -376.47678 0 420600 -376.47678 -376.47678 -0.083637895 -0.13537557 -0.25637467 0.14083656 -376.47678 0 420700 -376.47678 -376.47678 -0.055951506 0.0025899755 -0.23602514 0.065580644 -376.47678 0 420800 -376.47678 -376.47678 -0.018085719 -0.044277901 -0.018161375 0.008182118 -376.47678 0 420900 -376.47678 -376.47678 -0.031772648 -0.015595451 -0.042177937 -0.037544555 -376.47678 0 421000 -376.47678 -376.47678 -0.0001126482 -7.6825408e-05 0.00085074466 -0.0011118639 -376.47678 0 421061 -376.47678 -376.47678 -8.6046925e-07 -0.00016255129 8.0430484e-05 7.9539397e-05 -376.47678 0 Loop time of 0.999013 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.371363093 -376.476784768 -376.476784768 Force two-norm initial, final = 1.27768 2.60784e-07 Force max component initial, final = 0.799666 2.10136e-07 Final line search alpha, max atom move = 1 2.10136e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90829 | 0.90829 | 0.90829 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019405 | 0.019405 | 0.019405 | 0.0 | 1.94 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.10 Other | | 0.07013 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2717 ave 2717 max 2717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17754 ave 17754 max 17754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17754 Ave neighs/atom = 153.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421061 -376.28699 -376.28699 105.98335 46.760497 403.1117 -131.92214 -376.28699 0 421100 -376.45372 -376.45372 -131.28579 -168.70006 -205.03375 -20.123549 -376.45372 0 421200 -376.53427 -376.53427 5.3680008 -24.997717 -88.467942 129.56966 -376.53427 0 421300 -376.53648 -376.53648 -58.535959 -26.590727 -66.883921 -82.133228 -376.53648 0 421400 -376.53676 -376.53676 0.87458664 -0.61518016 2.8862461 0.352694 -376.53676 0 421500 -376.53676 -376.53676 -0.018829973 0.086287857 -0.19880715 0.056029376 -376.53676 0 421600 -376.53676 -376.53676 0.0031098707 0.0041414297 0.0047046518 0.00048353057 -376.53676 0 421601 -376.53676 -376.53676 0.0022582194 0.0097029714 -0.015460526 0.012532213 -376.53676 0 Loop time of 0.685866 on 1 procs for 540 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.286993964 -376.536761681 -376.536761681 Force two-norm initial, final = 1.12771 2.9152e-05 Force max component initial, final = 0.598953 1.98964e-05 Final line search alpha, max atom move = 1 1.98964e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58189 | 0.58189 | 0.58189 | 0.0 | 84.84 Neigh | 0.043074 | 0.043074 | 0.043074 | 0.0 | 6.28 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 2.12 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.09 Other | | 0.04557 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2730 ave 2730 max 2730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17564 ave 17564 max 17564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17564 Ave neighs/atom = 151.414 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421601 -376.54685 -376.54685 -157.30715 -310.32744 210.17504 -371.76905 -376.54685 0 421700 -376.73476 -376.73476 141.68309 158.09763 112.50512 154.4465 -376.73476 0 421800 -376.73728 -376.73728 38.714224 38.537574 38.929803 38.675294 -376.73728 0 421900 -376.73745 -376.73745 0.055621871 0.79663698 -1.3932257 0.76345438 -376.73745 0 422000 -376.73745 -376.73745 -0.58169165 -0.49744195 -0.77041611 -0.47721688 -376.73745 0 422100 -376.73745 -376.73745 -0.11253443 -0.077523903 -0.14411935 -0.11596005 -376.73745 0 422200 -376.73745 -376.73745 -0.02007892 0.024212835 -0.091169282 0.0067196868 -376.73745 0 422300 -376.73745 -376.73745 0.00043513446 -0.0056061858 -0.0052096492 0.012121238 -376.73745 0 422400 -376.73745 -376.73745 -7.8637586e-06 -0.00014180422 2.2513628e-05 9.569932e-05 -376.73745 0 422500 -376.73745 -376.73745 -4.6515969e-08 -2.2566078e-07 -1.5642978e-07 2.4254266e-07 -376.73745 0 422600 -376.73745 -376.73745 -3.6291819e-09 -7.0943279e-09 -6.4688845e-09 2.6756666e-09 -376.73745 0 422629 -376.73745 -376.73745 1.3557412e-09 2.6559774e-09 -1.1501792e-09 2.5614255e-09 -376.73745 0 Loop time of 1.19343 on 1 procs for 1028 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.546849706 -376.737454079 -376.737454079 Force two-norm initial, final = 1.27358 5.71305e-12 Force max component initial, final = 0.49796 3.41701e-12 Final line search alpha, max atom move = 1 3.41701e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0824 | 1.0824 | 1.0824 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023767 | 0.023767 | 0.023767 | 0.0 | 1.99 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.10 Other | | 0.08587 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2761 ave 2761 max 2761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422629 -376.87076 -376.87076 -606.76472 -688.62098 -87.534056 -1044.1391 -376.87076 0 422700 -377.04302 -377.04302 93.387243 -59.107722 185.82698 153.44247 -377.04302 0 422800 -377.04794 -377.04794 -14.811999 44.792256 -74.650656 -14.577596 -377.04794 0 422900 -377.0483 -377.0483 -6.6848627 1.1849931 -10.770785 -10.468796 -377.0483 0 423000 -377.04833 -377.04833 -0.50777521 -0.53830207 -1.3362945 0.35127097 -377.04833 0 423100 -377.04833 -377.04833 0.081668665 0.035174551 0.247455 -0.037623557 -377.04833 0 423200 -377.04833 -377.04833 0.02073416 0.0024602806 0.052377441 0.0073647579 -377.04833 0 423293 -377.04833 -377.04833 -0.0017194794 -0.0024321964 -0.0015286357 -0.0011976062 -377.04833 0 Loop time of 0.724096 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.870756138 -377.048334733 -377.048334733 Force two-norm initial, final = 2.00373 4.07276e-06 Force max component initial, final = 1.33943 3.11443e-06 Final line search alpha, max atom move = 1 3.11443e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65983 | 0.65983 | 0.65983 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013746 | 0.013746 | 0.013746 | 0.0 | 1.90 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.04969 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 154.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423293 -377.28697 -377.28697 -466.98899 -761.01736 307.0005 -946.95011 -377.28697 0 423300 -377.39019 -377.39019 -152.75708 -428.12876 44.502112 -74.644606 -377.39019 0 423400 -377.43665 -377.43665 8.585084 12.786503 10.692384 2.2763653 -377.43665 0 423500 -377.43757 -377.43757 2.031772 7.2087908 10.289454 -11.402929 -377.43757 0 423600 -377.43758 -377.43758 1.4962992 2.2331186 0.55921725 1.6965619 -377.43758 0 423700 -377.43758 -377.43758 -0.011675511 -0.040784332 -0.028524381 0.03428218 -377.43758 0 423800 -377.43758 -377.43758 -0.0012317198 -0.001236317 -0.0026524708 0.00019362845 -377.43758 0 423873 -377.43758 -377.43758 9.325699e-06 1.4921881e-05 4.3112845e-06 8.743932e-06 -377.43758 0 Loop time of 0.637142 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.286971771 -377.437583286 -377.437583286 Force two-norm initial, final = 2.09483 2.77161e-08 Force max component initial, final = 1.20948 1.90395e-08 Final line search alpha, max atom move = 1 1.90395e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58104 | 0.58104 | 0.58104 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012094 | 0.012094 | 0.012094 | 0.0 | 1.90 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.10 Other | | 0.04329 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17962 ave 17962 max 17962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17962 Ave neighs/atom = 154.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423873 -377.65056 -377.65056 -429.27631 -307.2409 482.90332 -1463.4913 -377.65056 0 423900 -377.80305 -377.80305 -51.848203 -86.053896 -144.78624 75.295526 -377.80305 0 424000 -377.8156 -377.8156 17.728177 17.630261 10.492097 25.062172 -377.8156 0 424100 -377.81616 -377.81616 11.107349 13.697232 5.767126 13.857689 -377.81616 0 424200 -377.81617 -377.81617 -0.22943154 -0.9462784 0.098246513 0.15973726 -377.81617 0 424300 -377.81618 -377.81618 0.024333453 0.05027607 0.031516416 -0.0087921277 -377.81618 0 424394 -377.81618 -377.81618 0.0034432973 0.0035201245 0.0044361171 0.0023736503 -377.81618 0 Loop time of 0.589392 on 1 procs for 521 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 = -377.650557011 -377.816175243 -377.816175243 Force two-norm initial, final = 2.48157 9.40902e-06 Force max component initial, final = 1.86505 5.63623e-06 Final line search alpha, max atom move = 1 5.63623e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.534 | 0.534 | 0.534 | 0.0 | 90.60 Neigh | 0.0018702 | 0.0018702 | 0.0018702 | 0.0 | 0.32 Comm | 0.011541 | 0.011541 | 0.011541 | 0.0 | 1.96 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.11 Other | | 0.04124 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2744 ave 2744 max 2744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17888 ave 17888 max 17888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17888 Ave neighs/atom = 154.207 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424394 -377.94097 -377.94097 -31.448677 159.38892 765.8928 -1019.6277 -377.94097 0 424400 -378.05326 -378.05326 40.210654 153.66826 -90.316926 57.280628 -378.05326 0 424500 -378.10466 -378.10466 -1.2656215 10.471921 3.1603798 -17.429165 -378.10466 0 424600 -378.10482 -378.10482 -1.0757624 -1.5628325 -1.8221326 0.157678 -378.10482 0 424700 -378.10482 -378.10482 -0.018792173 -0.14865616 0.22552818 -0.13324854 -378.10482 0 424800 -378.10482 -378.10482 3.8775774e-05 2.3404904e-05 9.0140134e-05 2.7822831e-06 -378.10482 0 424888 -378.10482 -378.10482 2.2526899e-07 1.882426e-07 2.0432603e-07 2.8323834e-07 -378.10482 0 Loop time of 0.574988 on 1 procs for 494 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 = -377.940974093 -378.104820151 -378.104820151 Force two-norm initial, final = 2.19142 7.69566e-10 Force max component initial, final = 1.2971 3.61727e-10 Final line search alpha, max atom move = 1 3.61727e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52135 | 0.52135 | 0.52135 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011624 | 0.011624 | 0.011624 | 0.0 | 2.02 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.11 Other | | 0.04132 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17996 ave 17996 max 17996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17996 Ave neighs/atom = 155.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424888 -378.08368 -378.08368 745.36005 1525.5479 1139.5575 -429.02525 -378.08368 0 424900 -378.21435 -378.21435 -751.493 -70.230765 -1850.3905 -333.85774 -378.21435 0 425000 -378.29539 -378.29539 35.025363 -14.45112 73.709594 45.817616 -378.29539 0 425100 -378.29551 -378.29551 -13.971273 -16.148276 -9.3031643 -16.462379 -378.29551 0 425200 -378.29552 -378.29552 0.65424097 1.5417233 0.13937047 0.28162912 -378.29552 0 425300 -378.29552 -378.29552 -0.0077253055 0.015537196 -0.031323368 -0.0073897452 -378.29552 0 425400 -378.29552 -378.29552 -0.013094999 -0.0098339003 -0.013303328 -0.01614777 -378.29552 0 425500 -378.29552 -378.29552 0.00027263159 8.697783e-05 0.00044904433 0.00028187262 -378.29552 0 425600 -378.29552 -378.29552 2.0911974e-06 2.0944117e-05 -3.8966695e-06 -1.0773856e-05 -378.29552 0 425700 -378.29552 -378.29552 -7.1472417e-10 -3.3644848e-09 1.7073386e-09 -4.8702635e-10 -378.29552 0 425731 -378.29552 -378.29552 -7.210603e-09 -6.1210094e-09 -9.4814727e-09 -6.0293269e-09 -378.29552 0 Loop time of 1.00894 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 = -378.083675617 -378.295518957 -378.295518957 Force two-norm initial, final = 2.84049 1.7028e-11 Force max component initial, final = 1.93941 1.20799e-11 Final line search alpha, max atom move = 1 1.20799e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8981 | 0.8981 | 0.8981 | 0.0 | 89.01 Neigh | 0.018509 | 0.018509 | 0.018509 | 0.0 | 1.83 Comm | 0.019882 | 0.019882 | 0.019882 | 0.0 | 1.97 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.09 Other | | 0.07128 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18168 ave 18168 max 18168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18168 Ave neighs/atom = 156.621 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425731 -378.02537 -378.02537 1758.5847 2931.0489 1730.6901 614.01502 -378.02537 0 425800 -378.2422 -378.2422 -117.35119 -94.921367 -200.76679 -56.365396 -378.2422 0 425900 -378.24273 -378.24273 -4.7550037 -8.3262352 -3.3210815 -2.6176942 -378.24273 0 426000 -378.24278 -378.24278 -0.62136849 -0.31357218 -1.1081997 -0.44233361 -378.24278 0 426100 -378.24278 -378.24278 -0.19774909 -0.10015754 -0.26082177 -0.23226797 -378.24278 0 426200 -378.24278 -378.24278 -3.1795227e-05 -1.6206851e-05 -2.5037973e-05 -5.4140858e-05 -378.24278 0 426208 -378.24278 -378.24278 -0.00075712021 -0.00054632067 -0.0010207922 -0.00070424773 -378.24278 0 Loop time of 0.565146 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.025367403 -378.242778769 -378.242778769 Force two-norm initial, final = 4.62802 1.74026e-06 Force max component initial, final = 3.73234 1.30419e-06 Final line search alpha, max atom move = 1 1.30419e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51539 | 0.51539 | 0.51539 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010636 | 0.010636 | 0.010636 | 0.0 | 1.88 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.10 Other | | 0.03846 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18026 ave 18026 max 18026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18026 Ave neighs/atom = 155.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426208 -377.51515 -377.51515 2552.2646 3422.6363 2402.1702 1831.9872 -377.51515 0 426300 -377.83002 -377.83002 -14.175925 32.151234 20.962938 -95.641947 -377.83002 0 426400 -377.83287 -377.83287 11.069121 15.828179 9.432763 7.9464207 -377.83287 0 426500 -377.83297 -377.83297 1.3713955 4.7321737 1.2707026 -1.8886897 -377.83297 0 426600 -377.83297 -377.83297 -0.14335384 -0.087260196 -0.18592881 -0.15687252 -377.83297 0 426700 -377.83297 -377.83297 -0.0033182432 -0.048636303 0.018930552 0.019751022 -377.83297 0 426800 -377.83297 -377.83297 8.5849378e-07 2.409822e-05 -0.00014946617 0.00012794343 -377.83297 0 426900 -377.83297 -377.83297 6.9047038e-08 4.4782528e-09 1.2362508e-07 7.9037785e-08 -377.83297 0 427000 -377.83297 -377.83297 2.7075953e-09 5.4957525e-09 -1.0697425e-09 3.6967758e-09 -377.83297 0 427060 -377.83297 -377.83297 -7.3574448e-09 -7.6903931e-09 -6.7221147e-09 -7.6598264e-09 -377.83297 0 Loop time of 0.999649 on 1 procs for 852 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 = -377.515145612 -377.832971421 -377.832971421 Force two-norm initial, final = 6.10178 1.63662e-11 Force max component initial, final = 4.3688 9.80994e-12 Final line search alpha, max atom move = 1 9.80994e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91178 | 0.91178 | 0.91178 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018794 | 0.018794 | 0.018794 | 0.0 | 1.88 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.10 Other | | 0.06794 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18066 ave 18066 max 18066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18066 Ave neighs/atom = 155.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427060 -376.86868 -376.86868 2658.252 2692.4339 2309.9971 2972.3251 -376.86868 0 427100 -377.34984 -377.34984 568.33659 251.24296 497.24793 956.51889 -377.34984 0 427200 -377.37537 -377.37537 20.228576 18.109581 19.786678 22.789468 -377.37537 0 427300 -377.37627 -377.37627 11.05407 12.586786 10.326182 10.249244 -377.37627 0 427400 -377.37629 -377.37629 0.34357382 0.12789511 -0.069093391 0.97191974 -377.37629 0 427500 -377.37629 -377.37629 0.010605071 -0.039098238 0.0053227338 0.065590716 -377.37629 0 427600 -377.37629 -377.37629 0.00088605769 0.0017075026 -0.0014021213 0.0023527917 -377.37629 0 427610 -377.37629 -377.37629 0.00047755457 0.0010426134 0.00060047079 -0.00021042045 -377.37629 0 Loop time of 0.715977 on 1 procs for 550 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 = -376.868678254 -377.376294406 -377.376294406 Force two-norm initial, final = 6.35961 4.43801e-06 Force max component initial, final = 3.80217 1.51054e-06 Final line search alpha, max atom move = 1 1.51054e-06 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61375 | 0.61375 | 0.61375 | 0.0 | 85.72 Neigh | 0.041589 | 0.041589 | 0.041589 | 0.0 | 5.81 Comm | 0.014408 | 0.014408 | 0.014408 | 0.0 | 2.01 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.09 Other | | 0.04545 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427610 -376.70181 -376.70181 2284.6936 1593.4132 1784.8834 3475.7842 -376.70181 0 427700 -377.10309 -377.10309 -498.14296 -187.25202 -603.42135 -703.75551 -377.10309 0 427800 -377.10663 -377.10663 -16.944176 -41.709623 -28.62701 19.504106 -377.10663 0 427900 -377.10687 -377.10687 -0.14602348 0.20180297 -0.19110529 -0.44876812 -377.10687 0 428000 -377.10687 -377.10687 -8.3314708e-05 0.0024933629 0.0031233201 -0.0058666271 -377.10687 0 428100 -377.10687 -377.10687 -4.5158768e-06 -5.7912366e-06 9.4054326e-07 -8.696937e-06 -377.10687 0 428200 -377.10687 -377.10687 -8.1500941e-09 -7.8021182e-09 -8.2916517e-09 -8.3565123e-09 -377.10687 0 428300 -377.10687 -377.10687 -2.2233646e-09 -2.7186447e-09 -2.9542308e-09 -9.9721818e-10 -377.10687 0 428313 -377.10687 -377.10687 6.6792717e-10 4.1964719e-10 2.5661673e-09 -9.8203299e-10 -377.10687 0 Loop time of 0.94314 on 1 procs for 703 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.701805872 -377.106873131 -377.106873131 Force two-norm initial, final = 5.90663 4.9668e-12 Force max component initial, final = 4.45739 3.30468e-12 Final line search alpha, max atom move = 1 3.30468e-12 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82394 | 0.82394 | 0.82394 | 0.0 | 87.36 Neigh | 0.033849 | 0.033849 | 0.033849 | 0.0 | 3.59 Comm | 0.016783 | 0.016783 | 0.016783 | 0.0 | 1.78 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.09 Other | | 0.06755 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428313 -376.66095 -376.66095 1543.3239 671.33283 958.44962 3000.1893 -376.66095 0 428400 -376.91789 -376.91789 45.284339 -16.889052 -15.706015 168.44808 -376.91789 0 428500 -376.92007 -376.92007 40.826679 33.881596 24.624425 63.974017 -376.92007 0 428600 -376.9204 -376.9204 1.4561558 0.79164017 -1.7045015 5.2813287 -376.9204 0 428700 -376.9204 -376.9204 0.033538637 0.063941059 0.044217538 -0.0075426861 -376.9204 0 428800 -376.9204 -376.9204 0.019176398 0.018572034 0.022402612 0.016554546 -376.9204 0 428900 -376.9204 -376.9204 0.00061658189 -0.0036054057 -9.1571187e-05 0.0055467226 -376.9204 0 429000 -376.9204 -376.9204 -0.0012362252 -0.00077942608 -0.0015218881 -0.0014073613 -376.9204 0 429100 -376.9204 -376.9204 8.2817192e-09 9.8508855e-08 2.2973455e-07 -3.0339825e-07 -376.9204 0 429200 -376.9204 -376.9204 1.1327109e-08 1.0858975e-08 1.7668874e-10 2.2945662e-08 -376.9204 0 429225 -376.9204 -376.9204 -1.1023402e-09 -6.1760942e-10 -1.8222061e-09 -8.6720511e-10 -376.9204 0 Loop time of 1.13201 on 1 procs for 912 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 = -376.66095211 -376.920399705 -376.920399705 Force two-norm initial, final = 4.61786 4.19894e-12 Force max component initial, final = 3.86057 2.35239e-12 Final line search alpha, max atom move = 1 2.35239e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0019 | 1.0019 | 1.0019 | 0.0 | 88.50 Neigh | 0.029284 | 0.029284 | 0.029284 | 0.0 | 2.59 Comm | 0.022449 | 0.022449 | 0.022449 | 0.0 | 1.98 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.10 Other | | 0.07703 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17494 ave 17494 max 17494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17494 Ave neighs/atom = 150.81 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429225 -376.6031 -376.6031 653.96816 -49.385264 155.0417 1856.248 -376.6031 0 429300 -376.75029 -376.75029 -2.8998628 -42.695458 4.7826243 29.213245 -376.75029 0 429400 -376.75134 -376.75134 29.217483 25.493043 23.043903 39.115503 -376.75134 0 429500 -376.75137 -376.75137 -2.9016477 -4.8014913 -1.6881077 -2.2153443 -376.75137 0 429600 -376.75137 -376.75137 -0.056745834 0.0025072586 -0.092312548 -0.080432214 -376.75137 0 429700 -376.75137 -376.75137 -0.0041629949 -0.011293438 -0.0093569221 0.0081613757 -376.75137 0 429800 -376.75137 -376.75137 1.2333148e-07 6.2940041e-05 1.7633687e-05 -8.0203734e-05 -376.75137 0 429900 -376.75137 -376.75137 1.4246137e-06 1.2605192e-06 -5.1350527e-06 8.1483745e-06 -376.75137 0 430000 -376.75137 -376.75137 3.6852707e-10 -2.3558281e-09 -9.8546839e-09 1.3316093e-08 -376.75137 0 430064 -376.75137 -376.75137 1.0577925e-10 2.9837651e-09 -3.7719066e-09 1.1054792e-09 -376.75137 0 Loop time of 0.939292 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.603104046 -376.75137455 -376.75137455 Force two-norm initial, final = 2.92776 7.12606e-12 Force max component initial, final = 2.39544 4.87451e-12 Final line search alpha, max atom move = 1 4.87451e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85418 | 0.85418 | 0.85418 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017927 | 0.017927 | 0.017927 | 0.0 | 1.91 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.10 Other | | 0.0661 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430064 -376.46415 -376.46415 147.90843 -340.46325 -224.26022 1008.4488 -376.46415 0 430100 -376.58329 -376.58329 -82.985469 -135.69954 -270.012 156.75513 -376.58329 0 430200 -376.58569 -376.58569 1.1724952 3.8744909 0.24787715 -0.60488253 -376.58569 0 430300 -376.58574 -376.58574 -0.27642884 -0.33605953 -0.91420807 0.42098108 -376.58574 0 430400 -376.58574 -376.58574 -0.012840359 -0.21009836 0.11435208 0.057225199 -376.58574 0 430464 -376.58574 -376.58574 -0.0031843606 -0.0028142614 -0.0036570567 -0.0030817637 -376.58574 0 Loop time of 0.440599 on 1 procs for 400 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.464154699 -376.585743682 -376.585743682 Force two-norm initial, final = 2.03048 8.92146e-06 Force max component initial, final = 1.30324 4.72335e-06 Final line search alpha, max atom move = 1 4.72335e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40139 | 0.40139 | 0.40139 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083768 | 0.0083768 | 0.0083768 | 0.0 | 1.90 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.10 Other | | 0.03031 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17614 ave 17614 max 17614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17614 Ave neighs/atom = 151.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430464 -376.35117 -376.35117 -168.79956 -534.51127 -421.05683 449.16942 -376.35117 0 430500 -376.45521 -376.45521 -53.102953 -72.33694 -36.60928 -50.362639 -376.45521 0 430600 -376.45976 -376.45976 11.988062 7.1755137 44.997629 -16.208957 -376.45976 0 430700 -376.45991 -376.45991 11.160785 12.885492 15.716862 4.8800013 -376.45991 0 430800 -376.45992 -376.45992 1.1848329 1.9062576 -1.1585915 2.8068325 -376.45992 0 430900 -376.45992 -376.45992 -0.10457293 -0.061131194 -0.16608121 -0.086506372 -376.45992 0 431000 -376.45992 -376.45992 -0.039755677 -0.027484583 -0.043385909 -0.04839654 -376.45992 0 431100 -376.45992 -376.45992 -0.00037916875 0.0025742818 -0.00093130558 -0.0027804825 -376.45992 0 431200 -376.45992 -376.45992 -6.7455441e-05 -0.0002275442 0.0006799829 -0.00065480502 -376.45992 0 431300 -376.45992 -376.45992 -2.3158706e-08 -2.1289878e-08 -4.5831532e-08 -2.3547091e-09 -376.45992 0 431345 -376.45992 -376.45992 8.406457e-09 -3.0380421e-09 1.7687818e-08 1.0569595e-08 -376.45992 0 Loop time of 0.924802 on 1 procs for 881 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 = -376.351165766 -376.459923749 -376.459923749 Force two-norm initial, final = 1.67155 3.74627e-11 Force max component initial, final = 0.748775 2.28094e-11 Final line search alpha, max atom move = 1 2.28094e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84408 | 0.84408 | 0.84408 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017675 | 0.017675 | 0.017675 | 0.0 | 1.91 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.10 Other | | 0.06193 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431345 -376.29419 -376.29419 -550.03414 -326.34078 -689.87403 -633.88761 -376.29419 0 431400 -376.42245 -376.42245 -60.553013 -85.964602 -114.48208 18.787647 -376.42245 0 431500 -376.53393 -376.53393 -120.75581 -23.318724 15.235637 -354.18436 -376.53393 0 431600 -376.53736 -376.53736 -5.6243987 17.754338 -15.390144 -19.237389 -376.53736 0 431700 -376.53743 -376.53743 0.031533598 0.087819126 -0.42609444 0.43287611 -376.53743 0 431800 -376.53743 -376.53743 0.45978286 0.46886069 0.48207314 0.42841475 -376.53743 0 431900 -376.53743 -376.53743 0.17176758 0.14112655 0.17215144 0.20202475 -376.53743 0 432000 -376.53743 -376.53743 -0.0020117445 0.019112275 -0.069086012 0.043938503 -376.53743 0 432100 -376.53743 -376.53743 0.00090216714 0.005151503 -0.0064521643 0.0040071628 -376.53743 0 432151 -376.53743 -376.53743 5.0443974e-05 -0.0013999934 0.0018508005 -0.0002994752 -376.53743 0 Loop time of 0.945674 on 1 procs for 806 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.294185155 -376.537434175 -376.537434175 Force two-norm initial, final = 1.71603 3.4902e-06 Force max component initial, final = 0.889871 2.37613e-06 Final line search alpha, max atom move = 1 2.37613e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85503 | 0.85503 | 0.85503 | 0.0 | 90.41 Neigh | 0.0047989 | 0.0047989 | 0.0047989 | 0.0 | 0.51 Comm | 0.018549 | 0.018549 | 0.018549 | 0.0 | 1.96 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.10 Other | | 0.06621 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17918 ave 17918 max 17918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17918 Ave neighs/atom = 154.466 Neighbor list builds = 9 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432151 -376.61047 -376.61047 -245.89864 669.83117 -336.54005 -1070.987 -376.61047 0 432200 -376.75885 -376.75885 -131.89813 -30.38407 -155.83048 -209.47983 -376.75885 0 432300 -376.76007 -376.76007 -0.6934833 -1.0725133 -4.0822857 3.0743491 -376.76007 0 432400 -376.76019 -376.76019 -1.217607 -2.2475977 -1.4817209 0.076497445 -376.76019 0 432500 -376.76019 -376.76019 -0.15992864 -0.31427395 0.087519732 -0.2530317 -376.76019 0 432600 -376.76019 -376.76019 -0.031206801 -0.1226923 0.048007429 -0.018935529 -376.76019 0 432665 -376.76019 -376.76019 0.00011458734 -0.0027548327 0.0036267379 -0.00052814316 -376.76019 0 Loop time of 0.623472 on 1 procs for 514 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 = -376.610472423 -376.760188128 -376.760188128 Force two-norm initial, final = 2.00832 6.62244e-06 Force max component initial, final = 1.37536 4.65062e-06 Final line search alpha, max atom move = 1 4.65062e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56578 | 0.56578 | 0.56578 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012016 | 0.012016 | 0.012016 | 0.0 | 1.93 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.10 Other | | 0.04492 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2699 ave 2699 max 2699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432665 -376.81282 -376.81282 -197.04889 556.86571 -187.88304 -960.12935 -376.81282 0 432700 -376.98175 -376.98175 -219.70367 -37.090115 -483.82706 -138.19383 -376.98175 0 432800 -376.98702 -376.98702 -18.190029 -15.215513 -4.5154025 -34.83917 -376.98702 0 432900 -376.98719 -376.98719 0.10834595 -0.1815273 -0.60529306 1.1118582 -376.98719 0 433000 -376.98719 -376.98719 0.10041841 0.053588871 -0.51657948 0.76424585 -376.98719 0 433100 -376.98719 -376.98719 -0.0029941616 -0.00069376773 -0.003216207 -0.0050725102 -376.98719 0 433200 -376.98719 -376.98719 -9.024757e-06 -0.00034936248 6.9329266e-05 0.00025295895 -376.98719 0 433300 -376.98719 -376.98719 9.7188143e-07 1.3714086e-06 1.1524544e-06 3.9178129e-07 -376.98719 0 433313 -376.98719 -376.98719 -1.2432831e-07 -9.5122874e-07 1.4400922e-06 -8.6184843e-07 -376.98719 0 Loop time of 0.766136 on 1 procs for 648 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 = -376.812815601 -376.987188298 -376.987188298 Force two-norm initial, final = 1.92846 2.50631e-09 Force max component initial, final = 1.23128 1.84324e-09 Final line search alpha, max atom move = 1 1.84324e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69527 | 0.69527 | 0.69527 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015615 | 0.015615 | 0.015615 | 0.0 | 2.04 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.10 Other | | 0.05432 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2714 ave 2714 max 2714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17816 ave 17816 max 17816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17816 Ave neighs/atom = 153.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433313 -376.9823 -376.9823 -37.56561 398.96699 10.586167 -522.24999 -376.9823 0 433400 -377.16745 -377.16745 -91.684809 -124.49347 -37.531936 -113.02902 -377.16745 0 433500 -377.17415 -377.17415 36.544579 32.105878 45.209715 32.318143 -377.17415 0 433600 -377.17429 -377.17429 1.349081 -0.82195996 7.6661719 -2.796969 -377.17429 0 433700 -377.1743 -377.1743 -0.21951677 -0.28134722 -0.38614213 0.0089390267 -377.1743 0 433800 -377.1743 -377.1743 -0.072792568 -0.054837428 -0.045112906 -0.11842737 -377.1743 0 433900 -377.1743 -377.1743 -0.029836936 0.029194519 -0.069242547 -0.04946278 -377.1743 0 434000 -377.1743 -377.1743 -0.016968645 -0.048429527 0.0069902053 -0.0094666119 -377.1743 0 434100 -377.1743 -377.1743 -4.5670117e-06 -1.7732517e-05 -7.0486717e-06 1.1080153e-05 -377.1743 0 434200 -377.1743 -377.1743 -7.1400025e-08 -1.4662614e-07 1.8451413e-07 -2.5208805e-07 -377.1743 0 434300 -377.1743 -377.1743 -4.0372689e-09 -8.3133777e-09 1.246601e-08 -1.6264439e-08 -377.1743 0 434388 -377.1743 -377.1743 -3.2763673e-10 2.1948491e-10 -1.8157974e-09 6.134023e-10 -377.1743 0 Loop time of 1.27436 on 1 procs for 1075 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 = -376.982295428 -377.174299063 -377.174299063 Force two-norm initial, final = 1.62449 3.67344e-12 Force max component initial, final = 0.74753 2.32333e-12 Final line search alpha, max atom move = 1 2.32333e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1576 | 1.1576 | 1.1576 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02521 | 0.02521 | 0.02521 | 0.0 | 1.98 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.10 Other | | 0.09005 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434388 -377.17785 -377.17785 -665.68642 -986.19263 -292.96862 -717.89802 -377.17785 0 434400 -377.33039 -377.33039 -130.37893 -332.45908 -65.14696 6.4692553 -377.33039 0 434500 -377.38327 -377.38327 -13.765782 4.1658533 -66.557924 21.094724 -377.38327 0 434600 -377.38358 -377.38358 -1.9663725 0.40833976 -0.39630819 -5.9111491 -377.38358 0 434700 -377.38362 -377.38362 0.65936033 -0.98369416 3.3284643 -0.36668917 -377.38362 0 434800 -377.38363 -377.38363 -0.17415788 -0.013467314 -0.26134754 -0.24765878 -377.38363 0 434900 -377.38363 -377.38363 -0.028779964 -0.0094039379 -0.037248295 -0.039687661 -377.38363 0 434903 -377.38363 -377.38363 -0.0063448951 -0.017445512 0.00053123682 -0.0021204105 -377.38363 0 Loop time of 0.599912 on 1 procs for 515 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.177850026 -377.383627261 -377.383627261 Force two-norm initial, final = 2.1052 3.13992e-05 Force max component initial, final = 1.26268 2.23722e-05 Final line search alpha, max atom move = 1 2.23722e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5413 | 0.5413 | 0.5413 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011382 | 0.011382 | 0.011382 | 0.0 | 1.90 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.09 Other | | 0.04654 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434903 -377.31513 -377.31513 -452.36854 -838.56051 17.48278 -536.0279 -377.31513 0 435000 -377.5159 -377.5159 -36.040391 -23.727051 -58.331037 -26.063084 -377.5159 0 435100 -377.51635 -377.51635 2.014161 3.6773923 7.8692479 -5.5041571 -377.51635 0 435200 -377.51636 -377.51636 -0.6044686 -2.1677457 1.1530864 -0.79874647 -377.51636 0 435300 -377.51636 -377.51636 -0.0038946604 0.0021794572 0.0067809126 -0.020644351 -377.51636 0 435400 -377.51636 -377.51636 -0.00066899122 -0.0012467184 -4.6916812e-05 -0.00071333844 -377.51636 0 435500 -377.51636 -377.51636 -3.534579e-05 -3.1465635e-05 -2.9827757e-05 -4.4743976e-05 -377.51636 0 435600 -377.51636 -377.51636 -1.7534334e-07 -2.1445755e-06 3.2632111e-06 -1.6446657e-06 -377.51636 0 435700 -377.51636 -377.51636 -1.3813447e-08 -4.0979478e-08 -1.1448631e-08 1.0987767e-08 -377.51636 0 435731 -377.51636 -377.51636 2.0613956e-08 7.2353107e-09 2.9742054e-08 2.4864502e-08 -377.51636 0 Loop time of 0.96164 on 1 procs for 828 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 = -377.315127697 -377.516363552 -377.516363552 Force two-norm initial, final = 1.86864 5.08937e-11 Force max component initial, final = 1.07298 3.79543e-11 Final line search alpha, max atom move = 1 3.79543e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87653 | 0.87653 | 0.87653 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018088 | 0.018088 | 0.018088 | 0.0 | 1.88 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.10 Other | | 0.0659 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2697 ave 2697 max 2697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17798 ave 17798 max 17798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17798 Ave neighs/atom = 153.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435731 -377.3501 -377.3501 407.03224 199.30351 506.33485 515.45837 -377.3501 0 435800 -377.52266 -377.52266 186.40056 197.6881 158.62045 202.89311 -377.52266 0 435900 -377.52498 -377.52498 7.2161577 6.9186809 8.5991745 6.1306175 -377.52498 0 436000 -377.525 -377.525 0.029010468 -0.73743734 0.87462876 -0.050160013 -377.525 0 436100 -377.525 -377.525 -0.0045449529 -0.0023424779 -0.021944394 0.010652013 -377.525 0 436200 -377.525 -377.525 -0.0002640917 -0.0021423536 -0.00024185152 0.00159193 -377.525 0 436300 -377.525 -377.525 -0.00025786393 0.00064152485 -0.00039849112 -0.0010166255 -377.525 0 436360 -377.525 -377.525 -4.4307879e-05 -3.8618903e-05 -4.3127415e-05 -5.117732e-05 -377.525 0 Loop time of 0.740764 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.350101181 -377.524999438 -377.524999438 Force two-norm initial, final = 1.75957 1.16361e-07 Force max component initial, final = 0.665624 6.53332e-08 Final line search alpha, max atom move = 1 6.53332e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67461 | 0.67461 | 0.67461 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014025 | 0.014025 | 0.014025 | 0.0 | 1.89 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.10 Other | | 0.05128 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2734 ave 2734 max 2734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436360 -377.27954 -377.27954 405.99502 -192.217 531.92112 878.28094 -377.27954 0 436400 -377.43297 -377.43297 -86.883282 -105.4106 -30.087583 -125.15167 -377.43297 0 436500 -377.43511 -377.43511 5.6749902 8.0801064 5.5549775 3.3898867 -377.43511 0 436600 -377.43518 -377.43518 -0.48361788 -0.39957698 -1.4420745 0.39079783 -377.43518 0 436700 -377.43519 -377.43519 -0.15908373 0.52459264 -0.81149021 -0.19035362 -377.43519 0 436800 -377.43519 -377.43519 0.002965759 0.0026869413 0.0034180603 0.0027922756 -377.43519 0 436900 -377.43519 -377.43519 -2.2633429e-06 -1.8676318e-06 6.9533246e-07 -5.6177294e-06 -377.43519 0 437000 -377.43519 -377.43519 -3.4254021e-08 -9.2902246e-08 1.8581001e-08 -2.8440819e-08 -377.43519 0 437024 -377.43519 -377.43519 1.4450595e-08 1.274018e-08 5.0029009e-09 2.5608703e-08 -377.43519 0 Loop time of 0.771916 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.27953785 -377.435186408 -377.435186408 Force two-norm initial, final = 2.01643 3.99712e-11 Force max component initial, final = 1.12196 3.26626e-11 Final line search alpha, max atom move = 1 3.26626e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70149 | 0.70149 | 0.70149 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 1.93 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.10 Other | | 0.05465 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2741 ave 2741 max 2741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17854 ave 17854 max 17854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17854 Ave neighs/atom = 153.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437024 -377.13965 -377.13965 396.81016 -210.72915 402.80549 998.35415 -377.13965 0 437100 -377.27064 -377.27064 24.116425 20.119342 48.18713 4.0428023 -377.27064 0 437200 -377.27075 -377.27075 -0.5073391 -2.0188611 -1.7647242 2.261568 -377.27075 0 437300 -377.27075 -377.27075 -0.46715476 -0.099036787 -0.63550778 -0.6669197 -377.27075 0 437400 -377.27075 -377.27075 -0.0044521646 0.0057809672 -0.010089835 -0.0090476259 -377.27075 0 437500 -377.27075 -377.27075 -1.1437872e-06 1.2970119e-05 -8.5619419e-06 -7.8395387e-06 -377.27075 0 437600 -377.27075 -377.27075 1.451609e-08 5.980358e-08 1.9002242e-08 -3.5257551e-08 -377.27075 0 437654 -377.27075 -377.27075 -3.9182414e-09 -5.3644214e-09 -5.8894368e-09 -5.0086592e-10 -377.27075 0 Loop time of 0.754134 on 1 procs for 630 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 = -377.139651809 -377.27074672 -377.27074672 Force two-norm initial, final = 1.97544 1.12501e-11 Force max component initial, final = 1.2746 7.51966e-12 Final line search alpha, max atom move = 1 7.51966e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68529 | 0.68529 | 0.68529 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014305 | 0.014305 | 0.014305 | 0.0 | 1.90 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.10 Other | | 0.05368 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17896 ave 17896 max 17896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17896 Ave neighs/atom = 154.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437654 -376.9155 -376.9155 889.26065 955.42528 339.25014 1373.1065 -376.9155 0 437700 -377.06448 -377.06448 -234.82341 -405.32736 -172.06154 -127.08133 -377.06448 0 437800 -377.06694 -377.06694 8.6309971 9.2933935 -2.2454648 18.845063 -377.06694 0 437900 -377.06705 -377.06705 -0.70332491 -0.61041902 -0.31553164 -1.1840241 -377.06705 0 438000 -377.06705 -377.06705 -0.040330473 -0.010185305 -0.051306891 -0.059499223 -377.06705 0 438100 -377.06705 -377.06705 -5.0516676e-05 0.00085278584 -0.00070475913 -0.00029957675 -377.06705 0 438200 -377.06705 -377.06705 -3.177729e-06 -2.0175601e-06 -3.6992496e-06 -3.8163773e-06 -377.06705 0 438300 -377.06705 -377.06705 2.1170084e-09 2.0195922e-11 8.1185867e-09 -1.7877573e-09 -377.06705 0 438344 -377.06705 -377.06705 2.6672732e-08 2.1263383e-08 2.5195385e-08 3.355943e-08 -377.06705 0 Loop time of 0.935484 on 1 procs for 690 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 = -376.915499227 -377.067052304 -377.067052304 Force two-norm initial, final = 2.49647 6.01748e-11 Force max component initial, final = 1.75253 4.27241e-11 Final line search alpha, max atom move = 1 4.27241e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82308 | 0.82308 | 0.82308 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015644 | 0.015644 | 0.015644 | 0.0 | 1.67 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.09 Other | | 0.09571 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 154.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438344 -376.73221 -376.73221 892.55589 1316.2936 90.990546 1270.3835 -376.73221 0 438400 -376.86999 -376.86999 -21.651427 -115.71665 176.37551 -125.61313 -376.86999 0 438500 -376.87119 -376.87119 13.769073 41.064435 -3.0148841 3.257667 -376.87119 0 438600 -376.87123 -376.87123 -0.56880348 -2.2350379 2.2094629 -1.6808354 -376.87123 0 438700 -376.87123 -376.87123 0.40267146 0.43227066 0.23620072 0.53954301 -376.87123 0 438800 -376.87123 -376.87123 -0.0092539377 -0.0033338113 -0.020565424 -0.003862578 -376.87123 0 438900 -376.87123 -376.87123 -0.00073176732 -0.00044559363 -0.00032539708 -0.0014243112 -376.87123 0 439000 -376.87123 -376.87123 -2.7505816e-06 3.036574e-05 8.6870078e-05 -0.00012548756 -376.87123 0 439100 -376.87123 -376.87123 1.7678096e-07 7.8839251e-08 2.8521952e-07 1.662841e-07 -376.87123 0 439200 -376.87123 -376.87123 9.8284737e-09 7.0054277e-09 5.8889654e-09 1.6591028e-08 -376.87123 0 439250 -376.87123 -376.87123 5.5661948e-10 3.3199107e-09 -3.0821715e-09 1.4321192e-09 -376.87123 0 Loop time of 1.13539 on 1 procs for 906 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 = -376.732212513 -376.871232284 -376.871232284 Force two-norm initial, final = 2.59536 6.31371e-12 Force max component initial, final = 1.68147 4.24632e-12 Final line search alpha, max atom move = 1 4.24632e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0385 | 1.0385 | 1.0385 | 0.0 | 91.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020498 | 0.020498 | 0.020498 | 0.0 | 1.81 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.09 Other | | 0.07512 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17892 ave 17892 max 17892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17892 Ave neighs/atom = 154.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439250 -376.57959 -376.57959 566.44255 555.86087 -85.165943 1228.6327 -376.57959 0 439300 -376.72092 -376.72092 429.71111 111.30806 434.78888 743.0364 -376.72092 0 439400 -376.7509 -376.7509 2.8569792 11.864724 67.993041 -71.286827 -376.7509 0 439500 -376.76398 -376.76398 9.1239641 -7.3224108 -100.09494 134.78924 -376.76398 0 439600 -376.77248 -376.77248 -3.373888 -20.404857 -23.038787 33.321981 -376.77248 0 439700 -376.77262 -376.77262 -0.081370526 0.57716517 -0.59883974 -0.222437 -376.77262 0 439800 -376.77263 -376.77263 -0.04757656 0.62413234 -0.25369682 -0.5131652 -376.77263 0 439900 -376.77263 -376.77263 0.055716609 0.019596816 -0.10528301 0.25283602 -376.77263 0 440000 -376.77263 -376.77263 0.0081489048 0.0083773442 0.00016120388 0.015908166 -376.77263 0 440083 -376.77263 -376.77263 -0.0057460485 -0.0084952693 -0.0062079174 -0.0025349588 -376.77263 0 Loop time of 1.06521 on 1 procs for 833 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 = -376.579585295 -376.772625573 -376.772625573 Force two-norm initial, final = 2.08487 1.40934e-05 Force max component initial, final = 1.57196 1.08621e-05 Final line search alpha, max atom move = 1 1.08621e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88222 | 0.88222 | 0.88222 | 0.0 | 82.82 Neigh | 0.085797 | 0.085797 | 0.085797 | 0.0 | 8.05 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 1.91 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.09 Other | | 0.07568 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17638 ave 17638 max 17638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17638 Ave neighs/atom = 152.052 Neighbor list builds = 71 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440083 -376.79632 -376.79632 222.27092 -38.368046 37.358056 667.82275 -376.79632 0 440100 -376.89976 -376.89976 -94.274375 -106.75535 6.9068458 -182.97462 -376.89976 0 440200 -376.94522 -376.94522 2.087848 7.6703234 -7.0173389 5.6105596 -376.94522 0 440300 -376.94546 -376.94546 1.7655378 2.0921026 2.8220995 0.38241144 -376.94546 0 440400 -376.94546 -376.94546 0.6688173 -0.6810934 1.0513555 1.6361899 -376.94546 0 440500 -376.94546 -376.94546 -0.030454039 0.4224015 -1.5251098 1.0113461 -376.94546 0 440600 -376.94546 -376.94546 0.011169125 -0.06152418 -0.011207878 0.10623943 -376.94546 0 440700 -376.94546 -376.94546 0.068751691 0.062076051 0.091300951 0.052878071 -376.94546 0 440800 -376.94546 -376.94546 -0.00011820535 -0.00072123811 0.0020141047 -0.0016474827 -376.94546 0 440844 -376.94546 -376.94546 -1.1794883e-05 0.00029012578 -0.00014512202 -0.00018038841 -376.94546 0 Loop time of 0.899123 on 1 procs for 761 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.796322948 -376.945464533 -376.945464533 Force two-norm initial, final = 1.34386 9.78532e-07 Force max component initial, final = 0.856398 4.08149e-07 Final line search alpha, max atom move = 1 4.08149e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81676 | 0.81676 | 0.81676 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017697 | 0.017697 | 0.017697 | 0.0 | 1.97 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.10 Other | | 0.06363 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440844 -377.04416 -377.04416 105.2723 -618.66768 69.415011 865.06957 -377.04416 0 440900 -377.15013 -377.15013 80.828222 153.58599 14.474249 74.424431 -377.15013 0 441000 -377.15495 -377.15495 -15.036084 8.4343517 -36.898753 -16.643851 -377.15495 0 441100 -377.15534 -377.15534 -2.095064 1.2764928 -12.109642 4.5479575 -377.15534 0 441200 -377.15536 -377.15536 -1.8344517 -2.8210309 -2.7572861 0.074962027 -377.15536 0 441300 -377.15536 -377.15536 0.45539684 0.058619065 0.77866529 0.52890616 -377.15536 0 441400 -377.15536 -377.15536 0.095014072 -0.098465468 0.24523803 0.13826966 -377.15536 0 441500 -377.15536 -377.15536 0.11060073 0.089527987 0.086650939 0.15562326 -377.15536 0 441600 -377.15536 -377.15536 0.0027280772 -0.0010107908 0.013931237 -0.0047362147 -377.15536 0 441625 -377.15536 -377.15536 8.9345516e-05 -2.2902313e-05 9.1070382e-05 0.00019986848 -377.15536 0 Loop time of 0.910419 on 1 procs for 781 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 = -377.044155873 -377.155358402 -377.155358402 Force two-norm initial, final = 1.71712 9.35333e-07 Force max component initial, final = 1.11092 3.12533e-07 Final line search alpha, max atom move = 1 3.12533e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82435 | 0.82435 | 0.82435 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017811 | 0.017811 | 0.017811 | 0.0 | 1.96 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.10 Other | | 0.06719 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2743 ave 2743 max 2743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17766 ave 17766 max 17766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17766 Ave neighs/atom = 153.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441625 -377.26081 -377.26081 511.73375 391.48809 130.99371 1012.7194 -377.26081 0 441700 -377.38118 -377.38118 -40.773094 -96.377268 39.202607 -65.14462 -377.38118 0 441800 -377.38292 -377.38292 1.87764 8.6410366 0.58510603 -3.5932227 -377.38292 0 441900 -377.38303 -377.38303 -2.842566 3.5068244 -7.730842 -4.3036805 -377.38303 0 442000 -377.38304 -377.38304 1.4943011 1.5636389 -0.24266178 3.1619261 -377.38304 0 442100 -377.38304 -377.38304 0.053561785 0.074297859 0.063633926 0.02275357 -377.38304 0 442200 -377.38304 -377.38304 0.0058004725 0.0094169682 -0.0061576764 0.014142126 -377.38304 0 442300 -377.38304 -377.38304 0.0018110748 -0.00045106441 0.0047380408 0.001146248 -377.38304 0 442400 -377.38304 -377.38304 -1.7986436e-07 -8.6985854e-07 2.3711003e-06 -2.0408348e-06 -377.38304 0 442493 -377.38304 -377.38304 1.0428126e-08 1.6818071e-08 1.5705292e-08 -1.2389863e-09 -377.38304 0 Loop time of 1.01396 on 1 procs for 868 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 = -377.260813608 -377.383038467 -377.383038467 Force two-norm initial, final = 1.74919 3.65216e-11 Force max component initial, final = 1.29996 2.15775e-11 Final line search alpha, max atom move = 1 2.15775e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92102 | 0.92102 | 0.92102 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019657 | 0.019657 | 0.019657 | 0.0 | 1.94 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.09 Other | | 0.07217 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442493 -377.3895 -377.3895 -32.021971 -5.5570284 -28.180783 -62.328102 -377.3895 0 442500 -377.38954 -377.38954 4.4859633 3.3213187 -0.41554827 10.55212 -377.38954 0 442600 -377.38956 -377.38956 1.0501499 0.031523932 2.9533244 0.16560133 -377.38956 0 442700 -377.38956 -377.38956 0.1070415 0.18080138 0.11499292 0.0253302 -377.38956 0 442800 -377.38956 -377.38956 0.25849686 0.30905032 0.053381579 0.41305867 -377.38956 0 442900 -377.38956 -377.38956 -0.001997491 0.0032222539 -0.002076126 -0.0071386009 -377.38956 0 443000 -377.38956 -377.38956 -9.3105187e-06 -7.467981e-06 -5.6723532e-06 -1.4791222e-05 -377.38956 0 443012 -377.38956 -377.38956 -2.2274442e-06 -5.3378012e-06 -3.6947833e-07 -9.7505324e-07 -377.38956 0 Loop time of 0.612744 on 1 procs for 519 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 = -377.389498881 -377.389562749 -377.389562749 Force two-norm initial, final = 0.093624 9.62808e-09 Force max component initial, final = 0.0800674 6.85634e-09 Final line search alpha, max atom move = 1 6.85634e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55742 | 0.55742 | 0.55742 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011592 | 0.011592 | 0.011592 | 0.0 | 1.89 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.10 Other | | 0.04302 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443012 -377.42096 -377.42096 547.04049 248.64408 101.47732 1291.0001 -377.42096 0 443100 -377.56369 -377.56369 80.88681 32.07762 62.259621 148.32319 -377.56369 0 443200 -377.57073 -377.57073 56.195577 47.035378 112.53193 9.019422 -377.57073 0 443300 -377.57113 -377.57113 -19.549209 -14.821565 -27.378273 -16.447788 -377.57113 0 443400 -377.57115 -377.57115 -0.66689253 -0.79013086 0.74406223 -1.954609 -377.57115 0 443500 -377.57115 -377.57115 0.016422711 0.41574884 -0.43830668 0.071825979 -377.57115 0 443600 -377.57115 -377.57115 -0.12940471 -0.19449726 -0.12554885 -0.068168013 -377.57115 0 443700 -377.57115 -377.57115 0.031465223 0.075960295 0.044025265 -0.025589892 -377.57115 0 443800 -377.57115 -377.57115 -1.1519301e-05 -3.111599e-05 2.6151768e-05 -2.9593681e-05 -377.57115 0 443866 -377.57115 -377.57115 1.0035878e-06 -5.1015579e-07 1.0902864e-06 2.4306326e-06 -377.57115 0 Loop time of 1.02524 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 = -377.420960674 -377.571149951 -377.571149951 Force two-norm initial, final = 1.99898 3.51253e-09 Force max component initial, final = 1.65836 3.13503e-09 Final line search alpha, max atom move = 1 3.13503e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88779 | 0.88779 | 0.88779 | 0.0 | 86.59 Neigh | 0.04446 | 0.04446 | 0.04446 | 0.0 | 4.34 Comm | 0.021532 | 0.021532 | 0.021532 | 0.0 | 2.10 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.09 Other | | 0.07034 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2736 ave 2736 max 2736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 84 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443866 -377.48218 -377.48218 433.03505 -25.194887 -273.81737 1598.1174 -377.48218 0 443900 -377.62394 -377.62394 -43.963139 116.9126 -127.77525 -121.02677 -377.62394 0 444000 -377.63419 -377.63419 62.283339 67.242264 59.839289 59.768463 -377.63419 0 444100 -377.63459 -377.63459 4.3925301 -0.18834471 9.1734682 4.1924669 -377.63459 0 444200 -377.63461 -377.63461 2.6820506 3.114066 1.5430346 3.3890513 -377.63461 0 444300 -377.63461 -377.63461 0.00075199398 0.019475568 -0.08416658 0.066946994 -377.63461 0 444400 -377.63461 -377.63461 3.4149726e-05 3.3044681e-05 9.2020842e-05 -2.2616344e-05 -377.63461 0 444500 -377.63461 -377.63461 -7.7578445e-07 -4.0625353e-06 1.7190447e-06 1.6137235e-08 -377.63461 0 444600 -377.63461 -377.63461 2.5965313e-09 -1.3219809e-08 5.587989e-09 1.5421414e-08 -377.63461 0 444664 -377.63461 -377.63461 -1.7655562e-09 -5.0571691e-09 -4.7873976e-10 2.3924033e-10 -377.63461 0 Loop time of 0.952578 on 1 procs for 798 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.482179579 -377.634609611 -377.634609611 Force two-norm initial, final = 2.37703 6.98196e-12 Force max component initial, final = 2.05323 6.48926e-12 Final line search alpha, max atom move = 1 6.48926e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84501 | 0.84501 | 0.84501 | 0.0 | 88.71 Neigh | 0.017292 | 0.017292 | 0.017292 | 0.0 | 1.82 Comm | 0.018949 | 0.018949 | 0.018949 | 0.0 | 1.99 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.10 Other | | 0.07027 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17952 ave 17952 max 17952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17952 Ave neighs/atom = 154.759 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444664 -377.39381 -377.39381 581.02724 453.11679 -291.73332 1581.6983 -377.39381 0 444700 -377.54899 -377.54899 -121.09725 209.6332 -148.86432 -424.06062 -377.54899 0 444800 -377.55937 -377.55937 -12.338653 -28.554221 -12.289612 3.8278748 -377.55937 0 444900 -377.55989 -377.55989 5.1954377 9.7658762 21.233426 -15.412989 -377.55989 0 445000 -377.55993 -377.55993 0.53314687 4.5550748 -3.3495488 0.39391458 -377.55993 0 445100 -377.55993 -377.55993 -0.037089138 -0.021005599 0.19329449 -0.2835563 -377.55993 0 445200 -377.55993 -377.55993 0.3657454 0.25721588 0.48267065 0.35734966 -377.55993 0 445300 -377.55993 -377.55993 0.012487663 0.028750759 -0.022422168 0.031134397 -377.55993 0 445400 -377.55993 -377.55993 -0.00065533464 -0.00055315906 -0.00074784444 -0.00066500043 -377.55993 0 445500 -377.55993 -377.55993 1.8697959e-06 1.7339061e-06 1.844241e-06 2.0312406e-06 -377.55993 0 445511 -377.55993 -377.55993 2.6419887e-07 -6.0975538e-08 1.9374349e-07 6.5982867e-07 -377.55993 0 Loop time of 0.990877 on 1 procs for 847 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 = -377.393814577 -377.559934995 -377.559934995 Force two-norm initial, final = 2.47784 1.51963e-09 Force max component initial, final = 2.0332 8.47157e-10 Final line search alpha, max atom move = 1 8.47157e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89581 | 0.89581 | 0.89581 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019816 | 0.019816 | 0.019816 | 0.0 | 2.00 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.10 Other | | 0.07405 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17782 ave 17782 max 17782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17782 Ave neighs/atom = 153.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445511 -377.15114 -377.15114 435.48882 473.76696 -381.99461 1214.6941 -377.15114 0 445600 -377.40336 -377.40336 -549.87851 63.917552 -974.25816 -739.29493 -377.40336 0 445700 -377.586 -377.586 -436.18076 -490.96455 -637.4127 -180.16502 -377.586 0 445800 -377.60248 -377.60248 82.432149 -73.567772 236.84251 84.021706 -377.60248 0 445900 -377.60497 -377.60497 8.0779001 3.0469818 7.1604115 14.026307 -377.60497 0 446000 -377.605 -377.605 5.0581939 4.7598033 8.1833354 2.2314431 -377.605 0 446100 -377.605 -377.605 0.094876937 0.088041048 0.12753554 0.069054222 -377.605 0 446200 -377.605 -377.605 0.0010330282 0.0031201059 -0.00046051998 0.00043949854 -377.605 0 446286 -377.605 -377.605 2.8245401e-06 2.0722543e-06 3.5185857e-06 2.8827804e-06 -377.605 0 Loop time of 0.935126 on 1 procs for 775 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 = -377.151143659 -377.605002776 -377.605002776 Force two-norm initial, final = 2.17784 1.0079e-08 Force max component initial, final = 1.56352 4.49151e-09 Final line search alpha, max atom move = 1 4.49151e-09 Iterations, force evaluations = 775 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80889 | 0.80889 | 0.80889 | 0.0 | 86.50 Neigh | 0.042307 | 0.042307 | 0.042307 | 0.0 | 4.52 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 2.14 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.10 Other | | 0.06283 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2737 ave 2737 max 2737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 82 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446286 -377.35574 -377.35574 74.499058 -517.19924 -780.64105 1521.3375 -377.35574 0 446300 -377.54737 -377.54737 331.8924 484.8467 80.117227 430.71326 -377.54737 0 446400 -377.60684 -377.60684 -8.3172583 -11.65866 -1.6212499 -11.671865 -377.60684 0 446500 -377.60747 -377.60747 24.776893 21.777716 33.919797 18.633165 -377.60747 0 446600 -377.60748 -377.60748 -1.2723961 0.79106203 -1.7995844 -2.8086658 -377.60748 0 446700 -377.60749 -377.60749 -0.013930275 0.026482919 -0.016443136 -0.051830608 -377.60749 0 446800 -377.60749 -377.60749 -0.00064748952 -0.004888157 0.0018719791 0.0010737093 -377.60749 0 446900 -377.60749 -377.60749 -0.001275005 0.0014201467 -0.0025687365 -0.0026764251 -377.60749 0 447000 -377.60749 -377.60749 5.1242236e-05 2.8368334e-05 0.00010638039 1.8977981e-05 -377.60749 0 447100 -377.60749 -377.60749 -8.0066794e-07 -8.8076199e-07 -7.1464342e-07 -8.0659839e-07 -377.60749 0 447200 -377.60749 -377.60749 -2.4263921e-11 -3.2462605e-09 -6.7200373e-09 9.893506e-09 -377.60749 0 447215 -377.60749 -377.60749 2.4680795e-09 2.0843639e-09 3.1726209e-09 2.1472538e-09 -377.60749 0 Loop time of 1.07537 on 1 procs for 929 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 = -377.355741278 -377.607486366 -377.607486366 Force two-norm initial, final = 2.76229 6.29297e-12 Force max component initial, final = 1.94242 4.05309e-12 Final line search alpha, max atom move = 1 4.05309e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97351 | 0.97351 | 0.97351 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026365 | 0.026365 | 0.026365 | 0.0 | 2.45 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.10 Other | | 0.07422 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2714 ave 2714 max 2714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17904 ave 17904 max 17904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17904 Ave neighs/atom = 154.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447215 -377.23869 -377.23869 250.00231 -1150.492 -378.37006 2278.869 -377.23869 0 447300 -377.46436 -377.46436 -48.924452 22.501785 -148.34491 -20.930227 -377.46436 0 447400 -377.46498 -377.46498 -8.7614213 -17.652604 -22.68643 14.054771 -377.46498 0 447500 -377.46503 -377.46503 -2.057844 -2.8284165 -1.1512263 -2.1938893 -377.46503 0 447600 -377.46503 -377.46503 -0.022992486 -0.01499192 -0.0096655817 -0.044319957 -377.46503 0 447700 -377.46503 -377.46503 -2.7106693e-05 4.1712968e-05 -8.5923469e-05 -3.7109578e-05 -377.46503 0 447745 -377.46503 -377.46503 3.2317123e-05 2.6009377e-05 9.9763895e-05 -2.8821903e-05 -377.46503 0 Loop time of 0.606165 on 1 procs for 530 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 = -377.238690842 -377.465027516 -377.465027516 Force two-norm initial, final = 3.66458 1.38995e-07 Force max component initial, final = 2.90963 1.27488e-07 Final line search alpha, max atom move = 1 1.27488e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54505 | 0.54505 | 0.54505 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016141 | 0.016141 | 0.016141 | 0.0 | 2.66 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.10 Other | | 0.04427 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17878 ave 17878 max 17878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17878 Ave neighs/atom = 154.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447745 -376.96591 -376.96591 1221.3468 188.28357 419.34025 3056.4165 -376.96591 0 447800 -377.15197 -377.15197 -54.980072 -46.272452 -39.596339 -79.071425 -377.15197 0 447900 -377.1546 -377.1546 -10.927507 32.381639 -26.794921 -38.369239 -377.1546 0 448000 -377.15476 -377.15476 15.363829 5.4171361 -8.9533734 49.627723 -377.15476 0 448100 -377.15477 -377.15477 -0.10827363 -0.12555323 -0.0076713437 -0.19159631 -377.15477 0 448200 -377.15477 -377.15477 0.00091346106 0.00053663929 -0.0062598522 0.0084635961 -377.15477 0 448300 -377.15477 -377.15477 5.3423366e-06 7.3487117e-07 -9.2060766e-06 2.4498215e-05 -377.15477 0 448400 -377.15477 -377.15477 1.4653202e-06 4.8720815e-06 -1.0668714e-06 5.9075056e-07 -377.15477 0 448500 -377.15477 -377.15477 1.0974029e-08 1.5477027e-08 1.8829576e-09 1.5562101e-08 -377.15477 0 448519 -377.15477 -377.15477 1.1899268e-08 1.9494336e-08 -1.4217623e-09 1.7625231e-08 -377.15477 0 Loop time of 0.920229 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 = -376.965909826 -377.154774393 -377.154774393 Force two-norm initial, final = 4.26733 3.41267e-11 Force max component initial, final = 3.9046 2.49793e-11 Final line search alpha, max atom move = 1 2.49793e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83724 | 0.83724 | 0.83724 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0178 | 0.0178 | 0.0178 | 0.0 | 1.93 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.10 Other | | 0.06414 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17828 ave 17828 max 17828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17828 Ave neighs/atom = 153.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448519 -376.56183 -376.56183 1790.4908 903.16655 1110.8454 3357.4603 -376.56183 0 448600 -376.77911 -376.77911 -415.39146 -635.18071 -505.80778 -105.1859 -376.77911 0 448700 -376.78629 -376.78629 66.389416 54.598475 125.94068 18.629098 -376.78629 0 448800 -376.78704 -376.78704 -70.006036 -96.013201 2.7408254 -116.74573 -376.78704 0 448900 -376.78714 -376.78714 -2.7622928 -1.5754909 -2.9385651 -3.7728223 -376.78714 0 449000 -376.78714 -376.78714 0.0021009039 0.0010108986 0.018631714 -0.013339901 -376.78714 0 449100 -376.78714 -376.78714 -0.0016259715 -0.00048141363 0.0007497641 -0.0051462648 -376.78714 0 449200 -376.78714 -376.78714 -0.000560696 -0.00023833402 -0.00096034646 -0.00048340751 -376.78714 0 449300 -376.78714 -376.78714 1.6421229e-06 2.2145153e-06 1.6658874e-06 1.045966e-06 -376.78714 0 449302 -376.78714 -376.78714 7.4708334e-09 -9.0265455e-08 2.1399461e-08 9.1278494e-08 -376.78714 0 Loop time of 0.961514 on 1 procs for 783 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 = -376.561831235 -376.787142322 -376.787142322 Force two-norm initial, final = 4.92717 4.52784e-10 Force max component initial, final = 4.29858 1.45411e-10 Final line search alpha, max atom move = 1 1.45411e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83152 | 0.83152 | 0.83152 | 0.0 | 86.48 Neigh | 0.041587 | 0.041587 | 0.041587 | 0.0 | 4.33 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 2.06 Output | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 0.18 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.09 Other | | 0.06595 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2730 ave 2730 max 2730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17572 ave 17572 max 17572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17572 Ave neighs/atom = 151.483 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449302 -376.3145 -376.3145 1316.9578 686.31066 914.59742 2349.9652 -376.3145 0 449400 -376.46537 -376.46537 -89.966564 -136.96343 -27.395868 -105.5404 -376.46537 0 449500 -376.46665 -376.46665 23.496189 33.038298 10.399734 27.050534 -376.46665 0 449600 -376.46675 -376.46675 -0.55419446 -1.5013674 -1.0745616 0.91334563 -376.46675 0 449700 -376.46675 -376.46675 0.59713448 0.62935226 0.62931655 0.53273462 -376.46675 0 449800 -376.46675 -376.46675 -0.0054192445 0.021654669 0.016163044 -0.054075446 -376.46675 0 449811 -376.46675 -376.46675 0.033166283 0.033528028 0.029709605 0.036261215 -376.46675 0 Loop time of 0.602052 on 1 procs for 509 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 = -376.314501415 -376.466747141 -376.466747141 Force two-norm initial, final = 3.61176 7.47744e-05 Force max component initial, final = 3.02373 4.67495e-05 Final line search alpha, max atom move = 1 4.67495e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54529 | 0.54529 | 0.54529 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01265 | 0.01265 | 0.01265 | 0.0 | 2.10 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.10 Other | | 0.0434 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449811 -376.07382 -376.07382 1177.9021 1429.5772 757.3222 1346.8069 -376.07382 0 449900 -376.17208 -376.17208 -105.79697 -95.439499 -143.40882 -78.542602 -376.17208 0 450000 -376.17396 -376.17396 -74.246672 -29.459582 -81.242008 -112.03843 -376.17396 0 450100 -376.17408 -376.17408 -2.893293 -5.9482183 2.0918297 -4.8234906 -376.17408 0 450200 -376.17409 -376.17409 0.037117578 0.096310894 0.44522172 -0.43017988 -376.17409 0 450300 -376.17409 -376.17409 0.016922054 0.019404391 0.014417399 0.01694437 -376.17409 0 450400 -376.17409 -376.17409 0.00011073242 0.00029178188 2.9375973e-05 1.1039395e-05 -376.17409 0 450500 -376.17409 -376.17409 4.1000828e-05 2.8974138e-05 2.7814904e-05 6.6213442e-05 -376.17409 0 450533 -376.17409 -376.17409 -1.8617109e-05 -1.5680267e-05 -2.8404912e-05 -1.1766147e-05 -376.17409 0 Loop time of 0.838663 on 1 procs for 722 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 = -376.073823118 -376.174091935 -376.174091935 Force two-norm initial, final = 2.90667 4.51446e-08 Force max component initial, final = 1.84535 3.67445e-08 Final line search alpha, max atom move = 1 3.67445e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75326 | 0.75326 | 0.75326 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016241 | 0.016241 | 0.016241 | 0.0 | 1.94 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.10 Other | | 0.06817 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450533 -375.7174 -375.7174 1341.0086 2897.1639 692.62701 433.23495 -375.7174 0 450600 -375.81999 -375.81999 -78.37535 -56.661018 -246.74046 68.275423 -375.81999 0 450700 -375.8213 -375.8213 4.5128688 -8.116942 31.534699 -9.8791508 -375.8213 0 450800 -375.82133 -375.82133 2.1576124 0.2004682 1.8162015 4.4561674 -375.82133 0 450900 -375.82133 -375.82133 0.0083419686 0.059737677 -0.073053795 0.038342024 -375.82133 0 451000 -375.82133 -375.82133 0.00019664428 0.0017404651 -0.0042164788 0.0030659465 -375.82133 0 451002 -375.82133 -375.82133 -0.0013758736 -0.0013952532 -0.001382868 -0.0013494994 -375.82133 0 Loop time of 0.53943 on 1 procs for 469 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 = -375.717401844 -375.821334272 -375.821334272 Force two-norm initial, final = 3.99885 3.36218e-06 Force max component initial, final = 3.74887 1.80127e-06 Final line search alpha, max atom move = 1 1.80127e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48942 | 0.48942 | 0.48942 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0105 | 0.0105 | 0.0105 | 0.0 | 1.95 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.10 Other | | 0.03883 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17702 ave 17702 max 17702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17702 Ave neighs/atom = 152.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451002 -375.22924 -375.22924 1858.0203 4619.1716 722.56335 232.32602 -375.22924 0 451100 -375.61954 -375.61954 -109.6734 -20.649279 -232.00057 -76.370351 -375.61954 0 451200 -375.6313 -375.6313 -73.510742 1.1621584 -104.08071 -117.61367 -375.6313 0 451300 -375.63256 -375.63256 -1.0008518 0.0015263268 -0.10648339 -2.8975983 -375.63256 0 451400 -375.63259 -375.63259 -0.14335026 0.22764268 -1.6045117 0.94681822 -375.63259 0 451500 -375.63259 -375.63259 0.021046893 0.053787438 0.17842347 -0.16907023 -375.63259 0 451600 -375.63259 -375.63259 0.0092164758 0.0087091433 0.00710994 0.011830344 -375.63259 0 451700 -375.63259 -375.63259 0.00024679858 0.0019527385 0.00036968179 -0.0015820245 -375.63259 0 451800 -375.63259 -375.63259 -1.4258522e-07 -3.1618565e-07 -1.1602846e-07 4.4584479e-09 -375.63259 0 451848 -375.63259 -375.63259 -6.8830763e-09 -5.0849967e-09 -9.0247069e-09 -6.5395253e-09 -375.63259 0 Loop time of 1.03214 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 = -375.229238859 -375.632591801 -375.632591801 Force two-norm initial, final = 6.16447 1.99521e-11 Force max component initial, final = 5.98867 1.16975e-11 Final line search alpha, max atom move = 1 1.16975e-11 Iterations, force evaluations = 846 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90167 | 0.90167 | 0.90167 | 0.0 | 87.36 Neigh | 0.036908 | 0.036908 | 0.036908 | 0.0 | 3.58 Comm | 0.021601 | 0.021601 | 0.021601 | 0.0 | 2.09 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.09 Other | | 0.07082 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17888 ave 17888 max 17888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17888 Ave neighs/atom = 154.207 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451848 -375.20606 -375.20606 1059.9522 3395.6454 262.61633 -478.4051 -375.20606 0 451900 -375.48815 -375.48815 -30.110465 -46.319511 12.511977 -56.52386 -375.48815 0 452000 -375.49242 -375.49242 41.489487 50.351051 57.429166 16.688243 -375.49242 0 452100 -375.49248 -375.49248 -0.25956335 0.57772051 -0.055996876 -1.3004137 -375.49248 0 452200 -375.49249 -375.49249 0.29188123 0.36186081 0.31072796 0.20305492 -375.49249 0 452300 -375.49249 -375.49249 -0.019268632 -0.014181719 -0.02144164 -0.022182536 -375.49249 0 452400 -375.49249 -375.49249 -7.4570644e-05 0.00020507497 -0.00023508558 -0.00019370133 -375.49249 0 452491 -375.49249 -375.49249 5.9230897e-08 4.7986639e-07 2.1944906e-06 -2.4966643e-06 -375.49249 0 Loop time of 0.737045 on 1 procs for 643 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.206055115 -375.4924882 -375.4924882 Force two-norm initial, final = 4.68782 4.66048e-09 Force max component initial, final = 4.39983 3.23667e-09 Final line search alpha, max atom move = 1 3.23667e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66769 | 0.66769 | 0.66769 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017693 | 0.017693 | 0.017693 | 0.0 | 2.40 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.10 Other | | 0.05082 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452491 -375.2117 -375.2117 341.63326 1639.7459 -381.71852 -233.12758 -375.2117 0 452500 -375.39336 -375.39336 786.38331 1200.6018 -1624.9772 2783.5253 -375.39336 0 452600 -375.50774 -375.50774 77.242362 64.993573 84.834437 81.899076 -375.50774 0 452700 -375.51133 -375.51133 -45.300857 -42.990428 -18.753517 -74.158626 -375.51133 0 452800 -375.51179 -375.51179 -5.4517822 -3.3682507 -3.4819927 -9.5051031 -375.51179 0 452900 -375.5118 -375.5118 -1.6401648 0.71740035 -3.9417607 -1.696134 -375.5118 0 453000 -375.5118 -375.5118 -0.095585519 -0.31401254 0.11601055 -0.088754572 -375.5118 0 453100 -375.5118 -375.5118 9.4017026e-07 0.43948212 -0.16867124 -0.27080806 -375.5118 0 453200 -375.5118 -375.5118 -0.0050715024 -0.0055532817 -0.0054788459 -0.0041823797 -375.5118 0 453236 -375.5118 -375.5118 -0.00015952035 -0.00062319751 0.0014890275 -0.001344391 -375.5118 0 Loop time of 0.899261 on 1 procs for 745 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 = -375.211699459 -375.511800804 -375.511800804 Force two-norm initial, final = 2.80605 3.3122e-06 Force max component initial, final = 2.12873 1.9375e-06 Final line search alpha, max atom move = 1 1.9375e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78612 | 0.78612 | 0.78612 | 0.0 | 87.42 Neigh | 0.032151 | 0.032151 | 0.032151 | 0.0 | 3.58 Comm | 0.018267 | 0.018267 | 0.018267 | 0.0 | 2.03 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.10 Other | | 0.06165 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 60 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453236 -375.46305 -375.46305 -375.49977 -475.80845 -331.04084 -319.65 -375.46305 0 453300 -375.63701 -375.63701 -17.339019 -6.7342709 -11.951952 -33.330834 -375.63701 0 453400 -375.64038 -375.64038 -38.127179 -44.661899 -16.294397 -53.42524 -375.64038 0 453500 -375.64048 -375.64048 -6.5972132 -6.640097 -14.734948 1.5834055 -375.64048 0 453600 -375.64049 -375.64049 -0.28579156 -0.33674527 -0.14001528 -0.38061414 -375.64049 0 453694 -375.64049 -375.64049 -0.0014323715 0.00096143003 -0.0050766952 -0.00018184927 -375.64049 0 Loop time of 0.519457 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.463053419 -375.640488882 -375.640488882 Force two-norm initial, final = 1.67574 2.813e-05 Force max component initial, final = 0.879539 9.84372e-06 Final line search alpha, max atom move = 1 9.84372e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46554 | 0.46554 | 0.46554 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099523 | 0.0099523 | 0.0099523 | 0.0 | 1.92 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.11 Other | | 0.04329 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2700 ave 2700 max 2700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17602 ave 17602 max 17602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17602 Ave neighs/atom = 151.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453694 -375.5564 -375.5564 -357.97717 -1037.4778 -192.17339 155.71969 -375.5564 0 453700 -375.63642 -375.63642 -934.4454 -620.57614 -1205.1354 -977.6247 -375.63642 0 453800 -375.7028 -375.7028 -82.337386 -101.11515 -109.94241 -35.954595 -375.7028 0 453900 -375.70436 -375.70436 -5.0787542 -3.0038468 -9.6428959 -2.5895198 -375.70436 0 454000 -375.70463 -375.70463 -5.4227613 -8.7124416 -4.7591306 -2.7967117 -375.70463 0 454100 -375.70464 -375.70464 -0.50963476 -1.2035157 -0.15327993 -0.17210861 -375.70464 0 454200 -375.70464 -375.70464 -0.0018591361 0.0038759898 -0.006107874 -0.0033455242 -375.70464 0 454211 -375.70464 -375.70464 0.0009822544 0.001689295 0.0021817268 -0.00092425862 -375.70464 0 Loop time of 0.603375 on 1 procs for 517 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 = -375.556402276 -375.704639677 -375.704639677 Force two-norm initial, final = 1.88627 6.82981e-06 Force max component initial, final = 1.3511 2.83899e-06 Final line search alpha, max atom move = 1 2.83899e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54787 | 0.54787 | 0.54787 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011725 | 0.011725 | 0.011725 | 0.0 | 1.94 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.04308 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17572 ave 17572 max 17572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17572 Ave neighs/atom = 151.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454211 -375.56001 -375.56001 272.17954 -228.61211 -222.86063 1268.0114 -375.56001 0 454300 -375.68955 -375.68955 46.754247 4.2924593 49.227948 86.742335 -375.68955 0 454400 -375.68997 -375.68997 -5.8984527 -5.920018 -40.251506 28.476166 -375.68997 0 454500 -375.69001 -375.69001 -0.59975316 0.82364253 -3.0277908 0.40488877 -375.69001 0 454600 -375.69001 -375.69001 0.094496381 0.075347131 0.11470297 0.093439043 -375.69001 0 454700 -375.69001 -375.69001 0.01858519 0.014230911 0.023905227 0.017619432 -375.69001 0 454742 -375.69001 -375.69001 0.0043789485 0.00060427374 -0.01050575 0.023038322 -375.69001 0 Loop time of 0.626217 on 1 procs for 531 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.560007223 -375.690007763 -375.690007763 Force two-norm initial, final = 2.09603 3.45865e-05 Force max component initial, final = 1.65153 2.99789e-05 Final line search alpha, max atom move = 1 2.99789e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56051 | 0.56051 | 0.56051 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011927 | 0.011927 | 0.011927 | 0.0 | 1.90 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.05309 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2686 ave 2686 max 2686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17550 ave 17550 max 17550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17550 Ave neighs/atom = 151.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454742 -375.45191 -375.45191 419.19921 -367.3964 -256.42298 1881.417 -375.45191 0 454800 -375.56923 -375.56923 160.52077 110.13898 185.23486 186.18848 -375.56923 0 454900 -375.5714 -375.5714 -2.6407671 -1.0163609 -0.078856474 -6.8270839 -375.5714 0 455000 -375.57153 -375.57153 7.6151955 5.122596 9.5326904 8.1903001 -375.57153 0 455100 -375.57155 -375.57155 -0.12895019 -1.0179 0.9570365 -0.3259871 -375.57155 0 455200 -375.57156 -375.57156 -1.5410302 -1.7365269 -1.800573 -1.0859908 -375.57156 0 455300 -375.57156 -375.57156 0.15048098 0.34393009 0.10142831 0.0060845547 -375.57156 0 455400 -375.57156 -375.57156 0.06926939 0.1015328 0.14707715 -0.040801772 -375.57156 0 455444 -375.57156 -375.57156 0.039023083 0.04519271 0.046992328 0.02488421 -375.57156 0 Loop time of 0.813246 on 1 procs for 702 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 = -375.451908886 -375.571555676 -375.571555676 Force two-norm initial, final = 2.77708 0.000119286 Force max component initial, final = 2.4517 6.11736e-05 Final line search alpha, max atom move = 1 6.11736e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73803 | 0.73803 | 0.73803 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015436 | 0.015436 | 0.015436 | 0.0 | 1.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.10 Other | | 0.05884 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17576 ave 17576 max 17576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17576 Ave neighs/atom = 151.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455444 -375.28496 -375.28496 823.29756 256.13489 11.05823 2202.6996 -375.28496 0 455500 -375.40155 -375.40155 6.5636446 -119.49045 202.8772 -63.69581 -375.40155 0 455600 -375.8415 -375.8415 3.429576 27.874933 55.649759 -73.235965 -375.8415 0 455700 -375.90884 -375.90884 -312.01921 -266.24159 -303.7446 -366.07145 -375.90884 0 455800 -375.91256 -375.91256 -53.782958 -41.458727 -42.24528 -77.644867 -375.91256 0 455900 -375.91321 -375.91321 -13.634342 -47.32493 4.9443849 1.4775185 -375.91321 0 456000 -375.91324 -375.91324 -0.87867913 -0.88317266 -0.038051535 -1.7148132 -375.91324 0 456100 -375.91324 -375.91324 -0.084741245 -0.067735638 -0.13947927 -0.047008824 -375.91324 0 456200 -375.91324 -375.91324 0.00034015487 -0.00019615187 0.0036459381 -0.0024293216 -375.91324 0 456300 -375.91324 -375.91324 1.1177072e-06 8.3272106e-07 -8.2498649e-06 1.0770265e-05 -375.91324 0 456365 -375.91324 -375.91324 7.4880848e-06 7.0272867e-06 8.1262804e-06 7.3106872e-06 -375.91324 0 Loop time of 1.11848 on 1 procs for 921 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 = -375.284964846 -375.91324459 -375.91324459 Force two-norm initial, final = 3.12039 1.68333e-08 Force max component initial, final = 2.86854 1.04788e-08 Final line search alpha, max atom move = 1 1.04788e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96396 | 0.96396 | 0.96396 | 0.0 | 86.18 Neigh | 0.053213 | 0.053213 | 0.053213 | 0.0 | 4.76 Comm | 0.023293 | 0.023293 | 0.023293 | 0.0 | 2.08 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.09 Other | | 0.07682 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2634 ave 2634 max 2634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17402 ave 17402 max 17402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17402 Ave neighs/atom = 150.017 Neighbor list builds = 99 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456365 -375.84255 -375.84255 717.64102 1063.4346 208.07768 881.41076 -375.84255 0 456400 -376.0097 -376.0097 681.48113 1248.6745 498.39292 297.37596 -376.0097 0 456500 -376.02315 -376.02315 44.034255 49.119419 96.25088 -13.267534 -376.02315 0 456600 -376.02349 -376.02349 4.9976408 2.1368445 15.381216 -2.5251384 -376.02349 0 456700 -376.02353 -376.02353 -1.5353159 -1.3540556 -1.987328 -1.2645643 -376.02353 0 456800 -376.02353 -376.02353 -0.18250664 -0.21599807 -0.15581095 -0.1757109 -376.02353 0 456900 -376.02353 -376.02353 0.0017416241 0.00072032244 0.0015543188 0.002950231 -376.02353 0 457000 -376.02353 -376.02353 -6.2485464e-05 -0.00015985965 -3.1197028e-05 3.6002845e-06 -376.02353 0 457014 -376.02353 -376.02353 -1.7629228e-06 7.5646876e-06 4.5357705e-06 -1.7389226e-05 -376.02353 0 Loop time of 0.750767 on 1 procs for 649 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 = -375.842549098 -376.023532581 -376.023532581 Force two-norm initial, final = 2.38359 3.18179e-08 Force max component initial, final = 1.37013 2.2414e-08 Final line search alpha, max atom move = 1 2.2414e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6824 | 0.6824 | 0.6824 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014468 | 0.014468 | 0.014468 | 0.0 | 1.93 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.10 Other | | 0.05301 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457014 -375.91253 -375.91253 776.05023 881.31742 341.75539 1105.0779 -375.91253 0 457100 -376.12312 -376.12312 34.25748 7.8042603 15.382414 79.585765 -376.12312 0 457200 -376.12729 -376.12729 -77.4071 -66.32431 -42.187179 -123.70981 -376.12729 0 457300 -376.12736 -376.12736 1.6177914 6.8441352 -3.4618939 1.4711328 -376.12736 0 457400 -376.12736 -376.12736 -0.032356656 0.25328875 0.24872763 -0.59908634 -376.12736 0 457500 -376.12736 -376.12736 0.0031265671 -0.0066490282 0.0022246957 0.013804034 -376.12736 0 457600 -376.12736 -376.12736 0.0092167641 0.011487031 0.0035543022 0.012608959 -376.12736 0 457700 -376.12736 -376.12736 0.0016703818 0.0017113443 0.0014714393 0.0018283618 -376.12736 0 457705 -376.12736 -376.12736 -0.00029796702 0.00035901553 0.00085387633 -0.0021067929 -376.12736 0 Loop time of 0.788168 on 1 procs for 691 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 = -375.912532448 -376.127358978 -376.127358978 Force two-norm initial, final = 2.46343 3.39923e-06 Force max component initial, final = 1.42345 2.71079e-06 Final line search alpha, max atom move = 1 2.71079e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7172 | 0.7172 | 0.7172 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015639 | 0.015639 | 0.015639 | 0.0 | 1.98 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.10 Other | | 0.05442 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457705 -376.04368 -376.04368 927.19643 408.37873 667.4247 1705.7858 -376.04368 0 457800 -376.23595 -376.23595 13.994218 -9.2341177 -94.240973 145.45774 -376.23595 0 457900 -376.2976 -376.2976 -489.40936 -196.58039 -1121.0925 -150.55519 -376.2976 0 458000 -376.3966 -376.3966 -109.72868 -400.48829 -58.346549 129.64881 -376.3966 0 458100 -376.40246 -376.40246 9.9509979 12.043627 -40.213028 58.022395 -376.40246 0 458200 -376.40298 -376.40298 -10.216804 25.422161 -48.751886 -7.3206873 -376.40298 0 458300 -376.40308 -376.40308 -1.3315856 -1.099128 -2.7059162 -0.18971248 -376.40308 0 458400 -376.40308 -376.40308 1.7365221 1.4790421 1.7713024 1.9592219 -376.40308 0 458500 -376.40308 -376.40308 1.0323267 0.61000693 0.92254548 1.5644278 -376.40308 0 458600 -376.40308 -376.40308 0.22654831 0.14698451 0.22824373 0.30441668 -376.40308 0 458700 -376.40308 -376.40308 0.036772548 0.022345375 0.059154421 0.028817848 -376.40308 0 458729 -376.40308 -376.40308 -0.0024213937 -0.0089119708 -0.02038223 0.02203002 -376.40308 0 Loop time of 1.2764 on 1 procs for 1024 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 = -376.043682942 -376.403080081 -376.403080081 Force two-norm initial, final = 2.77594 4.84426e-05 Force max component initial, final = 2.19599 2.82634e-05 Final line search alpha, max atom move = 1 2.82634e-05 Iterations, force evaluations = 1024 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0988 | 1.0988 | 1.0988 | 0.0 | 86.08 Neigh | 0.058918 | 0.058918 | 0.058918 | 0.0 | 4.62 Comm | 0.027019 | 0.027019 | 0.027019 | 0.0 | 2.12 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.09 Other | | 0.09026 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 Neighbor list builds = 108 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458729 -376.29461 -376.29461 821.2182 227.67301 992.81515 1243.1664 -376.29461 0 458800 -376.42401 -376.42401 -34.858912 16.195448 -71.729026 -49.043159 -376.42401 0 458900 -376.42458 -376.42458 -6.5874071 -3.7034183 -3.3313931 -12.72741 -376.42458 0 459000 -376.42462 -376.42462 0.35549958 0.42157286 0.38904365 0.25588222 -376.42462 0 459100 -376.42462 -376.42462 0.098360935 0.087296785 0.13159217 0.076193846 -376.42462 0 459200 -376.42462 -376.42462 -4.3171308e-05 -5.8351842e-05 -6.8181265e-05 -2.980817e-06 -376.42462 0 459300 -376.42462 -376.42462 2.1617593e-07 9.7291481e-08 6.1632854e-07 -6.5092227e-08 -376.42462 0 459313 -376.42462 -376.42462 -7.0453234e-07 -1.5524319e-06 2.1044591e-07 -7.7161107e-07 -376.42462 0 Loop time of 0.68335 on 1 procs for 584 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 = -376.294606171 -376.424620577 -376.424620577 Force two-norm initial, final = 2.36383 2.29036e-09 Force max component initial, final = 1.60126 2.00359e-09 Final line search alpha, max atom move = 1 2.00359e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61734 | 0.61734 | 0.61734 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016627 | 0.016627 | 0.016627 | 0.0 | 2.43 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.10 Other | | 0.04862 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2717 ave 2717 max 2717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459313 -376.1329 -376.1329 1360.2185 866.80112 1674.3361 1539.5184 -376.1329 0 459400 -376.31422 -376.31422 64.639451 -45.198325 47.303381 191.8133 -376.31422 0 459500 -376.31917 -376.31917 28.056585 39.558132 30.19576 14.415863 -376.31917 0 459600 -376.31947 -376.31947 10.012749 27.925223 2.9961794 -0.88315413 -376.31947 0 459700 -376.31952 -376.31952 0.89203242 1.9504684 0.061906548 0.66372234 -376.31952 0 459800 -376.31952 -376.31952 0.074448075 -0.15522414 0.27097419 0.10759418 -376.31952 0 459900 -376.31952 -376.31952 0.23211302 0.28174551 0.056108335 0.35848522 -376.31952 0 460000 -376.31952 -376.31952 0.15165766 0.2152532 0.24141984 -0.0017000456 -376.31952 0 460100 -376.31952 -376.31952 0.00022856297 0.00022155033 0.00027746544 0.00018667314 -376.31952 0 460181 -376.31952 -376.31952 -3.1465588e-06 -2.7131691e-06 -2.6956013e-06 -4.0309059e-06 -376.31952 0 Loop time of 1.032 on 1 procs for 868 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 = -376.132897934 -376.319524545 -376.319524545 Force two-norm initial, final = 3.34281 3.47739e-08 Force max component initial, final = 2.15671 1.01937e-08 Final line search alpha, max atom move = 1 1.01937e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92188 | 0.92188 | 0.92188 | 0.0 | 89.33 Neigh | 0.016567 | 0.016567 | 0.016567 | 0.0 | 1.61 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 1.96 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.10 Other | | 0.07206 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17498 ave 17498 max 17498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17498 Ave neighs/atom = 150.845 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460181 -376.07103 -376.07103 1480.1972 977.19941 1882.4667 1580.9255 -376.07103 0 460200 -376.2532 -376.2532 406.00474 -85.247563 138.23831 1165.0235 -376.2532 0 460300 -376.29282 -376.29282 -2140.0389 -958.1788 -3347.9848 -2113.953 -376.29282 0 460400 -376.43589 -376.43589 -34.679674 29.927547 28.485557 -162.45213 -376.43589 0 460500 -376.49199 -376.49199 275.93073 924.53827 -512.54361 415.79752 -376.49199 0 460600 -376.5097 -376.5097 0.93964952 7.2214028 -18.916247 14.513793 -376.5097 0 460700 -376.50995 -376.50995 -5.9299375 -3.4861937 -18.134743 3.8311245 -376.50995 0 460800 -376.50995 -376.50995 0.78713287 -0.22431642 1.2320096 1.3537054 -376.50995 0 460900 -376.50995 -376.50995 0.047464989 0.044237421 0.051736915 0.046420632 -376.50995 0 461000 -376.50995 -376.50995 -1.0960562e-06 -9.961376e-06 6.8814271e-06 -2.082198e-07 -376.50995 0 461100 -376.50995 -376.50995 -3.8996689e-08 -1.712156e-07 1.0578168e-07 -5.1556148e-08 -376.50995 0 461200 -376.50995 -376.50995 3.5877689e-08 3.2752099e-08 1.6300891e-08 5.8580077e-08 -376.50995 0 461222 -376.50995 -376.50995 -1.7836724e-08 -1.1457334e-08 -3.4274774e-08 -7.7780642e-09 -376.50995 0 Loop time of 1.27729 on 1 procs for 1041 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 = -376.071027278 -376.509949641 -376.509949641 Force two-norm initial, final = 3.61511 4.77882e-11 Force max component initial, final = 2.42539 4.39373e-11 Final line search alpha, max atom move = 1 4.39373e-11 Iterations, force evaluations = 1041 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 86.67 Neigh | 0.052839 | 0.052839 | 0.052839 | 0.0 | 4.14 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 2.05 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.09 Other | | 0.08984 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2731 ave 2731 max 2731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17982 ave 17982 max 17982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17982 Ave neighs/atom = 155.017 Neighbor list builds = 99 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461222 -376.63499 -376.63499 -220.36291 344.03915 30.094164 -1035.222 -376.63499 0 461300 -376.72868 -376.72868 -102.48653 -151.03366 -156.93254 0.50659969 -376.72868 0 461400 -376.7301 -376.7301 -4.6009632 -7.6923429 2.8395585 -8.9501053 -376.7301 0 461500 -376.73051 -376.73051 -0.98794876 -0.604036 -2.1049329 -0.25487735 -376.73051 0 461600 -376.73052 -376.73052 0.067874442 0.045139659 0.19469162 -0.036207956 -376.73052 0 461700 -376.73052 -376.73052 -0.063400456 -0.06010206 -0.07754783 -0.052551477 -376.73052 0 461777 -376.73052 -376.73052 0.027245942 0.026805001 0.030305353 0.024627472 -376.73052 0 Loop time of 0.639145 on 1 procs for 555 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.634993025 -376.730516101 -376.730516101 Force two-norm initial, final = 1.67458 6.3237e-05 Force max component initial, final = 1.32743 3.87173e-05 Final line search alpha, max atom move = 1 3.87173e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58087 | 0.58087 | 0.58087 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012345 | 0.012345 | 0.012345 | 0.0 | 1.93 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.04518 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17806 ave 17806 max 17806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17806 Ave neighs/atom = 153.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461777 -376.95384 -376.95384 109.84112 1718.1569 169.06333 -1557.6968 -376.95384 0 461800 -377.02253 -377.02253 476.74811 652.84666 114.85178 662.5459 -377.02253 0 461900 -377.03208 -377.03208 -50.861684 -151.69621 -36.735113 35.846276 -377.03208 0 462000 -377.03272 -377.03272 0.77643666 1.5581337 0.98383027 -0.21265399 -377.03272 0 462100 -377.03273 -377.03273 0.45370842 -0.83033711 0.96284004 1.2286223 -377.03273 0 462200 -377.03273 -377.03273 0.12517379 0.10017051 0.1639849 0.11136596 -377.03273 0 462299 -377.03273 -377.03273 -0.00050273605 -0.0016625991 0.0019163232 -0.0017619323 -377.03273 0 Loop time of 0.632556 on 1 procs for 522 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 = -376.953837325 -377.032728252 -377.032728252 Force two-norm initial, final = 3.13231 4.00704e-06 Force max component initial, final = 2.1969 2.44687e-06 Final line search alpha, max atom move = 1 2.44687e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55785 | 0.55785 | 0.55785 | 0.0 | 88.19 Neigh | 0.017541 | 0.017541 | 0.017541 | 0.0 | 2.77 Comm | 0.01244 | 0.01244 | 0.01244 | 0.0 | 1.97 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.10 Other | | 0.04399 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2700 ave 2700 max 2700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18038 ave 18038 max 18038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18038 Ave neighs/atom = 155.5 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462299 -377.0918 -377.0918 276.78453 3146.3128 134.82516 -2450.7844 -377.0918 0 462300 -377.11849 -377.11849 -952.23569 -832.76212 -1257.4128 -766.53217 -377.11849 0 462400 -377.24945 -377.24945 -42.252383 -3.6364805 -85.13201 -37.988659 -377.24945 0 462500 -377.25083 -377.25083 -10.779479 -17.637069 -7.339421 -7.3619461 -377.25083 0 462600 -377.25086 -377.25086 -1.7794366 1.0693434 -0.32428233 -6.0833707 -377.25086 0 462700 -377.25086 -377.25086 -0.19700352 -0.17486586 -0.54432571 0.12818101 -377.25086 0 462800 -377.25086 -377.25086 0.00055629638 0.011214497 -0.024073275 0.014527667 -377.25086 0 462900 -377.25086 -377.25086 -3.0730976e-05 -2.936349e-06 0.00010448932 -0.0001937459 -377.25086 0 462909 -377.25086 -377.25086 8.9084496e-05 0.00011578868 0.00013077149 2.0693321e-05 -377.25086 0 Loop time of 0.746705 on 1 procs for 610 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 = -377.091797836 -377.250861468 -377.250861468 Force two-norm initial, final = 5.22964 2.63596e-07 Force max component initial, final = 4.01943 1.66776e-07 Final line search alpha, max atom move = 1 1.66776e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66718 | 0.66718 | 0.66718 | 0.0 | 89.35 Neigh | 0.014994 | 0.014994 | 0.014994 | 0.0 | 2.01 Comm | 0.014268 | 0.014268 | 0.014268 | 0.0 | 1.91 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.11 Other | | 0.04931 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17846 ave 17846 max 17846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17846 Ave neighs/atom = 153.845 Neighbor list builds = 28 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462909 -377.05647 -377.05647 1078.1206 4579.1513 286.05175 -1630.8412 -377.05647 0 463000 -377.74133 -377.74133 -157.40647 -92.032005 -240.62209 -139.56531 -377.74133 0 463100 -377.76682 -377.76682 19.602054 20.290658 28.154679 10.360825 -377.76682 0 463200 -377.76766 -377.76766 -19.12678 -9.1267262 -32.468056 -15.785559 -377.76766 0 463300 -377.76768 -377.76768 -6.1368523 -6.4189137 -6.1988852 -5.7927579 -377.76768 0 463400 -377.76768 -377.76768 -0.019609108 -0.066179837 0.086713398 -0.079360885 -377.76768 0 463500 -377.76768 -377.76768 2.5152542e-05 0.00017823258 0.00038783471 -0.00049060966 -377.76768 0 463562 -377.76768 -377.76768 0.00021759554 0.00021980724 0.00062089089 -0.0001879115 -377.76768 0 Loop time of 0.813808 on 1 procs for 653 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 = -377.056471745 -377.767681143 -377.767681143 Force two-norm initial, final = 6.37557 8.82581e-07 Force max component initial, final = 5.84632 7.93738e-07 Final line search alpha, max atom move = 1 7.93738e-07 Iterations, force evaluations = 653 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69929 | 0.69929 | 0.69929 | 0.0 | 85.93 Neigh | 0.037238 | 0.037238 | 0.037238 | 0.0 | 4.58 Comm | 0.016501 | 0.016501 | 0.016501 | 0.0 | 2.03 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.09 Other | | 0.05993 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2692 ave 2692 max 2692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17950 ave 17950 max 17950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17950 Ave neighs/atom = 154.741 Neighbor list builds = 71 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463562 -377.65966 -377.65966 537.01142 2643.2472 206.54234 -1238.7552 -377.65966 0 463600 -377.86859 -377.86859 -179.5667 -9.698621 -304.91241 -224.08907 -377.86859 0 463700 -377.87775 -377.87775 -10.88127 -1.8554235 -23.523359 -7.2650287 -377.87775 0 463800 -377.87871 -377.87871 5.0962234 -5.9484441 -3.3944413 24.631556 -377.87871 0 463900 -377.87891 -377.87891 -0.43495834 -0.19924957 -0.87046589 -0.23515955 -377.87891 0 464000 -377.87891 -377.87891 -0.00545683 -0.0099261592 -0.0035432595 -0.0029010713 -377.87891 0 464100 -377.87891 -377.87891 -0.0001512373 -6.343765e-05 -0.00021407769 -0.00017619655 -377.87891 0 464188 -377.87891 -377.87891 -3.9613274e-06 -2.2388114e-06 -6.0863255e-06 -3.5588455e-06 -377.87891 0 Loop time of 0.749472 on 1 procs for 626 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 = -377.65965825 -377.878906736 -377.878906736 Force two-norm initial, final = 3.96486 9.48744e-09 Force max component initial, final = 3.38047 7.79506e-09 Final line search alpha, max atom move = 1 7.79506e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68176 | 0.68176 | 0.68176 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014175 | 0.014175 | 0.014175 | 0.0 | 1.89 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.05263 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464188 -377.55629 -377.55629 1345.2488 2689.3598 1004.4968 341.88974 -377.55629 0 464200 -377.75408 -377.75408 -93.04341 42.705928 -257.36374 -64.472416 -377.75408 0 464300 -377.78594 -377.78594 -2.1513612 8.4738909 -14.663887 -0.26408744 -377.78594 0 464400 -377.78644 -377.78644 17.23882 28.760056 16.714484 6.2419197 -377.78644 0 464500 -377.78649 -377.78649 0.95617803 0.027064094 1.4161508 1.4253192 -377.78649 0 464600 -377.78649 -377.78649 -0.0050084004 0.0014456626 -0.012456726 -0.004014138 -377.78649 0 464664 -377.78649 -377.78649 -0.00014817594 -0.00014258554 -0.00014965856 -0.00015228374 -377.78649 0 Loop time of 0.556489 on 1 procs for 476 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 = -377.556287228 -377.786489697 -377.786489697 Force two-norm initial, final = 3.98967 3.69653e-07 Force max component initial, final = 3.44549 1.95384e-07 Final line search alpha, max atom move = 1 1.95384e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50649 | 0.50649 | 0.50649 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010541 | 0.010541 | 0.010541 | 0.0 | 1.89 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.10 Other | | 0.03881 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17896 ave 17896 max 17896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17896 Ave neighs/atom = 154.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464664 -377.11088 -377.11088 1790.8563 1955.6521 1909.002 1507.9149 -377.11088 0 464700 -377.3746 -377.3746 -147.33954 -197.66723 -28.805283 -215.54609 -377.3746 0 464800 -377.38778 -377.38778 -193.36718 -290.29802 -151.27374 -138.52978 -377.38778 0 464900 -377.3893 -377.3893 -2.2820864 5.5391468 -11.730048 -0.65535801 -377.3893 0 465000 -377.38946 -377.38946 -1.6306493 -1.5519128 1.0884003 -4.4284353 -377.38946 0 465100 -377.38947 -377.38947 -0.020512782 -0.00030295842 -0.043400609 -0.017834778 -377.38947 0 465200 -377.38947 -377.38947 0.0027804535 0.0075548969 0.0039200176 -0.003133554 -377.38947 0 465300 -377.38947 -377.38947 0.00017815614 -6.2508825e-05 0.00033202974 0.00026494752 -377.38947 0 465400 -377.38947 -377.38947 3.1459545e-08 -4.4803058e-09 2.9545815e-08 6.9313125e-08 -377.38947 0 465500 -377.38947 -377.38947 7.0324635e-09 -9.3550902e-09 9.2580772e-09 2.1194404e-08 -377.38947 0 465505 -377.38947 -377.38947 -7.5321255e-09 -8.8674307e-09 -8.2389242e-09 -5.4900218e-09 -377.38947 0 Loop time of 0.995183 on 1 procs for 841 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 = -377.110876645 -377.389471368 -377.389471368 Force two-norm initial, final = 4.39666 1.79651e-11 Force max component initial, final = 2.51121 1.13718e-11 Final line search alpha, max atom move = 1 1.13718e-11 Iterations, force evaluations = 841 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90737 | 0.90737 | 0.90737 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018567 | 0.018567 | 0.018567 | 0.0 | 1.87 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.09 Other | | 0.06814 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 154.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465505 -376.53124 -376.53124 2415.2937 1355.1909 2275.1184 3615.572 -376.53124 0 465600 -376.90821 -376.90821 195.99948 167.29408 56.360932 364.34342 -376.90821 0 465700 -376.91485 -376.91485 51.784742 139.94986 13.099012 2.305357 -376.91485 0 465800 -376.91641 -376.91641 5.939109 6.6676024 6.156553 4.9931717 -376.91641 0 465900 -376.91642 -376.91642 0.2233086 0.089906351 0.34799274 0.23202671 -376.91642 0 466000 -376.91642 -376.91642 0.024355863 0.035327698 0.079170853 -0.041430962 -376.91642 0 466090 -376.91642 -376.91642 0.001087437 0.0010812532 0.0023463977 -0.00016533995 -376.91642 0 Loop time of 0.693279 on 1 procs for 585 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 = -376.531236841 -376.916419556 -376.916419556 Force two-norm initial, final = 6.18795 4.01211e-06 Force max component initial, final = 4.6417 3.02095e-06 Final line search alpha, max atom move = 1 3.02095e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63158 | 0.63158 | 0.63158 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013113 | 0.013113 | 0.013113 | 0.0 | 1.89 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.10 Other | | 0.0478 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17892 ave 17892 max 17892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17892 Ave neighs/atom = 154.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466090 -376.23598 -376.23598 2283.4304 611.52664 1778.4508 4460.3138 -376.23598 0 466100 -376.51233 -376.51233 669.10967 2871.7209 -1638.1694 773.77749 -376.51233 0 466200 -376.63484 -376.63484 37.898508 21.03202 42.616138 50.047367 -376.63484 0 466300 -376.63804 -376.63804 12.745646 12.215237 17.298752 8.7229501 -376.63804 0 466400 -376.63841 -376.63841 0.13452278 -0.076695589 -0.71314993 1.1934139 -376.63841 0 466500 -376.63841 -376.63841 0.43859861 0.41136382 0.086367463 0.81806455 -376.63841 0 466600 -376.63841 -376.63841 0.0001663828 0.00010221062 0.00048023341 -8.3295633e-05 -376.63841 0 466617 -376.63841 -376.63841 -3.5571787e-06 5.8573047e-06 -0.0004100731 0.00039354426 -376.63841 0 Loop time of 0.665748 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 = -376.235980464 -376.63840902 -376.63840902 Force two-norm initial, final = 6.64949 7.91178e-07 Force max component initial, final = 5.73276 5.29428e-07 Final line search alpha, max atom move = 1 5.29428e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57012 | 0.57012 | 0.57012 | 0.0 | 85.64 Neigh | 0.037147 | 0.037147 | 0.037147 | 0.0 | 5.58 Comm | 0.013518 | 0.013518 | 0.013518 | 0.0 | 2.03 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.09 Other | | 0.04422 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18014 ave 18014 max 18014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18014 Ave neighs/atom = 155.293 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466617 -376.26436 -376.26436 1289.178 -603.62072 799.24853 3671.9062 -376.26436 0 466700 -376.5266 -376.5266 19.876409 -17.258812 68.525459 8.3625806 -376.5266 0 466800 -376.5301 -376.5301 23.981936 -6.0995433 42.285197 35.760153 -376.5301 0 466900 -376.53015 -376.53015 0.53361006 -2.115807 3.3915793 0.32505787 -376.53015 0 467000 -376.53015 -376.53015 0.31456813 0.19197573 0.9610539 -0.20932523 -376.53015 0 467100 -376.53015 -376.53015 0.054782049 0.059687564 0.077135131 0.027523451 -376.53015 0 467200 -376.53015 -376.53015 0.0044805875 -0.017474442 0.021462427 0.0094537774 -376.53015 0 467300 -376.53015 -376.53015 0.00430454 0.00066726027 0.0070210864 0.0052252733 -376.53015 0 467395 -376.53015 -376.53015 -6.8039753e-07 -6.0658044e-07 7.8157104e-10 -1.4353937e-06 -376.53015 0 Loop time of 0.934242 on 1 procs for 778 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 = -376.26435762 -376.530154628 -376.530154628 Force two-norm initial, final = 5.29816 1.6201e-08 Force max component initial, final = 4.73342 3.9847e-09 Final line search alpha, max atom move = 1 3.9847e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82267 | 0.82267 | 0.82267 | 0.0 | 88.06 Neigh | 0.025539 | 0.025539 | 0.025539 | 0.0 | 2.73 Comm | 0.018627 | 0.018627 | 0.018627 | 0.0 | 1.99 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.10 Other | | 0.06637 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2674 ave 2674 max 2674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17852 ave 17852 max 17852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17852 Ave neighs/atom = 153.897 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467395 -376.33067 -376.33067 723.721 -641.84921 7.8320242 2805.1802 -376.33067 0 467400 -376.42706 -376.42706 -694.13814 -1100.9654 -692.91832 -288.53076 -376.42706 0 467500 -376.46921 -376.46921 -40.445469 64.981224 -77.737848 -108.57978 -376.46921 0 467600 -376.47041 -376.47041 10.794178 6.8082558 13.768713 11.805565 -376.47041 0 467700 -376.47044 -376.47044 -0.38263537 0.41164406 0.73314963 -2.2926998 -376.47044 0 467800 -376.47044 -376.47044 -0.18159096 -0.99994928 0.43200772 0.02316869 -376.47044 0 467900 -376.47044 -376.47044 0.030711676 0.034803282 0.038424567 0.018907179 -376.47044 0 468000 -376.47044 -376.47044 -0.00043344762 -0.00036757029 -0.00048720183 -0.00044557072 -376.47044 0 468033 -376.47044 -376.47044 4.5957322e-06 1.6035561e-05 -1.1492714e-05 9.24435e-06 -376.47044 0 Loop time of 0.746897 on 1 procs for 638 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 = -376.330674436 -376.470442204 -376.470442204 Force two-norm initial, final = 4.01462 7.42813e-08 Force max component initial, final = 3.62504 2.07893e-08 Final line search alpha, max atom move = 1 2.07893e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67668 | 0.67668 | 0.67668 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 1.99 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.10 Other | | 0.05451 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2674 ave 2674 max 2674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468033 -376.27783 -376.27783 49.038764 -1170.184 -342.99465 1660.2949 -376.27783 0 468100 -376.35856 -376.35856 -11.297887 1.4497771 -11.907176 -23.436261 -376.35856 0 468200 -376.35887 -376.35887 3.9942825 29.03985 -5.8051044 -11.251898 -376.35887 0 468300 -376.3589 -376.3589 -0.44236936 -0.0145614 -1.7443061 0.43175947 -376.3589 0 468400 -376.3589 -376.3589 -0.0028739923 0.017632852 -0.042000616 0.015745788 -376.3589 0 468500 -376.3589 -376.3589 -0.0056850483 -0.0065002629 -0.011282113 0.00072723123 -376.3589 0 468543 -376.3589 -376.3589 8.9191945e-05 0.00029927885 6.7922935e-05 -9.9625948e-05 -376.3589 0 Loop time of 0.589811 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.277825865 -376.358897389 -376.358897389 Force two-norm initial, final = 2.87669 4.78557e-07 Force max component initial, final = 2.14847 3.87699e-07 Final line search alpha, max atom move = 1 3.87699e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53316 | 0.53316 | 0.53316 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011431 | 0.011431 | 0.011431 | 0.0 | 1.94 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.10 Other | | 0.04456 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468543 -376.13394 -376.13394 -147.5743 -1051.9977 -291.52481 900.79956 -376.13394 0 468600 -376.18951 -376.18951 -19.210945 -11.191992 -63.382135 16.941293 -376.18951 0 468700 -376.19291 -376.19291 14.895066 -24.627277 29.645771 39.666704 -376.19291 0 468800 -376.19306 -376.19306 -4.2881679 0.79690094 -4.6426728 -9.0187317 -376.19306 0 468900 -376.19306 -376.19306 -0.15121656 0.6789298 -0.34519209 -0.78738738 -376.19306 0 469000 -376.19306 -376.19306 0.051915559 0.038144907 0.03488626 0.082715511 -376.19306 0 469100 -376.19306 -376.19306 0.0010557407 -0.00047677169 0.0056081269 -0.0019641331 -376.19306 0 469200 -376.19306 -376.19306 9.7960326e-05 -0.00011530249 9.3280668e-05 0.0003159028 -376.19306 0 469300 -376.19306 -376.19306 4.5931922e-06 4.187169e-05 -2.485035e-05 -3.2417633e-06 -376.19306 0 469328 -376.19306 -376.19306 8.9470681e-08 -3.8493214e-07 -4.0700387e-07 1.060348e-06 -376.19306 0 Loop time of 0.919372 on 1 procs for 785 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.13393689 -376.193061376 -376.193061376 Force two-norm initial, final = 1.99015 2.45966e-09 Force max component initial, final = 1.3608 1.37046e-09 Final line search alpha, max atom move = 1 1.37046e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83717 | 0.83717 | 0.83717 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017328 | 0.017328 | 0.017328 | 0.0 | 1.88 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.10 Other | | 0.06379 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469328 -375.93089 -375.93089 -198.021 -369.26037 -130.63746 -94.165157 -375.93089 0 469400 -376.04587 -376.04587 28.203867 -13.767186 26.730966 71.647822 -376.04587 0 469500 -376.0486 -376.0486 5.320936 6.0936873 22.067059 -12.197939 -376.0486 0 469600 -376.04883 -376.04883 -10.77312 -6.7977549 -6.5365987 -18.985008 -376.04883 0 469700 -376.04884 -376.04884 -1.3568688 -1.799738 -2.561747 0.29087846 -376.04884 0 469800 -376.04884 -376.04884 -0.34391255 0.013601858 -0.19660936 -0.84873016 -376.04884 0 469900 -376.04884 -376.04884 -0.091611474 -0.051847061 -0.12393319 -0.099054167 -376.04884 0 470000 -376.04884 -376.04884 -0.036254882 -0.039108765 -0.0609626 -0.0086932808 -376.04884 0 470100 -376.04884 -376.04884 -0.0019999824 -0.020859655 -0.0018621081 0.016721815 -376.04884 0 470200 -376.04884 -376.04884 0.00024130827 0.00042706334 -0.00027692983 0.00057379131 -376.04884 0 470300 -376.04884 -376.04884 4.9078969e-05 3.8524655e-05 4.0401864e-05 6.8310387e-05 -376.04884 0 470400 -376.04884 -376.04884 -2.4639218e-07 -7.9437236e-08 4.3130179e-06 -4.9727573e-06 -376.04884 0 470453 -376.04884 -376.04884 -4.3343392e-08 -1.2284065e-07 4.1535907e-07 -4.225486e-07 -376.04884 0 Loop time of 1.30581 on 1 procs for 1125 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 = -375.930889832 -376.048840016 -376.048840016 Force two-norm initial, final = 0.836254 7.87036e-10 Force max component initial, final = 0.47754 5.46184e-10 Final line search alpha, max atom move = 1 5.46184e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1898 | 1.1898 | 1.1898 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024659 | 0.024659 | 0.024659 | 0.0 | 1.89 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.10 Other | | 0.08984 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17682 ave 17682 max 17682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17682 Ave neighs/atom = 152.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470453 -375.90536 -375.90536 137.10198 639.15947 461.0616 -688.91513 -375.90536 0 470500 -376.10481 -376.10481 9.4298605 -397.94851 39.135774 387.10232 -376.10481 0 470600 -376.12289 -376.12289 -11.957662 -23.231083 -7.8488628 -4.7930418 -376.12289 0 470700 -376.12333 -376.12333 -6.9889938 9.630839 -12.993898 -17.603922 -376.12333 0 470800 -376.12336 -376.12336 -0.44084215 -2.8858476 2.1627894 -0.59946825 -376.12336 0 470900 -376.12337 -376.12337 -0.36389129 -0.29739135 -0.14084641 -0.65343609 -376.12337 0 471000 -376.12337 -376.12337 -0.073855286 -0.030041265 -0.075603235 -0.11592136 -376.12337 0 471100 -376.12337 -376.12337 -0.013201327 -0.0085183873 -0.064720111 0.033634519 -376.12337 0 471143 -376.12337 -376.12337 0.012607336 0.049467312 0.0037342264 -0.015379532 -376.12337 0 Loop time of 0.830461 on 1 procs for 690 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 = -375.905356908 -376.123366398 -376.123366398 Force two-norm initial, final = 1.59616 7.02778e-05 Force max component initial, final = 0.890544 6.39261e-05 Final line search alpha, max atom move = 1 6.39261e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72471 | 0.72471 | 0.72471 | 0.0 | 87.27 Neigh | 0.032257 | 0.032257 | 0.032257 | 0.0 | 3.88 Comm | 0.01705 | 0.01705 | 0.01705 | 0.0 | 2.05 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.10 Other | | 0.05544 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 152.362 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471143 -376.2098 -376.2098 -101.87516 985.94294 184.92639 -1476.4948 -376.2098 0 471200 -376.29269 -376.29269 14.598117 17.8168 -9.9771749 35.954725 -376.29269 0 471300 -376.29494 -376.29494 -12.660942 -23.71617 -41.719777 27.453122 -376.29494 0 471400 -376.29512 -376.29512 3.6546448 1.278412 5.3827683 4.302754 -376.29512 0 471500 -376.29512 -376.29512 -0.45144445 -0.74867231 0.49436163 -1.1000227 -376.29512 0 471600 -376.29512 -376.29512 0.017010219 0.0036785595 0.032986028 0.014366068 -376.29512 0 471677 -376.29512 -376.29512 -0.0035158295 -0.0040162533 -0.0047991688 -0.0017320664 -376.29512 0 Loop time of 0.638133 on 1 procs for 534 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 = -376.209798445 -376.295118255 -376.295118255 Force two-norm initial, final = 2.49703 8.89566e-06 Force max component initial, final = 1.90939 6.1951e-06 Final line search alpha, max atom move = 1 6.1951e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57439 | 0.57439 | 0.57439 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019777 | 0.019777 | 0.019777 | 0.0 | 3.10 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.0432 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471677 -376.32871 -376.32871 0.98079725 1393.1189 328.98 -1719.1565 -376.32871 0 471700 -376.43046 -376.43046 -74.518276 -172.48778 -5.7472703 -45.31978 -376.43046 0 471800 -376.44116 -376.44116 22.59858 46.416076 4.6809554 16.698708 -376.44116 0 471900 -376.44181 -376.44181 -0.47090239 1.1774044 -4.3148768 1.7247652 -376.44181 0 472000 -376.44183 -376.44183 -1.5921373 -4.9836807 2.7238956 -2.5166268 -376.44183 0 472100 -376.44184 -376.44184 -0.09396624 -0.1098591 -0.14630836 -0.025731262 -376.44184 0 472200 -376.44184 -376.44184 -0.23834143 -0.46399448 -0.053895013 -0.19713479 -376.44184 0 472300 -376.44184 -376.44184 -0.019465165 -0.018703769 -0.029745865 -0.009945862 -376.44184 0 472400 -376.44184 -376.44184 -0.016464005 -0.037345389 -0.013055122 0.0010084966 -376.44184 0 472500 -376.44184 -376.44184 -7.0752151e-05 -0.00022510448 8.3586921e-05 -7.0738889e-05 -376.44184 0 472513 -376.44184 -376.44184 0.00013990035 0.00015602882 0.00015557592 0.00010809629 -376.44184 0 Loop time of 0.957599 on 1 procs for 836 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 = -376.328711382 -376.441837347 -376.441837347 Force two-norm initial, final = 3.10691 3.35744e-07 Force max component initial, final = 2.22085 2.00908e-07 Final line search alpha, max atom move = 1 2.00908e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86879 | 0.86879 | 0.86879 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018266 | 0.018266 | 0.018266 | 0.0 | 1.91 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.11 Other | | 0.0693 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472513 -376.39737 -376.39737 -443.9779 766.17589 100.48803 -2198.5976 -376.39737 0 472600 -376.60223 -376.60223 26.567161 20.638187 58.987703 0.075593581 -376.60223 0 472700 -376.60547 -376.60547 -12.109791 13.814782 21.338345 -71.482501 -376.60547 0 472800 -376.60589 -376.60589 14.80504 24.455817 1.6589161 18.300388 -376.60589 0 472900 -376.60592 -376.60592 2.1609849 1.8043602 2.9097016 1.7688928 -376.60592 0 473000 -376.60592 -376.60592 -0.034354153 -0.022673391 -0.1053623 0.024973229 -376.60592 0 473100 -376.60592 -376.60592 -0.00058515679 0.00094317209 -0.0011510492 -0.0015475933 -376.60592 0 473200 -376.60592 -376.60592 -0.00079045658 8.1525178e-05 -0.00093346629 -0.0015194286 -376.60592 0 473210 -376.60592 -376.60592 -0.00011061285 0.00014070118 0.00010091444 -0.00057345417 -376.60592 0 Loop time of 0.854974 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.397365037 -376.605916019 -376.605916019 Force two-norm initial, final = 3.29867 8.46911e-07 Force max component initial, final = 2.83708 7.41092e-07 Final line search alpha, max atom move = 1 7.41092e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74239 | 0.74239 | 0.74239 | 0.0 | 86.83 Neigh | 0.035341 | 0.035341 | 0.035341 | 0.0 | 4.13 Comm | 0.017357 | 0.017357 | 0.017357 | 0.0 | 2.03 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.10 Other | | 0.05892 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473210 -376.57978 -376.57978 -151.70949 676.41253 449.0415 -1580.5825 -376.57978 0 473300 -376.76737 -376.76737 53.725482 64.805021 77.567438 18.803986 -376.76737 0 473400 -376.76748 -376.76748 -2.7473848 -0.18644497 -3.1090545 -4.9466551 -376.76748 0 473500 -376.76748 -376.76748 -0.33642311 -0.32111121 -1.1244669 0.43630876 -376.76748 0 473600 -376.76748 -376.76748 0.028402142 0.036322267 -0.024075985 0.072960145 -376.76748 0 473700 -376.76748 -376.76748 -0.00016118515 0.0065638903 -0.015142893 0.0080954468 -376.76748 0 473745 -376.76748 -376.76748 0.0050427684 0.0034436433 0.0045390721 0.00714559 -376.76748 0 Loop time of 0.631978 on 1 procs for 535 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 = -376.579779637 -376.767479602 -376.767479602 Force two-norm initial, final = 2.73255 1.19527e-05 Force max component initial, final = 2.03362 9.1995e-06 Final line search alpha, max atom move = 1 9.1995e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57564 | 0.57564 | 0.57564 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012005 | 0.012005 | 0.012005 | 0.0 | 1.90 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.10 Other | | 0.04364 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473745 -376.68838 -376.68838 651.31644 1269.9356 811.09351 -127.07982 -376.68838 0 473800 -376.90967 -376.90967 211.00529 146.69408 241.46571 244.85609 -376.90967 0 473900 -376.91225 -376.91225 -6.1799429 3.7961546 -8.6828357 -13.653148 -376.91225 0 474000 -376.91251 -376.91251 13.16259 7.6510065 8.6878861 23.148876 -376.91251 0 474100 -376.91252 -376.91252 0.023551492 -0.010812772 0.049494181 0.031973068 -376.91252 0 474200 -376.91252 -376.91252 0.00023841885 0.0017879544 -0.00030736093 -0.00076533694 -376.91252 0 474300 -376.91252 -376.91252 1.8473672e-07 9.4996433e-07 -8.0699253e-07 4.1123836e-07 -376.91252 0 474400 -376.91252 -376.91252 -1.0834206e-08 -9.935501e-09 -3.5983115e-08 1.3415997e-08 -376.91252 0 474453 -376.91252 -376.91252 -5.4232631e-10 1.2740081e-09 8.1128933e-10 -3.7122764e-09 -376.91252 0 Loop time of 0.816542 on 1 procs for 708 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.688384291 -376.912522469 -376.912522469 Force two-norm initial, final = 2.57373 7.97423e-12 Force max component initial, final = 1.63272 4.77086e-12 Final line search alpha, max atom move = 1 4.77086e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74335 | 0.74335 | 0.74335 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016082 | 0.016082 | 0.016082 | 0.0 | 1.97 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.10 Other | | 0.05618 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474453 -376.84743 -376.84743 143.44493 -225.48424 499.23478 156.58424 -376.84743 0 474500 -377.0475 -377.0475 -2.3786237 2.2443223 -19.466632 10.086439 -377.0475 0 474600 -377.04861 -377.04861 -7.0195382 -6.9239644 -1.2378259 -12.896824 -377.04861 0 474700 -377.04867 -377.04867 0.86373527 1.0533091 0.4851244 1.0527723 -377.04867 0 474800 -377.04868 -377.04868 -0.50418446 -0.85334901 -0.49054718 -0.1686572 -377.04868 0 474900 -377.04868 -377.04868 0.26871881 0.19759457 0.33864654 0.26991533 -377.04868 0 474967 -377.04868 -377.04868 0.018643524 0.0019400958 0.034738089 0.019252387 -377.04868 0 Loop time of 0.604521 on 1 procs for 514 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 = -376.847432159 -377.048676819 -377.048676819 Force two-norm initial, final = 1.86354 5.19075e-05 Force max component initial, final = 0.664556 4.4668e-05 Final line search alpha, max atom move = 1 4.4668e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55068 | 0.55068 | 0.55068 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011325 | 0.011325 | 0.011325 | 0.0 | 1.87 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.04182 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2681 ave 2681 max 2681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474967 -376.9188 -376.9188 362.58704 -796.87874 414.67475 1469.9651 -376.9188 0 475000 -377.10755 -377.10755 88.142707 248.24056 -55.904224 72.09179 -377.10755 0 475100 -377.11172 -377.11172 18.952994 -7.5961306 22.595863 41.859249 -377.11172 0 475200 -377.11226 -377.11226 10.507772 10.220333 20.087354 1.2156298 -377.11226 0 475300 -377.11232 -377.11232 -0.82857552 0.67851598 1.5218666 -4.6861091 -377.11232 0 475400 -377.11233 -377.11233 -0.51262578 -0.47400346 -0.083470249 -0.98040363 -377.11233 0 475500 -377.11233 -377.11233 -0.092943352 -0.22034908 -0.093835307 0.035354334 -377.11233 0 475600 -377.11233 -377.11233 -0.047435506 0.049038951 -0.13606413 -0.055281335 -377.11233 0 475694 -377.11233 -377.11233 0.0070107041 0.057042501 -0.043350462 0.0073400738 -377.11233 0 Loop time of 0.85249 on 1 procs for 727 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 = -376.918798429 -377.112326396 -377.112326396 Force two-norm initial, final = 2.73989 0.000101243 Force max component initial, final = 1.89026 7.36262e-05 Final line search alpha, max atom move = 1 7.36262e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76255 | 0.76255 | 0.76255 | 0.0 | 89.45 Neigh | 0.013345 | 0.013345 | 0.013345 | 0.0 | 1.57 Comm | 0.017095 | 0.017095 | 0.017095 | 0.0 | 2.01 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.10 Other | | 0.05854 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475694 -376.95026 -376.95026 458.97894 -999.01784 359.4962 2016.4585 -376.95026 0 475700 -377.04766 -377.04766 686.29846 -351.55658 1234.3036 1176.1484 -377.04766 0 475800 -377.10239 -377.10239 34.86464 43.761113 28.211359 32.621447 -377.10239 0 475900 -377.1025 -377.1025 -3.0231668 -7.2233308 1.9037676 -3.7499374 -377.1025 0 476000 -377.10251 -377.10251 0.3719432 0.61028311 -0.3449502 0.85049668 -377.10251 0 476100 -377.10252 -377.10252 -0.022562307 0.034213768 -0.055439339 -0.04646135 -377.10252 0 476128 -377.10252 -377.10252 -0.0007632461 0.0011302335 -0.0039646445 0.00054467274 -377.10252 0 Loop time of 0.51445 on 1 procs for 434 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.950256591 -377.102515008 -377.102515008 Force two-norm initial, final = 3.25992 1.00646e-05 Force max component initial, final = 2.59444 5.10344e-06 Final line search alpha, max atom move = 1 5.10344e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46902 | 0.46902 | 0.46902 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095618 | 0.0095618 | 0.0095618 | 0.0 | 1.86 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.09 Other | | 0.03529 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17786 ave 17786 max 17786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17786 Ave neighs/atom = 153.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476128 -376.87376 -376.87376 304.33614 -935.9154 94.730818 1754.193 -376.87376 0 476200 -377.00404 -377.00404 -60.875724 -33.538526 -76.820848 -72.267799 -377.00404 0 476300 -377.00497 -377.00497 -8.0721484 -26.212103 11.038737 -9.0430788 -377.00497 0 476400 -377.00504 -377.00504 0.13352402 0.038321122 -1.5782248 1.9404758 -377.00504 0 476500 -377.00504 -377.00504 -0.4741249 -0.24830729 -0.68725624 -0.48681116 -377.00504 0 476600 -377.00504 -377.00504 0.0056048685 -0.0082699531 0.0097873663 0.015297192 -377.00504 0 476700 -377.00504 -377.00504 -0.00053035668 -0.00051794651 -0.00042833449 -0.00064478904 -377.00504 0 476800 -377.00504 -377.00504 3.188041e-05 3.1140552e-05 3.6707561e-05 2.7793116e-05 -377.00504 0 476900 -377.00504 -377.00504 4.7064205e-10 -1.7560288e-09 7.13172e-09 -3.9637651e-09 -377.00504 0 476904 -377.00504 -377.00504 1.3320807e-08 8.2537022e-09 1.8030282e-08 1.3678435e-08 -377.00504 0 Loop time of 0.887048 on 1 procs for 776 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 = -376.873763681 -377.005044483 -377.005044483 Force two-norm initial, final = 2.85486 3.68556e-11 Force max component initial, final = 2.25636 2.31964e-11 Final line search alpha, max atom move = 1 2.31964e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80625 | 0.80625 | 0.80625 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 1.99 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.10 Other | | 0.06207 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17782 ave 17782 max 17782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17782 Ave neighs/atom = 153.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476904 -376.92505 -376.92505 134.47742 36.371929 19.659002 347.40133 -376.92505 0 477000 -376.92843 -376.92843 -2.9353196 5.3726394 4.8151624 -18.993761 -376.92843 0 477100 -376.92849 -376.92849 -1.1975007 -2.8250459 1.6269873 -2.3944436 -376.92849 0 477200 -376.92849 -376.92849 0.025862936 0.08223675 0.051900451 -0.056548394 -376.92849 0 477300 -376.92849 -376.92849 -0.0041336812 -0.0041908335 -0.0046824797 -0.0035277303 -376.92849 0 477400 -376.92849 -376.92849 1.291809e-08 2.1640939e-08 -1.8135504e-07 1.9846837e-07 -376.92849 0 477498 -376.92849 -376.92849 -6.1399294e-09 -1.3396185e-08 -1.7076013e-09 -3.3160023e-09 -376.92849 0 Loop time of 0.697866 on 1 procs for 594 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 = -376.925046708 -376.928487705 -376.928487705 Force two-norm initial, final = 0.517113 2.05265e-11 Force max component initial, final = 0.446609 1.72246e-11 Final line search alpha, max atom move = 1 1.72246e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63383 | 0.63383 | 0.63383 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012532 | 0.012532 | 0.012532 | 0.0 | 1.80 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.11 Other | | 0.05064 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477498 -376.71806 -376.71806 442.24509 -1026.2848 203.27918 2149.7409 -376.71806 0 477500 -376.72772 -376.72772 -10.439451 45.148378 315.63367 -392.1004 -376.72772 0 477600 -376.84654 -376.84654 95.258477 74.64908 85.426039 125.70031 -376.84654 0 477700 -376.84828 -376.84828 7.0092033 12.869201 12.874448 -4.7160389 -376.84828 0 477800 -376.84847 -376.84847 -1.5242061 0.67661423 1.9196794 -7.1689119 -376.84847 0 477900 -376.84847 -376.84847 -0.037306785 -0.035095751 -0.081563578 0.0047389741 -376.84847 0 478000 -376.84847 -376.84847 0.021641095 0.014505653 0.033878946 0.016538686 -376.84847 0 478100 -376.84847 -376.84847 -8.9476261e-05 -7.6128081e-07 -0.00027020862 2.5411204e-06 -376.84847 0 478200 -376.84847 -376.84847 -3.5427488e-05 -4.927323e-05 -5.0285311e-05 -6.723922e-06 -376.84847 0 478218 -376.84847 -376.84847 -1.4818048e-07 -2.098898e-06 5.362755e-07 1.118081e-06 -376.84847 0 Loop time of 0.822286 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.718061442 -376.848471485 -376.848471485 Force two-norm initial, final = 3.2455 3.32998e-08 Force max component initial, final = 2.76441 8.67919e-09 Final line search alpha, max atom move = 1 8.67919e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74897 | 0.74897 | 0.74897 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015332 | 0.015332 | 0.015332 | 0.0 | 1.86 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.11 Other | | 0.05694 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17814 ave 17814 max 17814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17814 Ave neighs/atom = 153.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478218 -376.73351 -376.73351 342.09956 -968.81129 174.52301 1820.587 -376.73351 0 478300 -376.82024 -376.82024 -73.128872 1.105967 -113.48964 -107.00295 -376.82024 0 478400 -376.8216 -376.8216 3.3552628 3.7591151 16.616653 -10.30998 -376.8216 0 478500 -376.82168 -376.82168 -0.15124594 -0.27101976 -0.11564653 -0.067071533 -376.82168 0 478600 -376.82168 -376.82168 -0.035683703 -0.20210181 -0.036555882 0.13160658 -376.82168 0 478607 -376.82168 -376.82168 0.070238888 0.045213545 0.092102924 0.073400194 -376.82168 0 Loop time of 0.456409 on 1 procs for 389 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 = -376.733509482 -376.821680602 -376.821680602 Force two-norm initial, final = 2.80137 0.000168743 Force max component initial, final = 2.3445 0.000118675 Final line search alpha, max atom move = 1 0.000118675 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41566 | 0.41566 | 0.41566 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086026 | 0.0086026 | 0.0086026 | 0.0 | 1.88 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.11 Other | | 0.03155 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17764 ave 17764 max 17764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17764 Ave neighs/atom = 153.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478607 -376.80301 -376.80301 537.81755 -64.322804 96.701865 1581.0736 -376.80301 0 478700 -376.85529 -376.85529 67.273531 82.847688 59.147211 59.825694 -376.85529 0 478800 -376.85599 -376.85599 38.20676 40.663809 21.590976 52.365496 -376.85599 0 478900 -376.85607 -376.85607 -0.21585458 -0.36664144 0.69801671 -0.97893901 -376.85607 0 479000 -376.85607 -376.85607 0.16685258 0.12800765 0.28986339 0.082686688 -376.85607 0 479100 -376.85607 -376.85607 -0.00035428012 -0.00058163172 0.00024929478 -0.00073050341 -376.85607 0 479170 -376.85607 -376.85607 1.7167043e-06 1.1001136e-05 -1.6490678e-05 1.0639654e-05 -376.85607 0 Loop time of 0.661212 on 1 procs for 563 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 = -376.803006996 -376.856071432 -376.856071432 Force two-norm initial, final = 2.17695 5.55623e-08 Force max component initial, final = 2.03729 2.12581e-08 Final line search alpha, max atom move = 1 2.12581e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6032 | 0.6032 | 0.6032 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012102 | 0.012102 | 0.012102 | 0.0 | 1.83 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.11 Other | | 0.0451 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17700 ave 17700 max 17700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17700 Ave neighs/atom = 152.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479170 -376.92312 -376.92312 681.5356 544.90937 169.45988 1330.2375 -376.92312 0 479200 -376.95775 -376.95775 7.5944041 381.54525 -328.19409 -30.567947 -376.95775 0 479300 -376.96159 -376.96159 -41.563301 -92.407492 38.929845 -71.212256 -376.96159 0 479400 -376.96171 -376.96171 1.1916592 0.57520232 1.0615694 1.9382059 -376.96171 0 479500 -376.96171 -376.96171 -0.20892018 -0.49271844 0.036963203 -0.17100531 -376.96171 0 479600 -376.96171 -376.96171 -2.821168e-05 0.00055506099 -0.00036347792 -0.0002762181 -376.96171 0 479635 -376.96171 -376.96171 -0.0003832102 -0.00050837127 3.4978951e-05 -0.00067623829 -376.96171 0 Loop time of 0.53525 on 1 procs for 465 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 = -376.923115928 -376.961708717 -376.961708717 Force two-norm initial, final = 1.99824 1.10424e-06 Force max component initial, final = 1.7147 8.71955e-07 Final line search alpha, max atom move = 1 8.71955e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48848 | 0.48848 | 0.48848 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098345 | 0.0098345 | 0.0098345 | 0.0 | 1.84 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.10 Other | | 0.03629 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17652 ave 17652 max 17652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17652 Ave neighs/atom = 152.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479635 -377.01 -377.01 652.94653 825.37222 89.152393 1044.315 -377.01 0 479700 -377.05436 -377.05436 65.79021 10.15677 127.86098 59.352876 -377.05436 0 479800 -377.05476 -377.05476 -2.3270023 -2.5500368 -2.4482643 -1.9827056 -377.05476 0 479900 -377.05477 -377.05477 1.2657878 2.4228017 1.107241 0.26732075 -377.05477 0 480000 -377.05477 -377.05477 7.5444161e-05 -0.0022625197 -0.0034052744 0.0058941265 -377.05477 0 480034 -377.05477 -377.05477 0.09919597 0.088365099 0.084732392 0.12449042 -377.05477 0 Loop time of 0.450531 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.009996207 -377.054772498 -377.054772498 Force two-norm initial, final = 1.85495 0.000226275 Force max component initial, final = 1.34795 0.000160873 Final line search alpha, max atom move = 1 0.000160873 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41058 | 0.41058 | 0.41058 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084157 | 0.0084157 | 0.0084157 | 0.0 | 1.87 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.11 Other | | 0.03099 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480034 -377.00997 -377.00997 581.35558 1040.6804 -94.832424 798.21876 -377.00997 0 480100 -377.06754 -377.06754 -40.341293 -19.645782 -63.46079 -37.917306 -377.06754 0 480200 -377.06773 -377.06773 -0.1882005 -0.1127882 0.15730165 -0.60911496 -377.06773 0 480300 -377.06773 -377.06773 -0.29366415 -0.3626972 -0.42173486 -0.096560383 -377.06773 0 480400 -377.06773 -377.06773 -0.052622846 -0.053852145 0.053652336 -0.15766873 -377.06773 0 480500 -377.06773 -377.06773 -0.0030552893 -0.0079228398 0.0034926525 -0.0047356806 -377.06773 0 480600 -377.06773 -377.06773 4.93646e-07 2.1997035e-05 2.318876e-05 -4.3704857e-05 -377.06773 0 480700 -377.06773 -377.06773 8.7266637e-06 1.289966e-05 1.1666829e-05 1.6135012e-06 -377.06773 0 480800 -377.06773 -377.06773 7.5835621e-08 1.0317502e-07 9.0125375e-08 3.420647e-08 -377.06773 0 480850 -377.06773 -377.06773 3.1823777e-09 3.4607994e-09 6.8828018e-09 -7.9646809e-10 -377.06773 0 Loop time of 0.933217 on 1 procs for 816 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 = -377.009967537 -377.067728744 -377.067728744 Force two-norm initial, final = 1.83884 1.22378e-11 Force max component initial, final = 1.34585 8.91931e-12 Final line search alpha, max atom move = 1 8.91931e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84823 | 0.84823 | 0.84823 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017897 | 0.017897 | 0.017897 | 0.0 | 1.92 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.10 Other | | 0.066 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480850 -376.87576 -376.87576 633.15152 1290.6105 99.181666 509.66243 -376.87576 0 480900 -376.97203 -376.97203 -29.015689 -95.025312 -23.137516 31.115762 -376.97203 0 481000 -376.9755 -376.9755 -6.1371773 -10.303148 -11.314709 3.2063253 -376.9755 0 481100 -376.97555 -376.97555 -1.1219642 -4.3839549 1.6796598 -0.6615975 -376.97555 0 481200 -376.97555 -376.97555 0.016067704 0.055149248 -0.023824821 0.016878685 -376.97555 0 481300 -376.97555 -376.97555 -0.0046577068 -0.0011909155 -0.013656196 0.00087399132 -376.97555 0 481400 -376.97555 -376.97555 -0.0017949193 -0.0016271621 -0.0020613875 -0.0016962082 -376.97555 0 481500 -376.97555 -376.97555 -0.00010336224 -8.3117388e-05 -8.7575993e-05 -0.00013939334 -376.97555 0 481506 -376.97555 -376.97555 -0.00028881201 -0.00022032039 -0.00035700545 -0.00028911019 -376.97555 0 Loop time of 0.763158 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.875762138 -376.975553561 -376.975553561 Force two-norm initial, final = 1.97566 6.65635e-07 Force max component initial, final = 1.67165 4.63213e-07 Final line search alpha, max atom move = 1 4.63213e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69446 | 0.69446 | 0.69446 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 1.88 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.10 Other | | 0.05343 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17624 ave 17624 max 17624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17624 Ave neighs/atom = 151.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481506 -376.6418 -376.6418 587.15443 1032.4472 149.9388 579.07727 -376.6418 0 481600 -377.05543 -377.05543 -73.060226 71.341424 -603.81252 313.29042 -377.05543 0 481700 -377.11181 -377.11181 -37.42804 -250.47235 252.23232 -114.04408 -377.11181 0 481800 -377.11346 -377.11346 -7.4653466 -17.794768 4.6699315 -9.2712035 -377.11346 0 481900 -377.11361 -377.11361 -3.209844 -1.8905105 -2.9891054 -4.7499161 -377.11361 0 482000 -377.11362 -377.11362 2.8420587 0.34149675 3.7921401 4.3925391 -377.11362 0 482100 -377.11362 -377.11362 0.042156539 0.065525029 0.33603454 -0.27508996 -377.11362 0 482200 -377.11362 -377.11362 0.1050947 -0.079447933 0.21110114 0.1836309 -377.11362 0 482300 -377.11362 -377.11362 0.0001916941 0.0027002497 0.00030872979 -0.0024338972 -377.11362 0 482400 -377.11362 -377.11362 -3.2222926e-06 0.0001686308 -1.5663448e-05 -0.00016263423 -377.11362 0 482472 -377.11362 -377.11362 2.0035101e-06 5.723765e-06 2.7153411e-06 -2.4285759e-06 -377.11362 0 Loop time of 1.15646 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.641795099 -377.11362332 -377.11362332 Force two-norm initial, final = 1.84794 8.90774e-09 Force max component initial, final = 1.339 7.40277e-09 Final line search alpha, max atom move = 1 7.40277e-09 Iterations, force evaluations = 966 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.014 | 1.014 | 1.014 | 0.0 | 87.68 Neigh | 0.04156 | 0.04156 | 0.04156 | 0.0 | 3.59 Comm | 0.022791 | 0.022791 | 0.022791 | 0.0 | 1.97 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.09 Other | | 0.07682 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17652 ave 17652 max 17652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17652 Ave neighs/atom = 152.172 Neighbor list builds = 74 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482472 -376.68215 -376.68215 758.31038 689.41395 314.47533 1271.0418 -376.68215 0 482500 -376.89981 -376.89981 146.44546 163.34517 119.55294 156.43828 -376.89981 0 482600 -376.94985 -376.94985 29.256693 16.053748 32.181152 39.53518 -376.94985 0 482700 -376.95152 -376.95152 -20.141279 -17.524283 -63.427429 20.527874 -376.95152 0 482800 -376.95181 -376.95181 -5.9088421 -16.250213 1.8765198 -3.3528331 -376.95181 0 482900 -376.95183 -376.95183 -1.1442391 -0.59002465 -1.4932265 -1.349466 -376.95183 0 483000 -376.95183 -376.95183 0.069198083 0.051850003 0.063961196 0.091783052 -376.95183 0 483100 -376.95183 -376.95183 0.054476726 0.072304129 0.029926102 0.061199948 -376.95183 0 483200 -376.95183 -376.95183 -0.0010295015 -0.0013586283 -0.0001578579 -0.0015720184 -376.95183 0 483211 -376.95183 -376.95183 -6.5702012e-05 -9.0291618e-05 -5.7074288e-05 -4.9740128e-05 -376.95183 0 Loop time of 0.915156 on 1 procs for 739 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 = -376.682152884 -376.951828011 -376.951828011 Force two-norm initial, final = 2.3335 5.01526e-07 Force max component initial, final = 1.6417 1.36679e-07 Final line search alpha, max atom move = 1 1.36679e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7892 | 0.7892 | 0.7892 | 0.0 | 86.24 Neigh | 0.043931 | 0.043931 | 0.043931 | 0.0 | 4.80 Comm | 0.018828 | 0.018828 | 0.018828 | 0.0 | 2.06 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.10 Other | | 0.06216 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17794 ave 17794 max 17794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17794 Ave neighs/atom = 153.397 Neighbor list builds = 84 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483211 -376.49491 -376.49491 617.83432 -141.97033 106.18928 1889.284 -376.49491 0 483300 -376.70932 -376.70932 -3.7568056 4.4679664 -18.413322 2.6749388 -376.70932 0 483400 -376.70937 -376.70937 -0.47122922 -0.28587889 -0.73461143 -0.39319735 -376.70937 0 483500 -376.70937 -376.70937 -0.23341177 -1.3608886 -0.80305117 1.4637044 -376.70937 0 483600 -376.70937 -376.70937 0.012624201 0.018329626 0.0050806893 0.014462289 -376.70937 0 483698 -376.70937 -376.70937 0.00052975916 -0.0016992675 0.0016197389 0.0016688061 -376.70937 0 Loop time of 0.565581 on 1 procs for 487 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 = -376.494914703 -376.709367216 -376.709367216 Force two-norm initial, final = 2.89878 3.80491e-06 Force max component initial, final = 2.43919 2.19744e-06 Final line search alpha, max atom move = 1 2.19744e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51028 | 0.51028 | 0.51028 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013663 | 0.013663 | 0.013663 | 0.0 | 2.42 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.10 Other | | 0.041 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17692 ave 17692 max 17692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17692 Ave neighs/atom = 152.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483698 -376.1632 -376.1632 1086.393 -355.51561 404.90108 3209.7937 -376.1632 0 483700 -376.1811 -376.1811 -29.397028 -67.213616 609.0498 -630.02727 -376.1811 0 483800 -376.36602 -376.36602 -8.0721606 4.8773523 -20.735313 -8.3585208 -376.36602 0 483900 -376.36636 -376.36636 -1.4022797 -1.9571687 1.0232041 -3.2728744 -376.36636 0 484000 -376.36637 -376.36637 -0.001761495 -0.14923366 -0.15872487 0.30267405 -376.36637 0 484100 -376.36637 -376.36637 0.00064651726 -0.00043417205 -0.0048296676 0.0072033914 -376.36637 0 484168 -376.36637 -376.36637 -2.07175e-05 -2.1542078e-05 -2.4451647e-05 -1.6158774e-05 -376.36637 0 Loop time of 0.5483 on 1 procs for 470 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 = -376.163204882 -376.366365193 -376.366365193 Force two-norm initial, final = 4.51227 5.56657e-08 Force max component initial, final = 4.14799 3.1672e-08 Final line search alpha, max atom move = 1 3.1672e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49924 | 0.49924 | 0.49924 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010251 | 0.010251 | 0.010251 | 0.0 | 1.87 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.10 Other | | 0.03819 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484168 -375.83501 -375.83501 1500.867 113.77133 755.30198 3633.5277 -375.83501 0 484200 -376.01817 -376.01817 245.07687 92.17333 334.45068 308.60661 -376.01817 0 484300 -376.14052 -376.14052 9.9737379 10.410942 100.91405 -81.403779 -376.14052 0 484400 -376.1415 -376.1415 4.7986437 0.70911415 13.989718 -0.30290083 -376.1415 0 484500 -376.14158 -376.14158 1.0956214 1.521969 1.2148671 0.55002804 -376.14158 0 484600 -376.14158 -376.14158 -0.64926217 -0.52190837 -1.1910839 -0.23479423 -376.14158 0 484700 -376.14158 -376.14158 -0.0015287511 0.0023049855 -0.028651129 0.02175989 -376.14158 0 484800 -376.14158 -376.14158 0.0024799153 -0.0071053884 0.012180426 0.0023647082 -376.14158 0 484900 -376.14158 -376.14158 6.8537554e-05 0.00021333014 -0.0005774858 0.00056976833 -376.14158 0 484983 -376.14158 -376.14158 4.2022904e-08 7.4277233e-08 1.1258803e-08 4.0532675e-08 -376.14158 0 Loop time of 0.996487 on 1 procs for 815 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.835010484 -376.141578732 -376.141578732 Force two-norm initial, final = 5.06153 2.21769e-10 Force max component initial, final = 4.70519 9.62357e-11 Final line search alpha, max atom move = 1 9.62357e-11 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87772 | 0.87772 | 0.87772 | 0.0 | 88.08 Neigh | 0.031806 | 0.031806 | 0.031806 | 0.0 | 3.19 Comm | 0.020578 | 0.020578 | 0.020578 | 0.0 | 2.07 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.10 Other | | 0.06526 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17466 ave 17466 max 17466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17466 Ave neighs/atom = 150.569 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484983 -375.85919 -375.85919 908.32146 -75.002715 531.33563 2268.6315 -375.85919 0 485000 -375.9766 -375.9766 -63.263711 -388.75486 258.59324 -59.62952 -375.9766 0 485100 -375.985 -375.985 -2.7204783 -4.1356214 0.89147282 -4.9172863 -375.985 0 485200 -375.98506 -375.98506 3.2427215 5.083004 2.2861028 2.3590577 -375.98506 0 485300 -375.98507 -375.98507 -0.78483804 -0.633631 -0.23611472 -1.4847684 -375.98507 0 485400 -375.98507 -375.98507 5.516762e-05 0.00075535838 -0.012119588 0.011529733 -375.98507 0 485500 -375.98507 -375.98507 -6.9863336e-06 0.00022465308 -0.00013108372 -0.00011452836 -375.98507 0 485600 -375.98507 -375.98507 -9.7587887e-08 -2.3360012e-07 5.5026328e-07 -6.0942682e-07 -375.98507 0 485700 -375.98507 -375.98507 -1.7508067e-08 -3.1610335e-08 1.7667638e-08 -3.8581505e-08 -375.98507 0 485800 -375.98507 -375.98507 -8.5475303e-10 -1.5072155e-09 1.6078261e-09 -2.6648697e-09 -375.98507 0 485826 -375.98507 -375.98507 -5.1350167e-10 -1.1027233e-09 7.6055551e-10 -1.1983372e-09 -375.98507 0 Loop time of 0.979285 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.859190794 -375.985066555 -375.985066555 Force two-norm initial, final = 3.33381 3.16188e-12 Force max component initial, final = 2.94515 1.55553e-12 Final line search alpha, max atom move = 1 1.55553e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8878 | 0.8878 | 0.8878 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 1.90 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.10 Other | | 0.07178 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17510 ave 17510 max 17510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17510 Ave neighs/atom = 150.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485826 -375.77333 -375.77333 927.39327 389.74281 689.92725 1702.5097 -375.77333 0 485900 -375.87691 -375.87691 11.507088 23.319851 -29.120738 40.322151 -375.87691 0 486000 -375.87709 -375.87709 -1.4986109 -1.5781703 -1.2145871 -1.7030754 -375.87709 0 486100 -375.87709 -375.87709 0.014445311 0.010754496 0.01644993 0.016131506 -375.87709 0 486139 -375.87709 -375.87709 -0.0012093607 0.0019848728 -0.0019808863 -0.0036320687 -375.87709 0 Loop time of 0.34923 on 1 procs for 313 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 = -375.773333642 -375.877089878 -375.877089878 Force two-norm initial, final = 2.73357 1.12224e-05 Force max component initial, final = 2.21298 4.72917e-06 Final line search alpha, max atom move = 1 4.72917e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31834 | 0.31834 | 0.31834 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064988 | 0.0064988 | 0.0064988 | 0.0 | 1.86 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.10 Other | | 0.02399 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17520 ave 17520 max 17520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17520 Ave neighs/atom = 151.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486139 -375.66146 -375.66146 905.97794 1163.273 497.57919 1057.0816 -375.66146 0 486200 -375.76812 -375.76812 -21.936348 -64.375077 -91.978085 90.544117 -375.76812 0 486300 -375.76936 -375.76936 -7.2537899 -10.625882 -5.3680528 -5.7674348 -375.76936 0 486400 -375.76941 -375.76941 0.15200742 0.35931165 0.93893802 -0.8422274 -375.76941 0 486500 -375.76941 -375.76941 0.0047355768 0.23709335 0.24317255 -0.46605917 -375.76941 0 486600 -375.76941 -375.76941 -1.263648e-05 -0.0026373967 0.0019118432 0.00068764411 -375.76941 0 486700 -375.76941 -375.76941 2.5955324e-07 1.5881402e-06 -1.7665963e-08 -7.9181452e-07 -375.76941 0 486723 -375.76941 -375.76941 -3.988863e-07 6.7566697e-07 -6.7886721e-07 -1.1934587e-06 -375.76941 0 Loop time of 0.671549 on 1 procs for 584 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 = -375.661455334 -375.769412939 -375.769412939 Force two-norm initial, final = 2.39457 6.51874e-09 Force max component initial, final = 1.51457 2.71829e-09 Final line search alpha, max atom move = 1 2.71829e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61013 | 0.61013 | 0.61013 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012688 | 0.012688 | 0.012688 | 0.0 | 1.89 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.10 Other | | 0.04794 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17518 ave 17518 max 17518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17518 Ave neighs/atom = 151.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486723 -375.47718 -375.47718 919.18868 1838.9529 528.34343 390.2697 -375.47718 0 486800 -375.60747 -375.60747 39.702096 -82.799489 69.39123 132.51455 -375.60747 0 486900 -375.60841 -375.60841 3.4958092 2.3096632 6.5241558 1.6536088 -375.60841 0 487000 -375.60843 -375.60843 -0.28501003 -0.50478103 -0.22515109 -0.12509797 -375.60843 0 487100 -375.60843 -375.60843 -0.33894661 -0.34551042 -0.36099989 -0.31032953 -375.60843 0 487200 -375.60843 -375.60843 -0.00014695392 -0.0001095109 -0.00046259947 0.00013124861 -375.60843 0 487300 -375.60843 -375.60843 -1.4896775e-06 4.6360359e-06 -5.5251993e-06 -3.5798692e-06 -375.60843 0 487366 -375.60843 -375.60843 3.180297e-07 1.8892136e-07 -5.2236617e-07 1.2875339e-06 -375.60843 0 Loop time of 0.738532 on 1 procs for 643 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 = -375.477180323 -375.608426415 -375.608426415 Force two-norm initial, final = 2.72443 1.86258e-09 Force max component initial, final = 2.39754 1.68424e-09 Final line search alpha, max atom move = 1 1.68424e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66851 | 0.66851 | 0.66851 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 1.94 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.10 Other | | 0.05489 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17566 ave 17566 max 17566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17566 Ave neighs/atom = 151.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487366 -375.2501 -375.2501 849.4436 1996.78 294.56233 256.98849 -375.2501 0 487400 -375.42676 -375.42676 94.231163 -45.900802 189.1014 139.49289 -375.42676 0 487500 -375.43562 -375.43562 11.728658 -82.481171 -26.63785 144.305 -375.43562 0 487600 -375.43644 -375.43644 -0.46581595 1.41855 -1.7947161 -1.0212817 -375.43644 0 487700 -375.43645 -375.43645 -0.72373685 -0.88207449 -1.4279766 0.13884051 -375.43645 0 487800 -375.43645 -375.43645 -0.0012704048 -0.0039088931 0.0015386607 -0.001440982 -375.43645 0 487826 -375.43645 -375.43645 -0.00077528808 -0.00074748348 -0.0010929188 -0.00048546192 -375.43645 0 Loop time of 0.546168 on 1 procs for 460 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 = -375.250100348 -375.436446244 -375.436446244 Force two-norm initial, final = 2.90387 2.80755e-06 Force max component initial, final = 2.60593 1.42609e-06 Final line search alpha, max atom move = 1 1.42609e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49344 | 0.49344 | 0.49344 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098298 | 0.0098298 | 0.0098298 | 0.0 | 1.80 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.10 Other | | 0.04227 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17598 ave 17598 max 17598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17598 Ave neighs/atom = 151.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487826 -375.11877 -375.11877 660.35944 1556.0706 115.99985 309.00786 -375.11877 0 487900 -375.34064 -375.34064 -72.310208 2.0557906 -80.738081 -138.24833 -375.34064 0 488000 -375.34276 -375.34276 2.2600029 -0.40324989 2.4345516 4.7487071 -375.34276 0 488100 -375.34289 -375.34289 1.9225848 4.2755418 2.1127934 -0.62058071 -375.34289 0 488200 -375.34289 -375.34289 0.10913532 0.48438575 -0.26975042 0.11277063 -375.34289 0 488300 -375.34289 -375.34289 0.037031515 0.048378739 0.036864185 0.025851622 -375.34289 0 488400 -375.34289 -375.34289 0.00078437313 0.0016843534 0.0012406062 -0.00057184023 -375.34289 0 488500 -375.34289 -375.34289 1.2892737e-05 5.9287006e-05 2.8828997e-05 -4.9437791e-05 -375.34289 0 488600 -375.34289 -375.34289 -8.6352364e-08 -1.2662884e-07 -8.0135433e-08 -5.2292825e-08 -375.34289 0 488682 -375.34289 -375.34289 -4.666869e-09 7.1295235e-09 -2.038302e-08 -7.471108e-10 -375.34289 0 Loop time of 0.988473 on 1 procs for 856 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 = -375.118773868 -375.342889028 -375.342889028 Force two-norm initial, final = 2.57746 2.89213e-11 Force max component initial, final = 2.03096 2.66099e-11 Final line search alpha, max atom move = 1 2.66099e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90004 | 0.90004 | 0.90004 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018681 | 0.018681 | 0.018681 | 0.0 | 1.89 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.10 Other | | 0.06859 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17566 ave 17566 max 17566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17566 Ave neighs/atom = 151.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488682 -375.0823 -375.0823 -21.775121 47.457487 -110.62349 -2.1593569 -375.0823 0 488700 -375.25408 -375.25408 449.74518 403.76191 1031.0664 -85.592783 -375.25408 0 488800 -375.27995 -375.27995 31.002429 86.717336 -53.265472 59.555422 -375.27995 0 488900 -375.28099 -375.28099 -5.4022787 -10.446363 -4.9431575 -0.817316 -375.28099 0 489000 -375.28103 -375.28103 3.5997257 4.8338781 4.4074284 1.5578707 -375.28103 0 489100 -375.28103 -375.28103 -0.03316085 -0.022403467 -0.03370819 -0.043370893 -375.28103 0 489200 -375.28103 -375.28103 8.9904653e-06 -7.3202416e-05 -9.9152809e-05 0.00019932662 -375.28103 0 489231 -375.28103 -375.28103 0.00010694094 0.00010799051 -8.3563138e-06 0.00022118863 -375.28103 0 Loop time of 0.625149 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.082300318 -375.281033201 -375.281033201 Force two-norm initial, final = 1.70662 3.79534e-07 Force max component initial, final = 1.08743 2.88061e-07 Final line search alpha, max atom move = 1 2.88061e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5692 | 0.5692 | 0.5692 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 1.91 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.10 Other | | 0.04326 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17506 ave 17506 max 17506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17506 Ave neighs/atom = 150.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489231 -375.09948 -375.09948 -120.67047 -93.866556 -75.731628 -192.41322 -375.09948 0 489300 -375.25783 -375.25783 -10.529263 -2.7996934 -16.212515 -12.575582 -375.25783 0 489400 -375.25967 -375.25967 -95.274204 -40.295292 -86.011205 -159.51611 -375.25967 0 489500 -375.26014 -375.26014 -1.6718411 -4.1082728 0.40428612 -1.3115366 -375.26014 0 489600 -375.26016 -375.26016 0.038554645 2.2592519 -0.25855307 -1.8850349 -375.26016 0 489700 -375.26017 -375.26017 -0.0037471624 -0.50723288 0.63972186 -0.14373047 -375.26017 0 489800 -375.26017 -375.26017 -0.49851485 -0.29929319 -0.29849529 -0.89775608 -375.26017 0 489900 -375.26017 -375.26017 0.11441338 0.050587241 0.22707894 0.065573959 -375.26017 0 490000 -375.26017 -375.26017 0.0029642439 0.0024760665 0.0046763695 0.0017402957 -375.26017 0 490100 -375.26017 -375.26017 1.7972568e-06 -5.3082387e-06 7.1866108e-06 3.5133984e-06 -375.26017 0 490200 -375.26017 -375.26017 -7.1881731e-09 -5.1096015e-09 -1.5802745e-08 -6.5217313e-10 -375.26017 0 490213 -375.26017 -375.26017 1.4595066e-08 1.1830456e-08 1.6513913e-08 1.5440828e-08 -375.26017 0 Loop time of 1.12154 on 1 procs for 982 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 = -375.099480301 -375.260167118 -375.260167118 Force two-norm initial, final = 1.72863 3.67224e-11 Force max component initial, final = 1.08475 2.15485e-11 Final line search alpha, max atom move = 1 2.15485e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 1.88 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.10 Other | | 0.08721 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17488 ave 17488 max 17488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17488 Ave neighs/atom = 150.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490213 -375.0747 -375.0747 217.32002 305.39702 -176.26959 522.83262 -375.0747 0 490300 -375.21696 -375.21696 -71.855251 -123.21812 -89.556795 -2.7908414 -375.21696 0 490400 -375.21806 -375.21806 -2.0124856 -7.7575788 -0.61110508 2.3312271 -375.21806 0 490500 -375.2181 -375.2181 -10.050599 -5.432065 -10.747043 -13.97269 -375.2181 0 490600 -375.2181 -375.2181 -1.1073773 -1.4648366 -0.73670386 -1.1205916 -375.2181 0 490700 -375.2181 -375.2181 0.26474896 0.26984537 -0.00080357904 0.52520509 -375.2181 0 490800 -375.2181 -375.2181 0.0081578256 0.043131523 0.010112719 -0.028770765 -375.2181 0 490900 -375.2181 -375.2181 0.064258834 0.024162714 0.13754327 0.031070517 -375.2181 0 491000 -375.2181 -375.2181 0.012330923 0.01009448 0.0031592423 0.023739048 -375.2181 0 491098 -375.2181 -375.2181 -5.9991858e-06 2.5090636e-05 -2.5675164e-05 -1.741303e-05 -375.2181 0 Loop time of 1.00493 on 1 procs for 885 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.074698252 -375.218104151 -375.218104151 Force two-norm initial, final = 1.79967 9.15145e-08 Force max component initial, final = 0.954775 3.35626e-08 Final line search alpha, max atom move = 1 3.35626e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91333 | 0.91333 | 0.91333 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018989 | 0.018989 | 0.018989 | 0.0 | 1.89 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.10 Other | | 0.07148 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17500 ave 17500 max 17500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17500 Ave neighs/atom = 150.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491098 -375.0122 -375.0122 281.33141 402.50821 -399.96786 841.45389 -375.0122 0 491100 -375.02145 -375.02145 447.25424 36.43638 2005.3841 -700.05778 -375.02145 0 491200 -375.16181 -375.16181 37.260335 14.995495 41.828092 54.957416 -375.16181 0 491300 -375.16283 -375.16283 -17.913017 -4.1733294 -10.597398 -38.968324 -375.16283 0 491400 -375.16293 -375.16293 -0.4076611 4.1905669 -6.7694425 1.3558923 -375.16293 0 491500 -375.16303 -375.16303 -1.3597368 -0.49843675 -3.1648499 -0.41592376 -375.16303 0 491600 -375.16303 -375.16303 -1.1524711 -5.2750499 -0.17913435 1.996771 -375.16303 0 491700 -375.16304 -375.16304 -1.4407883 -2.6738174 -0.60023222 -1.0483152 -375.16304 0 491800 -375.16304 -375.16304 0.033097557 -0.0078351197 0.32447515 -0.21734737 -375.16304 0 491900 -375.16304 -375.16304 0.048325088 0.08046586 0.15290942 -0.088400013 -375.16304 0 492000 -375.16304 -375.16304 -0.024917841 -0.036806987 -0.041650413 0.0037038769 -375.16304 0 492100 -375.16304 -375.16304 -0.065095184 -0.063160556 -0.033216148 -0.098908847 -375.16304 0 492200 -375.16304 -375.16304 -0.00021878837 0.0017113166 -0.00088244418 -0.0014852375 -375.16304 0 492300 -375.16304 -375.16304 -2.599542e-06 6.8364923e-05 -2.5972076e-05 -5.0191473e-05 -375.16304 0 492400 -375.16304 -375.16304 -3.3320242e-07 -3.8125721e-07 2.0782945e-06 -2.6966445e-06 -375.16304 0 492412 -375.16304 -375.16304 -3.248622e-06 -2.4263758e-06 -3.2912736e-06 -4.0282167e-06 -375.16304 0 Loop time of 1.50016 on 1 procs for 1314 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.012199881 -375.163040034 -375.163040034 Force two-norm initial, final = 2.03787 7.53541e-09 Force max component initial, final = 1.10047 5.25991e-09 Final line search alpha, max atom move = 1 5.25991e-09 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3599 | 1.3599 | 1.3599 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029826 | 0.029826 | 0.029826 | 0.0 | 1.99 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 0.10 Other | | 0.1087 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17490 ave 17490 max 17490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17490 Ave neighs/atom = 150.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492412 -374.97265 -374.97265 -19.860552 93.353791 -656.22966 503.29421 -374.97265 0 492500 -375.42836 -375.42836 282.49447 -1112.8726 809.1867 1151.1694 -375.42836 0 492600 -375.52623 -375.52623 87.060451 98.968486 218.34746 -56.134597 -375.52623 0 492700 -375.54602 -375.54602 -6.5175426 -15.271401 9.1680863 -13.449313 -375.54602 0 492800 -375.54682 -375.54682 -10.373615 -12.453985 6.1498414 -24.816701 -375.54682 0 492900 -375.54685 -375.54685 -0.19827568 0.42135041 -0.8626714 -0.15350606 -375.54685 0 493000 -375.54685 -375.54685 -0.093462212 -0.14745573 -0.12026614 -0.012664762 -375.54685 0 493100 -375.54685 -375.54685 -0.021290881 -0.045151428 -0.022485134 0.00376392 -375.54685 0 493107 -375.54685 -375.54685 0.0092947893 -0.0015622424 0.022579053 0.0068675578 -375.54685 0 Loop time of 0.838026 on 1 procs for 695 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 = -374.972647604 -375.54684671 -375.54684671 Force two-norm initial, final = 1.75152 3.34579e-05 Force max component initial, final = 0.858844 2.92689e-05 Final line search alpha, max atom move = 1 2.92689e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7302 | 0.7302 | 0.7302 | 0.0 | 87.13 Neigh | 0.0338 | 0.0338 | 0.0338 | 0.0 | 4.03 Comm | 0.01714 | 0.01714 | 0.01714 | 0.0 | 2.05 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.10 Other | | 0.05592 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17574 ave 17574 max 17574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17574 Ave neighs/atom = 151.5 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493107 -375.60023 -375.60023 16.4523 710.02636 -401.04454 -259.62492 -375.60023 0 493200 -375.79316 -375.79316 -35.998666 -37.339984 -45.569187 -25.086827 -375.79316 0 493300 -375.79521 -375.79521 -3.3317696 -8.9567968 -2.45333 1.4148182 -375.79521 0 493400 -375.79526 -375.79526 -0.71462999 -4.6954959 1.4418819 1.109724 -375.79526 0 493500 -375.79527 -375.79527 0.22911024 0.71954853 -1.155208 1.1229902 -375.79527 0 493600 -375.79527 -375.79527 0.0004572486 0.010348584 0.010069029 -0.019045867 -375.79527 0 493700 -375.79527 -375.79527 0.00061573354 -0.00011382786 0.0034460377 -0.0014850092 -375.79527 0 493740 -375.79527 -375.79527 -1.5976203e-05 0.00014954224 -0.00023493706 3.7466216e-05 -375.79527 0 Loop time of 0.720716 on 1 procs for 633 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 = -375.60023118 -375.795265446 -375.795265446 Force two-norm initial, final = 1.94679 5.51132e-07 Force max component initial, final = 0.9194 3.04197e-07 Final line search alpha, max atom move = 1 3.04197e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65731 | 0.65731 | 0.65731 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013525 | 0.013525 | 0.013525 | 0.0 | 1.88 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.11 Other | | 0.04896 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493740 -375.83134 -375.83134 211.9763 401.86684 -183.01218 417.07423 -375.83134 0 493800 -376.04366 -376.04366 35.781717 252.10067 -57.238168 -87.517348 -376.04366 0 493900 -376.05394 -376.05394 73.613876 129.1549 68.703869 22.982865 -376.05394 0 494000 -376.05454 -376.05454 -15.167517 -18.127167 -26.535731 -0.83965278 -376.05454 0 494100 -376.05456 -376.05456 -0.16809425 -0.15097901 -0.24877694 -0.10452681 -376.05456 0 494200 -376.05456 -376.05456 0.067857942 0.25598171 -0.31406361 0.26165573 -376.05456 0 494300 -376.05456 -376.05456 -0.09045888 -0.13001188 0.060947956 -0.20231271 -376.05456 0 494400 -376.05456 -376.05456 0.012652291 0.035664887 -0.057186529 0.059478514 -376.05456 0 494500 -376.05456 -376.05456 -0.0010001569 0.0010241537 -0.0021592454 -0.001865379 -376.05456 0 494524 -376.05456 -376.05456 -0.00010114751 -0.00044306903 -0.0029074827 0.0030471092 -376.05456 0 Loop time of 0.917401 on 1 procs for 784 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 = -375.831336934 -376.054560852 -376.054560852 Force two-norm initial, final = 1.80364 5.52049e-06 Force max component initial, final = 0.539436 3.9363e-06 Final line search alpha, max atom move = 1 3.9363e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83487 | 0.83487 | 0.83487 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018749 | 0.018749 | 0.018749 | 0.0 | 2.04 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.10 Other | | 0.0627 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17622 ave 17622 max 17622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17622 Ave neighs/atom = 151.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494524 -376.12727 -376.12727 -63.336006 -605.16584 -159.88775 575.04557 -376.12727 0 494600 -376.32053 -376.32053 -56.931033 113.84478 -270.6095 -14.028374 -376.32053 0 494700 -376.32252 -376.32252 26.508947 -1.9069493 53.73615 27.697642 -376.32252 0 494800 -376.3228 -376.3228 0.79241461 0.25419576 -0.33979172 2.4628398 -376.3228 0 494900 -376.3228 -376.3228 0.052694407 -0.096799118 0.050293013 0.20458933 -376.3228 0 495000 -376.3228 -376.3228 -0.00027565048 -0.00098607931 0.0014380798 -0.0012789519 -376.3228 0 495100 -376.3228 -376.3228 9.1234865e-07 2.5680038e-06 0.00018140148 -0.00018123244 -376.3228 0 495183 -376.3228 -376.3228 -4.4300089e-07 -2.0572119e-06 5.0382218e-07 2.2438705e-07 -376.3228 0 Loop time of 0.75409 on 1 procs for 659 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 = -376.127268506 -376.322796932 -376.322796932 Force two-norm initial, final = 1.78574 3.29522e-09 Force max component initial, final = 0.782564 2.66246e-09 Final line search alpha, max atom move = 1 2.66246e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68669 | 0.68669 | 0.68669 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015003 | 0.015003 | 0.015003 | 0.0 | 1.99 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.10 Other | | 0.05151 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17662 ave 17662 max 17662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17662 Ave neighs/atom = 152.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495183 -376.35916 -376.35916 -36.433799 -1172.9009 75.786911 987.8126 -376.35916 0 495200 -376.48355 -376.48355 12.766459 319.1645 -135.56539 -145.29973 -376.48355 0 495300 -376.50444 -376.50444 4.764448 -4.6801591 58.545845 -39.572342 -376.50444 0 495400 -376.505 -376.505 -13.717874 -14.590625 -12.4527 -14.110296 -376.505 0 495500 -376.50503 -376.50503 -3.3544283 -3.7436862 -4.1902338 -2.1293648 -376.50503 0 495600 -376.50503 -376.50503 -0.63192991 -0.23563813 -0.86243901 -0.7977126 -376.50503 0 495700 -376.50503 -376.50503 -0.00019178698 0.016910593 0.0015260366 -0.019011991 -376.50503 0 495707 -376.50503 -376.50503 0.0039418856 0.0019605013 0.0032694203 0.0065957352 -376.50503 0 Loop time of 0.622392 on 1 procs for 524 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 = -376.359156067 -376.505031487 -376.505031487 Force two-norm initial, final = 2.26769 1.23567e-05 Force max component initial, final = 1.51608 8.50409e-06 Final line search alpha, max atom move = 1 8.50409e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55325 | 0.55325 | 0.55325 | 0.0 | 88.89 Neigh | 0.011626 | 0.011626 | 0.011626 | 0.0 | 1.87 Comm | 0.011988 | 0.011988 | 0.011988 | 0.0 | 1.93 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.10 Other | | 0.04482 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17514 ave 17514 max 17514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17514 Ave neighs/atom = 150.983 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495707 -376.47301 -376.47301 -163.20221 -1203.9868 112.11009 602.27012 -376.47301 0 495800 -376.56087 -376.56087 -48.254754 -49.629502 -71.75921 -23.375549 -376.56087 0 495900 -376.56094 -376.56094 -2.2285181 0.48662013 -4.0203614 -3.1518129 -376.56094 0 496000 -376.56095 -376.56095 1.0992127 1.5492029 0.39657891 1.3518564 -376.56095 0 496100 -376.56095 -376.56095 -0.12496893 -0.27652583 -0.070871244 -0.027509702 -376.56095 0 496169 -376.56095 -376.56095 0.010732783 0.0079414332 0.013338778 0.010918138 -376.56095 0 Loop time of 0.530685 on 1 procs for 462 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 = -376.473007733 -376.560946538 -376.560946538 Force two-norm initial, final = 1.94245 2.47728e-05 Force max component initial, final = 1.55645 1.72228e-05 Final line search alpha, max atom move = 1 1.72228e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48495 | 0.48495 | 0.48495 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096767 | 0.0096767 | 0.0096767 | 0.0 | 1.82 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.10 Other | | 0.03547 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496169 -376.52276 -376.52276 -516.61792 -1332.1583 -13.319198 -204.37625 -376.52276 0 496200 -376.5964 -376.5964 175.22248 125.7978 182.84169 217.02796 -376.5964 0 496300 -376.60499 -376.60499 9.9916644 -9.8669113 11.011953 28.829951 -376.60499 0 496400 -376.60547 -376.60547 -0.44687766 -0.98370503 -7.7882796 7.4313516 -376.60547 0 496500 -376.60548 -376.60548 -1.8564653 -3.2162601 -1.6786236 -0.67451221 -376.60548 0 496600 -376.60548 -376.60548 -0.00098146256 -0.0016826004 0.0026506972 -0.0039124845 -376.60548 0 496605 -376.60548 -376.60548 5.1602675e-05 2.9442294e-05 0.00056836736 -0.00044300163 -376.60548 0 Loop time of 0.502288 on 1 procs for 436 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 = -376.522764962 -376.605481888 -376.605481888 Force two-norm initial, final = 1.9119 1.27976e-06 Force max component initial, final = 1.72091 7.31529e-07 Final line search alpha, max atom move = 1 7.31529e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4567 | 0.4567 | 0.4567 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095928 | 0.0095928 | 0.0095928 | 0.0 | 1.91 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.10 Other | | 0.03542 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496605 -376.67306 -376.67306 -418.0775 -541.51237 7.0849211 -719.80505 -376.67306 0 496700 -376.74583 -376.74583 -11.190948 8.8244506 -33.845053 -8.5522429 -376.74583 0 496800 -376.74615 -376.74615 -0.95662403 -5.5444999 -3.7412613 6.4158891 -376.74615 0 496900 -376.74616 -376.74616 0.9146306 0.062158432 2.3008724 0.380861 -376.74616 0 497000 -376.74617 -376.74617 -0.12166826 -0.13666699 -0.0223156 -0.20602218 -376.74617 0 497100 -376.74617 -376.74617 -0.055693974 -0.10272388 -0.027740701 -0.036617338 -376.74617 0 497200 -376.74617 -376.74617 -0.0097195751 -0.00076823941 -0.018459659 -0.0099308271 -376.74617 0 497300 -376.74617 -376.74617 -0.018739788 -0.021590713 -0.031792568 -0.0028360832 -376.74617 0 497400 -376.74617 -376.74617 -0.0033019441 -0.0023048805 -0.0043280385 -0.0032729135 -376.74617 0 497500 -376.74617 -376.74617 -1.6652093e-06 -6.3950041e-07 -4.7015113e-06 3.4538381e-07 -376.74617 0 497587 -376.74617 -376.74617 -3.4903056e-07 -3.7554017e-07 -3.3492452e-07 -3.36627e-07 -376.74617 0 Loop time of 1.1363 on 1 procs for 982 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 = -376.6730554 -376.746171155 -376.746171155 Force two-norm initial, final = 1.45128 7.81045e-10 Force max component initial, final = 0.927087 4.83284e-10 Final line search alpha, max atom move = 1 4.83284e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 1.91 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.10 Other | | 0.07912 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497587 -376.94796 -376.94796 -531.81475 226.00682 -147.48048 -1673.9706 -376.94796 0 497600 -377.00057 -377.00057 12.430312 132.94683 -170.3118 74.65591 -377.00057 0 497700 -377.01774 -377.01774 -8.0523032 -6.7297809 -12.257507 -5.1696222 -377.01774 0 497800 -377.01826 -377.01826 1.3738978 0.99837423 1.869349 1.25397 -377.01826 0 497900 -377.01826 -377.01826 0.10776998 -0.050019603 0.69885163 -0.32552209 -377.01826 0 498000 -377.01826 -377.01826 -4.6067225e-05 -0.00095365734 0.0013674497 -0.00055199399 -377.01826 0 498100 -377.01826 -377.01826 4.6583572e-06 -7.7968694e-05 4.317786e-05 4.8765905e-05 -377.01826 0 498115 -377.01826 -377.01826 -3.334188e-06 2.5208903e-05 1.0043994e-05 -4.5255461e-05 -377.01826 0 Loop time of 0.607421 on 1 procs for 528 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 = -376.947962728 -377.01825884 -377.01825884 Force two-norm initial, final = 2.35648 7.57273e-08 Force max component initial, final = 2.15013 5.82752e-08 Final line search alpha, max atom move = 1 5.82752e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54768 | 0.54768 | 0.54768 | 0.0 | 90.17 Neigh | 0.0037537 | 0.0037537 | 0.0037537 | 0.0 | 0.62 Comm | 0.01151 | 0.01151 | 0.01151 | 0.0 | 1.89 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.11 Other | | 0.04367 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2646 ave 2646 max 2646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 155.259 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498115 -377.22779 -377.22779 -221.46686 1632.0134 -11.42247 -2284.9915 -377.22779 0 498200 -377.32938 -377.32938 -34.964727 38.537005 -24.495729 -118.93546 -377.32938 0 498300 -377.33186 -377.33186 28.333835 35.486913 20.73836 28.776234 -377.33186 0 498400 -377.33197 -377.33197 11.464706 4.7392363 13.807091 15.847789 -377.33197 0 498500 -377.332 -377.332 -0.56643325 -0.35305028 -0.92816453 -0.41808494 -377.332 0 498600 -377.332 -377.332 -0.012909107 -0.025762744 -0.034701336 0.021736758 -377.332 0 498700 -377.332 -377.332 -0.003066423 -0.0068125575 -0.0043886754 0.0020019639 -377.332 0 498717 -377.332 -377.332 0.0023418758 0.013875192 -0.00021835222 -0.0066312125 -377.332 0 Loop time of 0.735569 on 1 procs for 602 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.227785834 -377.331996513 -377.331996513 Force two-norm initial, final = 3.72714 2.12381e-05 Force max component initial, final = 2.92917 1.76794e-05 Final line search alpha, max atom move = 1 1.76794e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64114 | 0.64114 | 0.64114 | 0.0 | 87.16 Neigh | 0.031835 | 0.031835 | 0.031835 | 0.0 | 4.33 Comm | 0.01451 | 0.01451 | 0.01451 | 0.0 | 1.97 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.10 Other | | 0.04725 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18048 ave 18048 max 18048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18048 Ave neighs/atom = 155.586 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498717 -377.43292 -377.43292 -125.54867 2442.7475 -40.095479 -2779.298 -377.43292 0 498800 -377.60769 -377.60769 44.129274 -0.90287429 69.472379 63.818319 -377.60769 0 498900 -377.60945 -377.60945 -0.72661826 23.981078 -12.141124 -14.019809 -377.60945 0 499000 -377.60979 -377.60979 1.4319346 -2.3956759 2.9006492 3.7908304 -377.60979 0 499100 -377.60979 -377.60979 -0.0084807814 0.42918352 -0.12304954 -0.33157633 -377.60979 0 499200 -377.60979 -377.60979 0.0094160733 0.0076686613 0.011215369 0.0093641899 -377.60979 0 499300 -377.60979 -377.60979 3.1386188e-05 3.6613913e-05 5.2937873e-05 4.6067758e-06 -377.60979 0 499382 -377.60979 -377.60979 5.4520971e-05 4.4579449e-05 8.3223273e-05 3.5760191e-05 -377.60979 0 Loop time of 0.812775 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.432917888 -377.609793679 -377.609793679 Force two-norm initial, final = 4.86597 1.33145e-07 Force max component initial, final = 3.5572 1.06352e-07 Final line search alpha, max atom move = 1 1.06352e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71603 | 0.71603 | 0.71603 | 0.0 | 88.10 Neigh | 0.027863 | 0.027863 | 0.027863 | 0.0 | 3.43 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 1.94 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.0522 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499382 -377.54778 -377.54778 350.99424 2654.8002 151.06755 -1752.885 -377.54778 0 499400 -377.74476 -377.74476 136.99855 165.87599 216.92984 28.189834 -377.74476 0 499500 -377.77673 -377.77673 29.69345 26.0147 59.916427 3.1492233 -377.77673 0 499600 -377.7781 -377.7781 3.6988664 -2.7648165 -5.069579 18.930995 -377.7781 0 499700 -377.77814 -377.77814 -0.58799587 -0.66042985 -1.3986209 0.29506319 -377.77814 0 499800 -377.77814 -377.77814 0.52304949 0.11797994 1.6570113 -0.20584274 -377.77814 0 499900 -377.77814 -377.77814 -0.13437936 0.54126566 -0.54202998 -0.40237375 -377.77814 0 500000 -377.77814 -377.77814 -0.15269056 -0.18166588 -0.25538152 -0.021024281 -377.77814 0 500100 -377.77814 -377.77814 0.0054489535 0.0072140781 -0.00017060861 0.0093033909 -377.77814 0 500200 -377.77814 -377.77814 -4.6145443e-06 -9.0212257e-05 9.0428194e-05 -1.405957e-05 -377.77814 0 500300 -377.77814 -377.77814 1.6225923e-08 2.0635572e-08 6.0153289e-09 2.2026868e-08 -377.77814 0 500375 -377.77814 -377.77814 4.0660187e-10 -3.9895311e-09 -1.3214976e-09 6.5308343e-09 -377.77814 0 Loop time of 1.15398 on 1 procs for 993 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 = -377.54778018 -377.778143518 -377.778143518 Force two-norm initial, final = 4.27056 1.40251e-11 Force max component initial, final = 3.39552 8.38106e-12 Final line search alpha, max atom move = 1 8.38106e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0504 | 1.0504 | 1.0504 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024085 | 0.024085 | 0.024085 | 0.0 | 2.09 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.10 Other | | 0.07806 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17926 ave 17926 max 17926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17926 Ave neighs/atom = 154.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500375 -377.52689 -377.52689 1168.8681 2933.7379 716.13054 -143.26413 -377.52689 0 500400 -377.72943 -377.72943 242.81533 368.02914 -348.63267 709.04952 -377.72943 0 500500 -377.74768 -377.74768 26.177588 23.930831 27.590441 27.011492 -377.74768 0 500600 -377.74929 -377.74929 21.33441 26.415423 18.031052 19.556756 -377.74929 0 500700 -377.7494 -377.7494 -0.21970042 -0.20898419 0.051626722 -0.5017438 -377.7494 0 500800 -377.7494 -377.7494 0.0031966928 0.0043702924 -0.0069433499 0.012163136 -377.7494 0 500900 -377.7494 -377.7494 4.3525753e-05 0.00011896628 -3.1034155e-06 1.471439e-05 -377.7494 0 501000 -377.7494 -377.7494 2.1975286e-06 3.9383802e-05 2.4218999e-06 -3.5213115e-05 -377.7494 0 501098 -377.7494 -377.7494 2.2501268e-08 1.3844852e-07 -5.4282328e-07 4.7187857e-07 -377.7494 0 Loop time of 0.830503 on 1 procs for 723 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.526890784 -377.749404833 -377.749404833 Force two-norm initial, final = 4.12183 1.88233e-09 Force max component initial, final = 3.75621 6.96736e-10 Final line search alpha, max atom move = 1 6.96736e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75745 | 0.75745 | 0.75745 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 1.86 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.10 Other | | 0.05662 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17920 ave 17920 max 17920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17920 Ave neighs/atom = 154.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501098 -377.18984 -377.18984 1644.4532 2246.5348 1494.224 1192.6009 -377.18984 0 501100 -377.20584 -377.20584 -380.53067 -1978.1041 672.69779 163.81427 -377.20584 0 501200 -377.44003 -377.44003 -9.8979624 -11.222957 -12.976948 -5.493982 -377.44003 0 501300 -377.44071 -377.44071 -2.5862925 10.635988 -15.321223 -3.0736433 -377.44071 0 501400 -377.44086 -377.44086 -1.7107096 -2.8365793 2.3655828 -4.6611325 -377.44086 0 501500 -377.44089 -377.44089 -0.23123082 -0.99561786 0.91615282 -0.61422742 -377.44089 0 501600 -377.44089 -377.44089 -0.13111936 0.16928387 -0.51468613 -0.047955809 -377.44089 0 501700 -377.44089 -377.44089 -0.23237033 0.58033745 -2.4112228 1.1337743 -377.44089 0 501800 -377.4409 -377.4409 0.39878712 0.84378965 0.54805725 -0.19548553 -377.4409 0 501900 -377.4409 -377.4409 -0.0032484484 -0.0069697247 0.01108371 -0.01385933 -377.4409 0 501917 -377.4409 -377.4409 -0.0012074103 0.021187577 0.011384052 -0.036193859 -377.4409 0 Loop time of 0.960786 on 1 procs for 819 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 = -377.189840076 -377.440895444 -377.440895444 Force two-norm initial, final = 4.13333 5.88531e-05 Force max component initial, final = 2.88354 4.65111e-05 Final line search alpha, max atom move = 1 4.65111e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87565 | 0.87565 | 0.87565 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018016 | 0.018016 | 0.018016 | 0.0 | 1.88 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0018632 | 0.0018632 | 0.0018632 | 0.0 | 0.19 Other | | 0.06508 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17878 ave 17878 max 17878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17878 Ave neighs/atom = 154.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501917 -376.60436 -376.60436 2142.3237 1554.8088 2030.5293 2841.6329 -376.60436 0 502000 -376.96573 -376.96573 -258.45611 -183.69044 -432.30202 -159.37586 -376.96573 0 502100 -376.97612 -376.97612 -32.85764 -48.237242 -6.4734671 -43.862212 -376.97612 0 502200 -376.97687 -376.97687 -1.3629576 0.39341381 0.24521917 -4.7275059 -376.97687 0 502300 -376.97687 -376.97687 -0.058633657 -0.35147396 1.1170917 -0.94151874 -376.97687 0 502400 -376.97688 -376.97688 0.063556363 -0.009425855 0.086201998 0.11389295 -376.97688 0 502500 -376.97688 -376.97688 0.014246989 0.014388775 0.027815226 0.0005369655 -376.97688 0 502600 -376.97688 -376.97688 0.0076281998 0.0050678803 0.010784231 0.0070324884 -376.97688 0 502700 -376.97688 -376.97688 -8.9829486e-06 -4.8885362e-05 -2.8030439e-07 2.221682e-05 -376.97688 0 502800 -376.97688 -376.97688 -8.5704801e-10 -2.3139325e-08 4.7932049e-08 -2.7363868e-08 -376.97688 0 502869 -376.97688 -376.97688 -9.3365735e-09 -6.8811075e-09 -1.5051458e-08 -6.0771553e-09 -376.97688 0 Loop time of 1.09044 on 1 procs for 952 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 = -376.604356298 -376.976875093 -376.976875093 Force two-norm initial, final = 5.36637 2.31538e-11 Force max component initial, final = 3.64997 1.93632e-11 Final line search alpha, max atom move = 1 1.93632e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99553 | 0.99553 | 0.99553 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019977 | 0.019977 | 0.019977 | 0.0 | 1.83 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.11 Other | | 0.07356 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17900 ave 17900 max 17900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17900 Ave neighs/atom = 154.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502869 -376.22113 -376.22113 2421.7593 1082.8737 1859.204 4323.2001 -376.22113 0 502900 -376.57881 -376.57881 146.8871 144.44006 53.142545 243.07871 -376.57881 0 503000 -376.63235 -376.63235 48.807828 15.86186 -136.98142 267.54304 -376.63235 0 503100 -376.6372 -376.6372 -6.3317168 -13.877402 -8.0153375 2.897589 -376.6372 0 503200 -376.63731 -376.63731 2.229509 1.6418103 2.8690487 2.177668 -376.63731 0 503300 -376.63733 -376.63733 0.38720887 0.62634694 0.50022739 0.035052278 -376.63733 0 503400 -376.63733 -376.63733 0.0052551939 0.0050735551 0.028715864 -0.018023837 -376.63733 0 503500 -376.63733 -376.63733 0.013832275 0.015220026 0.030329148 -0.0040523487 -376.63733 0 503600 -376.63733 -376.63733 -9.3191611e-07 1.9702609e-06 -1.0267318e-05 5.5013092e-06 -376.63733 0 503700 -376.63733 -376.63733 5.6375421e-08 5.9752259e-08 6.1082017e-08 4.8291986e-08 -376.63733 0 503800 -376.63733 -376.63733 -5.759822e-09 5.8268397e-12 -5.3546826e-09 -1.193061e-08 -376.63733 0 503850 -376.63733 -376.63733 6.918304e-10 2.7675334e-10 2.5812792e-09 -7.8254134e-10 -376.63733 0 Loop time of 1.15143 on 1 procs for 981 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 = -376.221132084 -376.637327446 -376.637327446 Force two-norm initial, final = 6.63693 4.97281e-12 Force max component initial, final = 5.55717 3.33177e-12 Final line search alpha, max atom move = 1 3.33177e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0477 | 1.0477 | 1.0477 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021279 | 0.021279 | 0.021279 | 0.0 | 1.85 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.10 Other | | 0.08107 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17864 ave 17864 max 17864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17864 Ave neighs/atom = 154 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503850 -376.17808 -376.17808 1529.6954 -320.61191 1011.2742 3898.4239 -376.17808 0 503900 -376.47565 -376.47565 224.47427 206.92497 205.33431 261.16354 -376.47565 0 504000 -376.48517 -376.48517 5.9503776 8.6507934 11.414371 -2.2140319 -376.48517 0 504100 -376.48544 -376.48544 -2.7281876 -5.0141699 -3.2748781 0.10448516 -376.48544 0 504200 -376.48545 -376.48545 0.99361238 1.1362082 3.7315431 -1.8869141 -376.48545 0 504300 -376.48545 -376.48545 -1.3993623 -1.1415999 -1.1880131 -1.8684739 -376.48545 0 504400 -376.48545 -376.48545 0.028201103 0.021301533 0.031104771 0.032197004 -376.48545 0 504418 -376.48545 -376.48545 -0.00061799282 -0.0017647337 -0.0072202795 0.0071310347 -376.48545 0 Loop time of 0.704123 on 1 procs for 568 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.178076957 -376.485452563 -376.485452563 Force two-norm initial, final = 5.62584 1.42291e-05 Force max component initial, final = 5.02312 9.3375e-06 Final line search alpha, max atom move = 1 9.3375e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59826 | 0.59826 | 0.59826 | 0.0 | 84.97 Neigh | 0.035035 | 0.035035 | 0.035035 | 0.0 | 4.98 Comm | 0.014303 | 0.014303 | 0.014303 | 0.0 | 2.03 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.09 Other | | 0.05576 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17556 ave 17556 max 17556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17556 Ave neighs/atom = 151.345 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504418 -376.24441 -376.24441 940.96648 -462.02956 135.223 3149.706 -376.24441 0 504500 -376.41756 -376.41756 -14.037494 -60.424802 188.87396 -170.56164 -376.41756 0 504600 -376.42141 -376.42141 43.98503 63.876657 72.516898 -4.438466 -376.42141 0 504700 -376.42242 -376.42242 -13.824684 -16.258511 -16.669554 -8.5459862 -376.42242 0 504800 -376.42259 -376.42259 4.0009964 4.6776549 0.74408988 6.5812445 -376.42259 0 504900 -376.42261 -376.42261 0.36054134 0.5503027 0.38646973 0.14485161 -376.42261 0 505000 -376.42261 -376.42261 -0.0090931478 -0.040603057 0.0033906634 0.0099329503 -376.42261 0 505100 -376.42261 -376.42261 0.0012456031 0.00071697718 0.0017219246 0.0012979075 -376.42261 0 505200 -376.42261 -376.42261 4.2046162e-08 3.5344387e-08 -2.0142167e-07 2.9221576e-07 -376.42261 0 505238 -376.42261 -376.42261 -3.3114704e-07 -2.3831123e-07 -5.0354107e-07 -2.5158881e-07 -376.42261 0 Loop time of 0.982243 on 1 procs for 820 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 = -376.244405667 -376.422607005 -376.422607005 Force two-norm initial, final = 4.43081 8.0556e-10 Force max component initial, final = 4.06843 6.52643e-10 Final line search alpha, max atom move = 1 6.52643e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.866 | 0.866 | 0.866 | 0.0 | 88.17 Neigh | 0.022461 | 0.022461 | 0.022461 | 0.0 | 2.29 Comm | 0.020352 | 0.020352 | 0.020352 | 0.0 | 2.07 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.10 Other | | 0.07229 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505238 -376.23971 -376.23971 51.711037 -1100.2114 -430.48529 1685.8298 -376.23971 0 505300 -376.32682 -376.32682 -53.544294 -39.407156 41.14474 -162.37047 -376.32682 0 505400 -376.3274 -376.3274 -0.37623339 -0.70944223 -2.8669976 2.4477397 -376.3274 0 505500 -376.32742 -376.32742 0.74192992 0.26487922 1.314531 0.64637958 -376.32742 0 505600 -376.32742 -376.32742 0.24299756 0.33233906 0.23585787 0.16079576 -376.32742 0 505700 -376.32742 -376.32742 0.0011917633 0.0022672677 -0.0032742886 0.0045823107 -376.32742 0 505800 -376.32742 -376.32742 -0.00064285589 -0.00060502589 -0.00075024898 -0.0005732928 -376.32742 0 505900 -376.32742 -376.32742 1.4828305e-07 1.8221987e-06 1.0817857e-06 -2.4591353e-06 -376.32742 0 506000 -376.32742 -376.32742 7.7193947e-07 2.2678049e-07 1.1061014e-06 9.8293647e-07 -376.32742 0 506063 -376.32742 -376.32742 -2.5432151e-09 -3.521378e-09 -2.6328022e-09 -1.475465e-09 -376.32742 0 Loop time of 0.953113 on 1 procs for 825 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 = -376.239708182 -376.327417944 -376.327417944 Force two-norm initial, final = 2.90045 7.25351e-12 Force max component initial, final = 2.18297 4.56538e-12 Final line search alpha, max atom move = 1 4.56538e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86913 | 0.86913 | 0.86913 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017693 | 0.017693 | 0.017693 | 0.0 | 1.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.10 Other | | 0.0652 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506063 -376.10879 -376.10879 -203.89026 -1068.5334 -471.68134 928.54398 -376.10879 0 506100 -376.17092 -376.17092 -5.1020069 -56.422922 -5.8359793 46.952881 -376.17092 0 506200 -376.1751 -376.1751 8.7697489 -0.50515298 10.991727 15.822673 -376.1751 0 506300 -376.17533 -376.17533 17.950096 8.7814311 26.336836 18.732022 -376.17533 0 506400 -376.17537 -376.17537 0.37864856 0.79480143 -0.34685213 0.68799638 -376.17537 0 506500 -376.17537 -376.17537 0.014186015 0.012122017 0.013208932 0.017227097 -376.17537 0 506600 -376.17537 -376.17537 5.4645558e-05 9.1844145e-05 9.8483622e-05 -2.6391093e-05 -376.17537 0 506695 -376.17537 -376.17537 -1.1517266e-05 -9.0124188e-06 -1.1338266e-05 -1.4201114e-05 -376.17537 0 Loop time of 0.732758 on 1 procs for 632 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 = -376.108788801 -376.175365579 -376.175365579 Force two-norm initial, final = 2.11455 2.64437e-08 Force max component initial, final = 1.38357 1.83779e-08 Final line search alpha, max atom move = 1 1.83779e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66866 | 0.66866 | 0.66866 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013639 | 0.013639 | 0.013639 | 0.0 | 1.86 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.10 Other | | 0.04958 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17600 ave 17600 max 17600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17600 Ave neighs/atom = 151.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506695 -375.91045 -375.91045 -12.187375 -433.17854 -18.033972 414.65039 -375.91045 0 506700 -375.93116 -375.93116 -188.95345 -318.39856 180.58394 -429.04572 -375.93116 0 506800 -375.99083 -375.99083 -69.747892 -47.523557 -27.198534 -134.52159 -375.99083 0 506900 -375.99234 -375.99234 0.24472516 -4.726527 8.7653151 -3.3046126 -375.99234 0 507000 -375.99258 -375.99258 -0.11197553 -0.88325645 0.33323401 0.21409585 -375.99258 0 507100 -375.99258 -375.99258 0.18206751 0.12588225 0.43089326 -0.010572975 -375.99258 0 507200 -375.99258 -375.99258 0.0051124601 -0.0043780282 0.017013586 0.0027018223 -375.99258 0 507207 -375.99258 -375.99258 -0.041998065 -0.041133769 -0.065452291 -0.019408133 -375.99258 0 Loop time of 0.579416 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.910449875 -375.992582006 -375.992582006 Force two-norm initial, final = 1.01457 0.000104558 Force max component initial, final = 0.560455 8.46447e-05 Final line search alpha, max atom move = 1 8.46447e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52596 | 0.52596 | 0.52596 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011109 | 0.011109 | 0.011109 | 0.0 | 1.92 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.10 Other | | 0.04165 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17672 ave 17672 max 17672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17672 Ave neighs/atom = 152.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507207 -375.75441 -375.75441 -106.66481 202.48309 246.19123 -768.66874 -375.75441 0 507300 -375.96373 -375.96373 -102.07129 -195.83954 -82.845823 -27.528519 -375.96373 0 507400 -375.96524 -375.96524 0.9960612 -8.9833727 7.1419117 4.8296446 -375.96524 0 507500 -375.96541 -375.96541 0.76987867 0.18291321 1.9618566 0.16486622 -375.96541 0 507600 -375.96541 -375.96541 0.0004107018 0.029780879 0.12834919 -0.15689796 -375.96541 0 507700 -375.96541 -375.96541 -0.003768773 0.0021306553 0.0088573089 -0.022294283 -375.96541 0 507761 -375.96541 -375.96541 0.00049992823 0.0054202459 -0.002095758 -0.0018247033 -375.96541 0 Loop time of 0.663995 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.754411058 -375.965413419 -375.965413419 Force two-norm initial, final = 1.31598 8.95315e-06 Force max component initial, final = 0.994795 7.01485e-06 Final line search alpha, max atom move = 1 7.01485e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58694 | 0.58694 | 0.58694 | 0.0 | 88.40 Neigh | 0.019468 | 0.019468 | 0.019468 | 0.0 | 2.93 Comm | 0.012962 | 0.012962 | 0.012962 | 0.0 | 1.95 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.09 Other | | 0.04392 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 154.362 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507761 -376.01081 -376.01081 -162.5625 596.69375 153.01985 -1237.4011 -376.01081 0 507800 -376.10196 -376.10196 11.182283 14.107519 -88.420269 107.8596 -376.10196 0 507900 -376.1051 -376.1051 10.306996 20.325809 7.0336525 3.5615277 -376.1051 0 508000 -376.10529 -376.10529 -2.5692938 -3.7322847 -0.03784552 -3.9377512 -376.10529 0 508100 -376.10531 -376.10531 -0.89262246 0.72659465 -5.2032856 1.7988236 -376.10531 0 508200 -376.10531 -376.10531 0.17811156 -0.21280866 0.44767066 0.29947269 -376.10531 0 508300 -376.10531 -376.10531 0.053117062 0.062746812 0.056998733 0.039605643 -376.10531 0 508400 -376.10531 -376.10531 0.024913897 0.0080216711 0.037747222 0.028972797 -376.10531 0 508500 -376.10531 -376.10531 0.00062983814 0.00047107325 -0.020955292 0.022373733 -376.10531 0 508600 -376.10531 -376.10531 2.0368292e-06 9.4336716e-05 -5.0433124e-05 -3.7793104e-05 -376.10531 0 508700 -376.10531 -376.10531 -8.5826601e-07 -2.0284529e-06 -5.7773277e-07 3.1387645e-08 -376.10531 0 508741 -376.10531 -376.10531 2.0446608e-07 1.1858245e-07 2.8452241e-07 2.1029337e-07 -376.10531 0 Loop time of 1.14401 on 1 procs for 980 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 = -376.01080777 -376.105309877 -376.105309877 Force two-norm initial, final = 1.99758 4.87258e-10 Force max component initial, final = 1.60142 3.6755e-10 Final line search alpha, max atom move = 1 3.6755e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0407 | 1.0407 | 1.0407 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02211 | 0.02211 | 0.02211 | 0.0 | 1.93 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.10 Other | | 0.07979 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17712 ave 17712 max 17712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17712 Ave neighs/atom = 152.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508741 -376.17029 -376.17029 -115.52139 1238.4565 206.85975 -1791.8804 -376.17029 0 508800 -376.26265 -376.26265 -159.64074 -186.54246 -244.62307 -47.756707 -376.26265 0 508900 -376.26552 -376.26552 -3.741537 -2.7186163 -8.2146187 -0.29137605 -376.26552 0 509000 -376.26571 -376.26571 0.12628451 0.58971847 0.77230184 -0.98316677 -376.26571 0 509100 -376.26571 -376.26571 0.43039288 0.46637644 0.50666074 0.31814146 -376.26571 0 509200 -376.26571 -376.26571 -0.0025319214 -0.0014341718 -0.0045148541 -0.0016467382 -376.26571 0 509284 -376.26571 -376.26571 -0.00098330174 -0.00024506575 -0.0016586235 -0.001046216 -376.26571 0 Loop time of 0.641865 on 1 procs for 543 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 = -376.170288383 -376.265713539 -376.265713539 Force two-norm initial, final = 3.01353 2.56252e-06 Force max component initial, final = 2.31661 2.14071e-06 Final line search alpha, max atom move = 1 2.14071e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58144 | 0.58144 | 0.58144 | 0.0 | 90.59 Neigh | 0.0033963 | 0.0033963 | 0.0033963 | 0.0 | 0.53 Comm | 0.011917 | 0.011917 | 0.011917 | 0.0 | 1.86 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.09 Other | | 0.04443 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17854 ave 17854 max 17854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17854 Ave neighs/atom = 153.914 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509284 -376.25795 -376.25795 -146.49908 1140.1175 303.64524 -1883.26 -376.25795 0 509300 -376.37624 -376.37624 -161.0521 139.27624 -401.12146 -221.31108 -376.37624 0 509400 -376.42099 -376.42099 8.9512888 -36.075875 19.008805 43.920936 -376.42099 0 509500 -376.42433 -376.42433 -12.51483 -35.910725 2.9539961 -4.5877622 -376.42433 0 509600 -376.42451 -376.42451 1.3530744 -0.18674582 0.26387399 3.9820949 -376.42451 0 509700 -376.42451 -376.42451 0.070352439 -0.00078981268 -0.017516493 0.22936362 -376.42451 0 509800 -376.42451 -376.42451 0.00018305011 0.00071027548 -0.00044302162 0.00028189646 -376.42451 0 509900 -376.42451 -376.42451 7.7320497e-05 9.795031e-05 3.9356025e-05 9.4655155e-05 -376.42451 0 510000 -376.42451 -376.42451 1.8261463e-06 2.3989892e-06 1.8180302e-06 1.2614194e-06 -376.42451 0 510100 -376.42451 -376.42451 -2.231166e-09 1.7525929e-08 -3.7328165e-11 -2.4182099e-08 -376.42451 0 510168 -376.42451 -376.42451 -2.5150246e-09 -2.8753247e-09 -3.2278302e-09 -1.4419189e-09 -376.42451 0 Loop time of 1.05763 on 1 procs for 884 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 = -376.257950188 -376.424505808 -376.424505808 Force two-norm initial, final = 3.1331 7.98941e-12 Force max component initial, final = 2.43183 4.15451e-12 Final line search alpha, max atom move = 1 4.15451e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92715 | 0.92715 | 0.92715 | 0.0 | 87.66 Neigh | 0.036958 | 0.036958 | 0.036958 | 0.0 | 3.49 Comm | 0.021038 | 0.021038 | 0.021038 | 0.0 | 1.99 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.03 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.10 Other | | 0.07112 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17670 ave 17670 max 17670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17670 Ave neighs/atom = 152.328 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510168 -376.4177 -376.4177 -288.98133 501.97607 469.97739 -1838.8974 -376.4177 0 510200 -376.5822 -376.5822 50.908715 -151.97396 241.85665 62.843456 -376.5822 0 510300 -376.58592 -376.58592 -2.8288615 -1.7778811 -1.0889168 -5.6197868 -376.58592 0 510400 -376.58596 -376.58596 -0.5249519 -0.20622753 1.3905206 -2.7591487 -376.58596 0 510500 -376.58596 -376.58596 -0.043346856 -0.22772173 0.17604223 -0.078361066 -376.58596 0 510600 -376.58596 -376.58596 -0.00036021886 -0.00019325865 -0.00017624906 -0.00071114887 -376.58596 0 510700 -376.58596 -376.58596 -1.4167874e-05 -2.0399891e-05 2.6348304e-05 -4.8452035e-05 -376.58596 0 510800 -376.58596 -376.58596 -2.6290507e-08 -2.4027283e-08 -3.4555044e-08 -2.0289194e-08 -376.58596 0 510851 -376.58596 -376.58596 5.3193096e-09 7.5110952e-09 6.141008e-09 2.3058256e-09 -376.58596 0 Loop time of 0.778793 on 1 procs for 683 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 = -376.417698327 -376.585962346 -376.585962346 Force two-norm initial, final = 2.90727 1.59768e-11 Force max component initial, final = 2.3682 9.66834e-12 Final line search alpha, max atom move = 1 9.66834e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70972 | 0.70972 | 0.70972 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01448 | 0.01448 | 0.01448 | 0.0 | 1.86 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.10 Other | | 0.05371 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510851 -376.52762 -376.52762 325.77023 1072.3368 585.65044 -680.67656 -376.52762 0 510900 -376.73577 -376.73577 -210.73058 -25.471706 -312.12883 -294.5912 -376.73577 0 511000 -376.73821 -376.73821 -15.151921 17.529722 -40.700888 -22.284597 -376.73821 0 511100 -376.73918 -376.73918 -5.5548479 -11.099572 3.2782957 -8.8432671 -376.73918 0 511200 -376.73921 -376.73921 -1.8839782 -2.3802313 -4.163878 0.89217484 -376.73921 0 511300 -376.73921 -376.73921 0.0653771 0.11352849 0.076566054 0.006036751 -376.73921 0 511400 -376.73921 -376.73921 0.036985691 0.042232619 0.044745481 0.023978972 -376.73921 0 511500 -376.73921 -376.73921 0.0014694316 0.00070405193 0.0020685047 0.0016357383 -376.73921 0 511600 -376.73921 -376.73921 1.304494e-07 1.0931069e-06 -5.757332e-06 5.0555732e-06 -376.73921 0 511700 -376.73921 -376.73921 2.9556819e-09 -2.9156023e-10 6.3193177e-09 2.8392881e-09 -376.73921 0 511746 -376.73921 -376.73921 4.8481939e-09 3.6731921e-09 1.3569412e-08 -2.6980223e-09 -376.73921 0 Loop time of 1.0479 on 1 procs for 895 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 = -376.527623398 -376.739211191 -376.739211191 Force two-norm initial, final = 2.39747 1.85549e-11 Force max component initial, final = 1.37959 1.74612e-11 Final line search alpha, max atom move = 1 1.74612e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95364 | 0.95364 | 0.95364 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020851 | 0.020851 | 0.020851 | 0.0 | 1.99 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.10 Other | | 0.07219 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511746 -376.50915 -376.50915 586.27126 629.78404 40.09833 1088.9314 -376.50915 0 511800 -376.53641 -376.53641 70.732318 65.137734 111.01992 36.039296 -376.53641 0 511900 -376.53699 -376.53699 -0.40154848 0.4846515 0.14529815 -1.8345951 -376.53699 0 512000 -376.53704 -376.53704 1.0963082 -0.41039366 3.1505559 0.54876219 -376.53704 0 512100 -376.53704 -376.53704 -0.89376849 -2.3808928 -0.31570282 0.015290184 -376.53704 0 512200 -376.53704 -376.53704 -0.39370906 -0.53567047 -0.46271431 -0.18274239 -376.53704 0 512300 -376.53704 -376.53704 -0.36887205 -0.33502141 -0.37356864 -0.39802611 -376.53704 0 512400 -376.53704 -376.53704 -0.33286623 -0.38942532 -0.50077569 -0.10839768 -376.53704 0 512500 -376.53704 -376.53704 -0.46507707 -0.77438196 -0.50132393 -0.11952532 -376.53704 0 512600 -376.53704 -376.53704 -0.021274598 0.041657778 -0.020565236 -0.084916335 -376.53704 0 512700 -376.53704 -376.53704 -0.0066117565 -0.0093296545 -0.0080445066 -0.0024611084 -376.53704 0 512800 -376.53704 -376.53704 -0.00026481273 -0.00051000741 0.00044464869 -0.00072907947 -376.53704 0 512900 -376.53704 -376.53704 5.6105189e-08 4.2253073e-08 1.4791298e-07 -2.1850487e-08 -376.53704 0 512997 -376.53704 -376.53704 1.6369831e-09 -1.1439049e-09 5.2112887e-09 8.4356563e-10 -376.53704 0 Loop time of 1.46561 on 1 procs for 1251 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 = -376.509150491 -376.537041304 -376.537041304 Force two-norm initial, final = 1.72272 7.91324e-12 Force max component initial, final = 1.4018 6.71824e-12 Final line search alpha, max atom move = 1 6.71824e-12 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3344 | 1.3344 | 1.3344 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029952 | 0.029952 | 0.029952 | 0.0 | 2.04 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.10 Other | | 0.09953 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512997 -376.48762 -376.48762 97.668852 402.70927 211.02136 -320.72408 -376.48762 0 513000 -376.58778 -376.58778 7.6828609 -2166.3935 3731.3597 -1541.9176 -376.58778 0 513100 -376.692 -376.692 -20.806869 4.4573252 -52.347866 -14.530067 -376.692 0 513200 -376.69249 -376.69249 -0.55664751 -2.6337529 -2.3273774 3.2911878 -376.69249 0 513300 -376.6925 -376.6925 3.4826227 3.9380468 3.7071176 2.8027038 -376.6925 0 513400 -376.6925 -376.6925 -0.00089145571 -0.0014819859 0.0027747161 -0.0039670974 -376.6925 0 513471 -376.6925 -376.6925 0.00062280578 0.00046694758 -0.00042642471 0.0018278945 -376.6925 0 Loop time of 0.550529 on 1 procs for 474 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 = -376.487616008 -376.692499479 -376.692499479 Force two-norm initial, final = 1.79443 2.49986e-06 Force max component initial, final = 0.575737 2.35211e-06 Final line search alpha, max atom move = 1 2.35211e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50186 | 0.50186 | 0.50186 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010143 | 0.010143 | 0.010143 | 0.0 | 1.84 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.0379 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513471 -376.61956 -376.61956 -191.94367 -783.80789 -30.606377 238.58326 -376.61956 0 513500 -376.80643 -376.80643 55.402607 36.59719 56.384569 73.226062 -376.80643 0 513600 -376.81107 -376.81107 -59.22198 -66.608314 -74.824682 -36.232943 -376.81107 0 513700 -376.81142 -376.81142 -1.8686777 -2.1876148 1.5940599 -5.0124783 -376.81142 0 513800 -376.81144 -376.81144 0.096426737 4.159872 -2.5285279 -1.3420639 -376.81144 0 513900 -376.81145 -376.81145 0.23803704 0.3705353 1.1243423 -0.78076646 -376.81145 0 514000 -376.81145 -376.81145 -0.00065033766 0.00019967059 -0.00021438352 -0.0019363001 -376.81145 0 514029 -376.81145 -376.81145 0.00040631249 -0.0015787675 -0.009213116 0.012010821 -376.81145 0 Loop time of 0.658233 on 1 procs for 558 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 = -376.619556751 -376.811445664 -376.811445664 Force two-norm initial, final = 1.93364 1.97367e-05 Force max component initial, final = 1.00965 1.54246e-05 Final line search alpha, max atom move = 1 1.54246e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60088 | 0.60088 | 0.60088 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012614 | 0.012614 | 0.012614 | 0.0 | 1.92 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.10 Other | | 0.04396 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514029 -376.68771 -376.68771 -66.117613 -1204.4621 -181.90887 1188.0182 -376.68771 0 514100 -376.86475 -376.86475 -64.000341 -74.964965 -65.877595 -51.158461 -376.86475 0 514200 -376.86592 -376.86592 -1.3742642 3.9955648 -4.919251 -3.1991064 -376.86592 0 514300 -376.86598 -376.86598 2.521948 -0.15290773 3.0964365 4.6223154 -376.86598 0 514400 -376.86599 -376.86599 -1.4019643 -1.4170054 -2.6832294 -0.10565792 -376.86599 0 514500 -376.86599 -376.86599 -0.0037043025 -0.0052779671 -0.0028494782 -0.0029854624 -376.86599 0 514600 -376.86599 -376.86599 -2.1317493e-05 -2.9149597e-06 -2.7449719e-05 -3.35878e-05 -376.86599 0 514618 -376.86599 -376.86599 -2.529407e-07 4.3280814e-07 -6.3850818e-07 -5.5312204e-07 -376.86599 0 Loop time of 0.680042 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.687705302 -376.865987487 -376.865987487 Force two-norm initial, final = 2.64771 3.14098e-09 Force max component initial, final = 1.55111 8.22622e-10 Final line search alpha, max atom move = 1 8.22622e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62046 | 0.62046 | 0.62046 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012556 | 0.012556 | 0.012556 | 0.0 | 1.85 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.10 Other | | 0.04623 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17754 ave 17754 max 17754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17754 Ave neighs/atom = 153.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514618 -376.68798 -376.68798 213.03338 -1002.6723 19.616121 1622.1563 -376.68798 0 514700 -376.82445 -376.82445 -71.460578 -26.952483 -126.74085 -60.688403 -376.82445 0 514800 -376.82493 -376.82493 -8.687872 4.4272733 -7.9004309 -22.590458 -376.82493 0 514900 -376.82497 -376.82497 -0.96751418 -1.4470269 -0.91061054 -0.54490508 -376.82497 0 515000 -376.82497 -376.82497 -0.010320524 0.0022864924 -0.016494986 -0.016753079 -376.82497 0 515100 -376.82497 -376.82497 -7.8594832e-05 -6.3188231e-05 -9.7621547e-05 -7.4974719e-05 -376.82497 0 515200 -376.82497 -376.82497 -1.9961548e-07 -1.8069419e-07 -1.4600762e-07 -2.7214464e-07 -376.82497 0 515241 -376.82497 -376.82497 2.8791249e-08 1.7871568e-08 3.0503739e-08 3.7998439e-08 -376.82497 0 Loop time of 0.719698 on 1 procs for 623 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 = -376.687979652 -376.824967523 -376.824967523 Force two-norm initial, final = 2.77131 6.73605e-11 Force max component initial, final = 2.08822 4.87638e-11 Final line search alpha, max atom move = 1 4.87638e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65512 | 0.65512 | 0.65512 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013525 | 0.013525 | 0.013525 | 0.0 | 1.88 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.12 Other | | 0.05008 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515241 -376.63858 -376.63858 465.98584 -897.04592 165.57104 2129.4324 -376.63858 0 515300 -376.75456 -376.75456 24.468609 -63.746721 169.09561 -31.943062 -376.75456 0 515400 -376.77113 -376.77113 1.7382428 50.121615 21.260681 -66.167567 -376.77113 0 515500 -376.77182 -376.77182 -5.1553158 -5.7390254 -3.746419 -5.980503 -376.77182 0 515600 -376.77185 -376.77185 -1.0951427 -1.3189155 -1.0907483 -0.87576436 -376.77185 0 515700 -376.77186 -376.77186 -0.93080974 -1.1998828 -0.1110802 -1.4814662 -376.77186 0 515800 -376.77186 -376.77186 -0.016792419 -0.0092339558 -0.0338547 -0.0072886019 -376.77186 0 515900 -376.77186 -376.77186 -0.059461207 -0.049733966 -0.12292153 -0.0057281255 -376.77186 0 516000 -376.77186 -376.77186 0.00017690968 0.0027055689 -0.00080930886 -0.001365531 -376.77186 0 516100 -376.77186 -376.77186 -2.8688987e-06 -6.2198504e-06 2.8822547e-05 -3.1209393e-05 -376.77186 0 516200 -376.77186 -376.77186 6.9840758e-08 2.1567296e-07 -2.3252855e-08 1.7102166e-08 -376.77186 0 516249 -376.77186 -376.77186 8.2852202e-09 1.1469975e-08 6.8142787e-09 6.571407e-09 -376.77186 0 Loop time of 1.14529 on 1 procs for 1008 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.638579285 -376.771855783 -376.771855783 Force two-norm initial, final = 3.17074 2.42162e-11 Force max component initial, final = 2.74047 1.47987e-11 Final line search alpha, max atom move = 1 1.47987e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021252 | 0.021252 | 0.021252 | 0.0 | 1.86 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.10 Other | | 0.07804 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516249 -376.65373 -376.65373 284.96877 -1068.7981 79.850172 1843.8542 -376.65373 0 516300 -376.7328 -376.7328 -419.95561 -490.06413 -540.51689 -229.28581 -376.7328 0 516400 -376.74564 -376.74564 10.007371 0.067981806 25.106419 4.8477127 -376.74564 0 516500 -376.74574 -376.74574 0.024877617 -1.2458657 -2.1654359 3.4859345 -376.74574 0 516600 -376.74574 -376.74574 0.07626581 0.011733867 0.072460999 0.14460256 -376.74574 0 516700 -376.74574 -376.74574 -0.002238436 -0.0095600835 0.0086251165 -0.005780341 -376.74574 0 516800 -376.74574 -376.74574 1.8319912e-05 -5.5703382e-05 -1.2680648e-05 0.00012334377 -376.74574 0 516900 -376.74574 -376.74574 5.5717406e-06 -9.8028155e-07 1.6876615e-05 8.1888852e-07 -376.74574 0 517000 -376.74574 -376.74574 -1.2462144e-07 -6.3227737e-07 1.9642573e-06 -1.7058442e-06 -376.74574 0 517100 -376.74574 -376.74574 2.1495436e-08 1.2103404e-08 2.7377404e-08 2.50055e-08 -376.74574 0 517131 -376.74574 -376.74574 -2.8794723e-10 7.3024728e-10 2.9483799e-10 -1.888927e-09 -376.74574 0 Loop time of 1.06437 on 1 procs for 882 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 = -376.653729421 -376.745741868 -376.745741868 Force two-norm initial, final = 2.8826 3.71315e-12 Force max component initial, final = 2.37605 2.42943e-12 Final line search alpha, max atom move = 1 2.42943e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97237 | 0.97237 | 0.97237 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019414 | 0.019414 | 0.019414 | 0.0 | 1.82 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.10 Other | | 0.07134 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17822 ave 17822 max 17822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17822 Ave neighs/atom = 153.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517131 -376.70357 -376.70357 356.70531 -442.57635 13.436393 1499.2559 -376.70357 0 517200 -376.75994 -376.75994 -23.690001 5.9874646 -16.412921 -60.644548 -376.75994 0 517300 -376.76158 -376.76158 -2.1949898 -2.0912229 -6.7097762 2.2160296 -376.76158 0 517400 -376.76163 -376.76163 -4.8487479 -4.0459627 -9.2146764 -1.2856045 -376.76163 0 517500 -376.76164 -376.76164 0.05544641 -0.35103555 -0.47399166 0.99136644 -376.76164 0 517600 -376.76164 -376.76164 -0.6099321 -0.10530157 -0.81855944 -0.90593529 -376.76164 0 517700 -376.76164 -376.76164 0.033465088 0.055277933 0.032215286 0.012902044 -376.76164 0 517800 -376.76164 -376.76164 0.008354696 0.0092475408 0.012512292 0.0033042552 -376.76164 0 517868 -376.76164 -376.76164 -0.00026366464 -0.00073863792 0.00010614505 -0.00015850106 -376.76164 0 Loop time of 0.84869 on 1 procs for 737 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 = -376.703573677 -376.761639192 -376.761639192 Force two-norm initial, final = 2.15407 1.05935e-06 Force max component initial, final = 1.93246 9.53098e-07 Final line search alpha, max atom move = 1 9.53098e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77211 | 0.77211 | 0.77211 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016058 | 0.016058 | 0.016058 | 0.0 | 1.89 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.10 Other | | 0.05957 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17758 ave 17758 max 17758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17758 Ave neighs/atom = 153.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517868 -376.80259 -376.80259 622.05831 297.03072 250.26158 1318.8826 -376.80259 0 517900 -376.83988 -376.83988 -25.416678 33.464142 34.965655 -144.67983 -376.83988 0 518000 -376.84191 -376.84191 -5.4137597 10.363575 12.594657 -39.199511 -376.84191 0 518100 -376.84198 -376.84198 -0.92431436 -2.0427945 -2.1965176 1.466369 -376.84198 0 518200 -376.84198 -376.84198 -0.55449956 -1.0081888 -0.45870518 -0.19660472 -376.84198 0 518300 -376.84198 -376.84198 -0.0070676088 -0.0036285713 -0.01255583 -0.0050184253 -376.84198 0 518400 -376.84198 -376.84198 -4.2507464e-06 -3.4010545e-06 -4.9052741e-06 -4.4459107e-06 -376.84198 0 518500 -376.84198 -376.84198 -4.2277882e-09 2.6550809e-09 5.0018157e-09 -2.0340261e-08 -376.84198 0 518567 -376.84198 -376.84198 -3.0390759e-10 -4.0471774e-10 4.0296886e-09 -4.5366936e-09 -376.84198 0 Loop time of 0.800517 on 1 procs for 699 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 = -376.802590675 -376.841982376 -376.841982376 Force two-norm initial, final = 1.91662 9.50033e-12 Force max component initial, final = 1.69998 5.8468e-12 Final line search alpha, max atom move = 1 5.8468e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73002 | 0.73002 | 0.73002 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01532 | 0.01532 | 0.01532 | 0.0 | 1.91 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.10 Other | | 0.05422 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 152.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518567 -376.90952 -376.90952 494.37535 673.08162 9.8677379 800.17669 -376.90952 0 518600 -376.94366 -376.94366 -55.843801 4.5322508 -79.021364 -93.04229 -376.94366 0 518700 -376.94497 -376.94497 1.8905496 -18.739724 -1.5523223 25.963695 -376.94497 0 518800 -376.94511 -376.94511 4.2338954 11.744772 2.3790198 -1.4221051 -376.94511 0 518900 -376.94513 -376.94513 1.0729115 0.37532478 1.1045344 1.7388753 -376.94513 0 519000 -376.94513 -376.94513 0.033854455 0.073671766 0.016713597 0.011178001 -376.94513 0 519100 -376.94513 -376.94513 -9.5352307e-05 -0.00023833219 -9.3099791e-05 4.5375062e-05 -376.94513 0 519144 -376.94513 -376.94513 1.7201271e-05 3.1249839e-05 -5.9381373e-06 2.6292111e-05 -376.94513 0 Loop time of 0.681527 on 1 procs for 577 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 = -376.909517535 -376.945130858 -376.945130858 Force two-norm initial, final = 1.52251 8.837e-08 Force max component initial, final = 1.03244 4.03339e-08 Final line search alpha, max atom move = 1 4.03339e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62259 | 0.62259 | 0.62259 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012396 | 0.012396 | 0.012396 | 0.0 | 1.82 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.10 Other | | 0.04575 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17658 ave 17658 max 17658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17658 Ave neighs/atom = 152.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519144 -376.9328 -376.9328 581.40547 1122.1969 -67.202933 689.2224 -376.9328 0 519200 -376.98627 -376.98627 5.3718041 11.142747 4.1149609 0.85770425 -376.98627 0 519300 -376.98688 -376.98688 -0.66237088 -0.9181722 -3.3625646 2.2936241 -376.98688 0 519400 -376.98689 -376.98689 1.737016 3.3497704 1.5925634 0.26871422 -376.98689 0 519500 -376.98689 -376.98689 -0.0010955261 -0.020419898 0.0078723309 0.009260989 -376.98689 0 519600 -376.98689 -376.98689 -5.4531244e-07 4.3217367e-06 -8.8548852e-09 -5.9488191e-06 -376.98689 0 519681 -376.98689 -376.98689 -1.3776301e-08 8.7310338e-09 -1.3427697e-08 -3.6632239e-08 -376.98689 0 Loop time of 0.621201 on 1 procs for 537 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 = -376.932796325 -376.986889877 -376.986889877 Force two-norm initial, final = 1.85097 7.07396e-11 Force max component initial, final = 1.44993 4.7419e-11 Final line search alpha, max atom move = 1 4.7419e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56609 | 0.56609 | 0.56609 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011659 | 0.011659 | 0.011659 | 0.0 | 1.88 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.10 Other | | 0.04271 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17678 ave 17678 max 17678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17678 Ave neighs/atom = 152.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519681 -376.85304 -376.85304 470.37815 1148.0771 -17.554395 280.61173 -376.85304 0 519700 -376.92621 -376.92621 253.20089 443.48027 -148.56796 464.69037 -376.92621 0 519800 -376.93454 -376.93454 -8.1656773 -11.334633 -11.772544 -1.3898552 -376.93454 0 519900 -376.93459 -376.93459 0.78505228 -1.8139329 2.3092637 1.859826 -376.93459 0 520000 -376.93459 -376.93459 1.8760287 0.11451291 4.320226 1.1933473 -376.93459 0 520100 -376.93459 -376.93459 0.016363002 0.068650681 -0.011885556 -0.0076761201 -376.93459 0 520200 -376.93459 -376.93459 -0.00013161579 0.0014094557 0.0031897667 -0.0049940697 -376.93459 0 520300 -376.93459 -376.93459 -3.0101861e-05 -2.552406e-05 -4.7044686e-05 -1.7736836e-05 -376.93459 0 520304 -376.93459 -376.93459 2.4273715e-05 4.806183e-05 6.7886818e-06 1.7970633e-05 -376.93459 0 Loop time of 0.712729 on 1 procs for 623 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 = -376.853044526 -376.934588645 -376.934588645 Force two-norm initial, final = 1.71021 9.79131e-08 Force max component initial, final = 1.4861 6.21118e-08 Final line search alpha, max atom move = 1 6.21118e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64939 | 0.64939 | 0.64939 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014237 | 0.014237 | 0.014237 | 0.0 | 2.00 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.10 Other | | 0.04827 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520304 -376.63467 -376.63467 760.37499 1517.4461 326.44643 437.23243 -376.63467 0 520400 -376.77399 -376.77399 -6.86684 -12.921577 6.5410943 -14.220037 -376.77399 0 520500 -376.77673 -376.77673 -9.7474658 -10.172268 -10.553905 -8.5162243 -376.77673 0 520600 -376.77687 -376.77687 -0.23052921 -4.3797962 12.219133 -8.5309241 -376.77687 0 520700 -376.77688 -376.77688 -0.11885758 -1.1789965 -1.0818775 1.9043012 -376.77688 0 520800 -376.77688 -376.77688 -0.011054042 -0.13879448 0.030334207 0.075298148 -376.77688 0 520900 -376.77688 -376.77688 0.00060621578 0.00042804344 0.00024935462 0.0011412493 -376.77688 0 521000 -376.77688 -376.77688 8.6908921e-06 -0.00010301243 0.00043642075 -0.00030733564 -376.77688 0 521100 -376.77688 -376.77688 4.1394531e-08 1.6312478e-07 -4.1195739e-07 3.7301619e-07 -376.77688 0 521181 -376.77688 -376.77688 -3.0871771e-09 -2.1870378e-09 -6.3480584e-09 -7.2643493e-10 -376.77688 0 Loop time of 1.0436 on 1 procs for 877 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 = -376.634671343 -376.776880099 -376.776880099 Force two-norm initial, final = 2.30011 1.14426e-11 Force max component initial, final = 1.96646 8.22821e-12 Final line search alpha, max atom move = 1 8.22821e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9514 | 0.9514 | 0.9514 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019169 | 0.019169 | 0.019169 | 0.0 | 1.84 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.09 Other | | 0.07189 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17676 ave 17676 max 17676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17676 Ave neighs/atom = 152.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521181 -376.37088 -376.37088 484.94496 741.05506 177.17611 536.6037 -376.37088 0 521200 -376.54351 -376.54351 -310.45016 -693.1152 -424.56472 186.32946 -376.54351 0 521300 -376.88674 -376.88674 -15.64183 -48.183935 -69.120612 70.379058 -376.88674 0 521400 -376.89782 -376.89782 29.040044 20.531626 35.090536 31.497969 -376.89782 0 521500 -376.89839 -376.89839 -1.6801886 6.8758942 -1.1876922 -10.728768 -376.89839 0 521600 -376.89846 -376.89846 0.29034427 -1.9191731 1.3811965 1.4090095 -376.89846 0 521700 -376.89846 -376.89846 0.34871381 0.88513256 -0.1006152 0.26162408 -376.89846 0 521800 -376.89846 -376.89846 -0.2403727 -0.34250139 -0.09720541 -0.28141129 -376.89846 0 521900 -376.89846 -376.89846 -0.010737347 -0.093448828 0.0090954383 0.052141348 -376.89846 0 522000 -376.89846 -376.89846 -0.0021977974 -0.0018318218 -0.0025262454 -0.0022353251 -376.89846 0 522100 -376.89846 -376.89846 -2.5646891e-05 -2.222627e-05 -2.3344461e-05 -3.1369944e-05 -376.89846 0 522200 -376.89846 -376.89846 -1.2324743e-07 1.2626369e-07 -2.9470069e-07 -2.0130529e-07 -376.89846 0 522300 -376.89846 -376.89846 1.5810941e-09 -1.9087805e-09 1.7267794e-08 -1.0615731e-08 -376.89846 0 522302 -376.89846 -376.89846 9.4805813e-09 7.2091426e-09 9.3009683e-09 1.1931633e-08 -376.89846 0 Loop time of 1.31526 on 1 procs for 1121 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 = -376.370880262 -376.898464592 -376.898464592 Force two-norm initial, final = 1.7421 2.27539e-11 Force max component initial, final = 0.96019 1.53834e-11 Final line search alpha, max atom move = 1 1.53834e-11 Iterations, force evaluations = 1121 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1858 | 1.1858 | 1.1858 | 0.0 | 90.16 Neigh | 0.012089 | 0.012089 | 0.012089 | 0.0 | 0.92 Comm | 0.02516 | 0.02516 | 0.02516 | 0.0 | 1.91 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.10 Other | | 0.09061 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522302 -376.48721 -376.48721 671.24119 345.27224 9.4151703 1659.0362 -376.48721 0 522400 -376.70248 -376.70248 -0.65028427 2.0437158 -0.30802361 -3.686545 -376.70248 0 522500 -376.70277 -376.70277 -10.064791 -32.528133 17.785532 -15.451773 -376.70277 0 522600 -376.70288 -376.70288 1.0261982 1.2555643 0.38328103 1.4397493 -376.70288 0 522700 -376.70289 -376.70289 -0.17737862 -0.098746512 -0.60287817 0.16948881 -376.70289 0 522800 -376.70289 -376.70289 -0.17774676 -0.15536682 -0.44486457 0.06699112 -376.70289 0 522900 -376.70289 -376.70289 -0.070900634 -0.11900089 -0.040582797 -0.053118214 -376.70289 0 523000 -376.70289 -376.70289 -0.0012680213 0.0054191995 -0.024939462 0.015716199 -376.70289 0 523100 -376.70289 -376.70289 3.9657717e-05 0.00014762197 -0.00030312447 0.00027447565 -376.70289 0 523200 -376.70289 -376.70289 1.4090691e-08 -1.1674641e-08 -4.7283774e-09 5.8675092e-08 -376.70289 0 523240 -376.70289 -376.70289 8.7535111e-09 5.8110025e-09 -3.0577838e-11 2.0480108e-08 -376.70289 0 Loop time of 1.09397 on 1 procs for 938 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 = -376.487213911 -376.702891634 -376.702891634 Force two-norm initial, final = 2.64777 3.06449e-11 Force max component initial, final = 2.14326 2.64893e-11 Final line search alpha, max atom move = 1 2.64893e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99199 | 0.99199 | 0.99199 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020713 | 0.020713 | 0.020713 | 0.0 | 1.89 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.10 Other | | 0.07997 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523240 -376.19359 -376.19359 893.31259 -366.24327 274.8276 2771.3534 -376.19359 0 523300 -376.40623 -376.40623 42.364703 40.895505 9.369269 76.829335 -376.40623 0 523400 -376.40921 -376.40921 12.126103 -6.6231156 47.697975 -4.6965512 -376.40921 0 523500 -376.40971 -376.40971 10.486364 9.4851194 17.514587 4.4593866 -376.40971 0 523600 -376.40977 -376.40977 0.65676267 1.7580831 2.2031131 -1.9909082 -376.40977 0 523700 -376.40978 -376.40978 0.47388562 0.27696812 1.3947001 -0.25001131 -376.40978 0 523800 -376.40978 -376.40978 0.20086827 0.13388616 0.063295338 0.4054233 -376.40978 0 523900 -376.40978 -376.40978 0.077092777 0.068180933 0.041990187 0.12110721 -376.40978 0 524000 -376.40978 -376.40978 0.0016288676 -0.0015573447 0.0028756936 0.003568254 -376.40978 0 524010 -376.40978 -376.40978 0.0014510395 0.0016731574 0.0015911107 0.0010888504 -376.40978 0 Loop time of 0.906609 on 1 procs for 770 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 = -376.193589171 -376.409776106 -376.409776106 Force two-norm initial, final = 3.98138 3.33355e-06 Force max component initial, final = 3.58216 2.1696e-06 Final line search alpha, max atom move = 1 2.1696e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82618 | 0.82618 | 0.82618 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016997 | 0.016997 | 0.016997 | 0.0 | 1.87 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.10 Other | | 0.06237 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524010 -375.91232 -375.91232 1298.6796 -123.46186 506.79452 3512.7061 -375.91232 0 524100 -376.18248 -376.18248 220.80949 330.30669 282.28175 49.840015 -376.18248 0 524200 -376.18619 -376.18619 1.9934289 4.4534814 2.8310649 -1.3042597 -376.18619 0 524300 -376.18658 -376.18658 1.0551677 -3.179182 1.8583017 4.4863833 -376.18658 0 524400 -376.18658 -376.18658 0.46561906 0.52586454 0.43738123 0.43361141 -376.18658 0 524500 -376.18658 -376.18658 0.0043657332 0.000225817 -0.0026854199 0.015556803 -376.18658 0 524571 -376.18658 -376.18658 -2.8322958e-05 0.00021051876 0.00012606406 -0.00042155169 -376.18658 0 Loop time of 0.677275 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 = -375.912324215 -376.186580327 -376.186580327 Force two-norm initial, final = 4.86492 8.78808e-07 Force max component initial, final = 4.55162 5.46896e-07 Final line search alpha, max atom move = 1 5.46896e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59013 | 0.59013 | 0.59013 | 0.0 | 87.13 Neigh | 0.027058 | 0.027058 | 0.027058 | 0.0 | 4.00 Comm | 0.013814 | 0.013814 | 0.013814 | 0.0 | 2.04 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.10 Other | | 0.04547 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17286 Ave neighs/atom = 149.017 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524571 -375.88129 -375.88129 1127.3156 97.802926 551.76816 2732.3757 -375.88129 0 524600 -376.01745 -376.01745 -48.243964 154.77663 -334.19911 34.690585 -376.01745 0 524700 -376.02035 -376.02035 -6.8027529 -1.3724832 -10.537762 -8.4980138 -376.02035 0 524800 -376.02039 -376.02039 -2.0563207 -2.4795859 1.6532222 -5.3425985 -376.02039 0 524900 -376.02039 -376.02039 -0.59323304 -1.5393482 -0.070091759 -0.17025921 -376.02039 0 525000 -376.02039 -376.02039 0.48477226 -0.092642215 0.52257922 1.0243798 -376.02039 0 525100 -376.02039 -376.02039 -0.011201371 -0.06406296 -0.035309378 0.065768226 -376.02039 0 525200 -376.02039 -376.02039 -0.049195693 -0.037870436 -0.054633046 -0.055083598 -376.02039 0 525300 -376.02039 -376.02039 0.0027055653 -0.0036132533 0.0030418402 0.0086881091 -376.02039 0 525400 -376.02039 -376.02039 -6.2343704e-08 2.3120519e-08 -5.8200045e-07 3.7184881e-07 -376.02039 0 525500 -376.02039 -376.02039 5.7857088e-10 -2.9880997e-09 4.5485138e-09 1.7529852e-10 -376.02039 0 525522 -376.02039 -376.02039 -3.9033481e-09 -2.0801161e-09 -8.6237558e-09 -1.0061725e-09 -376.02039 0 Loop time of 1.10481 on 1 procs for 951 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 = -375.881290328 -376.020393652 -376.020393652 Force two-norm initial, final = 3.89929 1.26889e-11 Force max component initial, final = 3.54493 1.12067e-11 Final line search alpha, max atom move = 1 1.12067e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02081 | 0.02081 | 0.02081 | 0.0 | 1.88 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.10 Other | | 0.07831 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525522 -375.78434 -375.78434 865.95983 35.553107 579.83241 1982.494 -375.78434 0 525600 -375.8961 -375.8961 5.0007533 -55.88043 60.372286 10.510405 -375.8961 0 525700 -375.8962 -375.8962 -0.34600653 3.8162071 1.6906788 -6.5449054 -375.8962 0 525800 -375.89621 -375.89621 0.32035183 0.48798691 0.26811451 0.20495405 -375.89621 0 525900 -375.89621 -375.89621 -0.066672505 -0.10712341 -0.50592548 0.41303137 -375.89621 0 526000 -375.89621 -375.89621 -0.062567496 -0.025650835 -0.11569427 -0.046357385 -375.89621 0 526100 -375.89621 -375.89621 -0.039908262 -0.074701828 -0.047764062 0.002741102 -375.89621 0 526200 -375.89621 -375.89621 -0.062481221 -0.06470693 -0.06185154 -0.060885193 -375.89621 0 526300 -375.89621 -375.89621 -0.00043704906 -0.00044726338 0.00070931638 -0.0015732002 -375.89621 0 526400 -375.89621 -375.89621 -2.4843172e-05 0.0001069281 -8.0629891e-05 -0.00010082772 -375.89621 0 526483 -375.89621 -375.89621 -5.0518718e-07 -3.3594884e-07 -6.2280489e-07 -5.5680781e-07 -375.89621 0 Loop time of 1.10069 on 1 procs for 961 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 = -375.784342186 -375.896206216 -375.896206216 Force two-norm initial, final = 2.98069 1.40254e-09 Force max component initial, final = 2.57645 8.10316e-10 Final line search alpha, max atom move = 1 8.10316e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0002 | 1.0002 | 1.0002 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021294 | 0.021294 | 0.021294 | 0.0 | 1.93 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.10 Other | | 0.07794 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526483 -375.69124 -375.69124 904.94969 764.19857 500.02666 1450.6239 -375.69124 0 526500 -375.7743 -375.7743 -85.891716 -143.25401 -240.99448 126.57334 -375.7743 0 526600 -375.78876 -375.78876 -2.1364604 -7.4120475 -0.12157801 1.1242445 -375.78876 0 526700 -375.78878 -375.78878 -3.0893596 -3.1418181 -1.1102306 -5.0160299 -375.78878 0 526800 -375.78878 -375.78878 -1.2915463 -1.0758358 -0.47444008 -2.3243631 -375.78878 0 526900 -375.78878 -375.78878 0.4274357 0.66170631 0.27022755 0.35037324 -375.78878 0 527000 -375.78878 -375.78878 -0.0099746608 -0.00012079301 -0.019336372 -0.010466817 -375.78878 0 527055 -375.78878 -375.78878 0.00025654533 0.00015627173 0.00020355421 0.00040981004 -375.78878 0 Loop time of 0.658414 on 1 procs for 572 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 = -375.691242578 -375.7887785 -375.7887785 Force two-norm initial, final = 2.49276 8.39873e-07 Force max component initial, final = 1.88765 5.34479e-07 Final line search alpha, max atom move = 1 5.34479e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5964 | 0.5964 | 0.5964 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012653 | 0.012653 | 0.012653 | 0.0 | 1.92 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.10 Other | | 0.04855 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 151.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527055 -375.52828 -375.52828 840.24001 1427.7404 449.91824 643.0614 -375.52828 0 527100 -375.6339 -375.6339 12.211694 95.896299 -104.95251 45.691291 -375.6339 0 527200 -375.63677 -375.63677 3.3193858 1.566137 -1.671575 10.063595 -375.63677 0 527300 -375.63687 -375.63687 3.0320375 3.9561665 1.9132523 3.2266937 -375.63687 0 527400 -375.63688 -375.63688 -0.28909866 -0.82272315 -0.38796406 0.34339123 -375.63688 0 527500 -375.63688 -375.63688 0.0016169788 0.006350997 -0.0014976488 -2.4116422e-06 -375.63688 0 527600 -375.63688 -375.63688 2.8563991e-06 8.2868373e-06 -6.2200834e-06 6.5024434e-06 -375.63688 0 527700 -375.63688 -375.63688 3.5830298e-07 5.326008e-07 6.2561949e-07 -8.3311363e-08 -375.63688 0 527790 -375.63688 -375.63688 -2.2478591e-09 7.6168414e-11 1.8596135e-09 -8.6793591e-09 -375.63688 0 Loop time of 0.829582 on 1 procs for 735 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.528280069 -375.636879784 -375.636879784 Force two-norm initial, final = 2.33175 1.70821e-11 Force max component initial, final = 1.8607 1.13448e-11 Final line search alpha, max atom move = 1 1.13448e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7543 | 0.7543 | 0.7543 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015895 | 0.015895 | 0.015895 | 0.0 | 1.92 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.10 Other | | 0.05841 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527790 -375.29234 -375.29234 808.52057 1817.3724 366.00133 242.18802 -375.29234 0 527800 -375.41856 -375.41856 -260.22752 -111.55964 147.00018 -816.1231 -375.41856 0 527900 -375.4416 -375.4416 -22.152039 -23.711792 20.657174 -63.401498 -375.4416 0 528000 -375.44197 -375.44197 -14.080066 -10.543565 -21.286988 -10.409646 -375.44197 0 528100 -375.44201 -375.44201 0.4661516 0.62809254 0.82409489 -0.053732626 -375.44201 0 528166 -375.44201 -375.44201 -0.082034785 -0.066193951 -0.095182258 -0.084728147 -375.44201 0 Loop time of 0.421047 on 1 procs for 376 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.292338117 -375.442011572 -375.442011572 Force two-norm initial, final = 2.65098 0.000200575 Force max component initial, final = 2.37101 0.000124208 Final line search alpha, max atom move = 1 0.000124208 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38241 | 0.38241 | 0.38241 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090079 | 0.0090079 | 0.0090079 | 0.0 | 2.14 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.09 Other | | 0.02916 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17586 ave 17586 max 17586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17586 Ave neighs/atom = 151.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528166 -375.08943 -375.08943 728.00537 1809.1946 236.18426 138.63726 -375.08943 0 528200 -375.2957 -375.2957 -16.547273 -30.35288 -137.46052 118.17158 -375.2957 0 528300 -375.3076 -375.3076 -94.606086 -10.609693 -78.162266 -195.0463 -375.3076 0 528400 -375.30803 -375.30803 18.660096 31.133386 13.490729 11.356175 -375.30803 0 528500 -375.30804 -375.30804 -0.86701782 -0.35998447 -0.54125468 -1.6998143 -375.30804 0 528600 -375.30804 -375.30804 -0.040650194 -0.048155525 -0.046350306 -0.027444751 -375.30804 0 528700 -375.30804 -375.30804 -7.7256476e-07 -6.3828994e-06 -2.0993696e-05 2.5058901e-05 -375.30804 0 528800 -375.30804 -375.30804 -1.4001513e-06 1.9513164e-07 -2.6384204e-06 -1.757165e-06 -375.30804 0 528867 -375.30804 -375.30804 4.8370983e-09 7.9784676e-09 -3.5056529e-09 1.003848e-08 -375.30804 0 Loop time of 0.802485 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.089432568 -375.308044607 -375.308044607 Force two-norm initial, final = 2.75997 2.36993e-11 Force max component initial, final = 2.36132 1.3124e-11 Final line search alpha, max atom move = 1 1.3124e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7303 | 0.7303 | 0.7303 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015351 | 0.015351 | 0.015351 | 0.0 | 1.91 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.11 Other | | 0.05582 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17604 ave 17604 max 17604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17604 Ave neighs/atom = 151.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528867 -375.04818 -375.04818 206.41223 677.56357 18.858953 -77.185844 -375.04818 0 528900 -375.23584 -375.23584 -177.38703 -435.97134 -141.64022 45.450469 -375.23584 0 529000 -375.24567 -375.24567 62.784762 1.8702914 96.254156 90.229838 -375.24567 0 529100 -375.24611 -375.24611 1.8930953 1.3398256 4.6356709 -0.29621071 -375.24611 0 529200 -375.24613 -375.24613 -0.0023801154 -1.4554937 1.0269006 0.42145277 -375.24613 0 529300 -375.24613 -375.24613 0.06323995 0.047740549 0.07679629 0.065183011 -375.24613 0 529400 -375.24613 -375.24613 2.7732634e-05 -0.0003191129 1.1073305e-05 0.0003912375 -375.24613 0 529500 -375.24613 -375.24613 -8.42861e-08 4.401143e-08 -4.1200446e-07 1.1513473e-07 -375.24613 0 529558 -375.24613 -375.24613 -5.883691e-09 -1.8615515e-08 4.7173549e-09 -3.7529125e-09 -375.24613 0 Loop time of 0.767997 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.048177106 -375.246126821 -375.246126821 Force two-norm initial, final = 1.83734 4.71966e-11 Force max component initial, final = 1.03075 2.43417e-11 Final line search alpha, max atom move = 1 2.43417e-11 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70031 | 0.70031 | 0.70031 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014354 | 0.014354 | 0.014354 | 0.0 | 1.87 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.10 Other | | 0.05242 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529558 -375.0637 -375.0637 -186.56207 -88.406613 -120.23424 -351.04535 -375.0637 0 529600 -375.22457 -375.22457 -146.73434 38.363395 -163.15491 -315.4115 -375.22457 0 529700 -375.22745 -375.22745 54.546529 64.727983 54.883536 44.028067 -375.22745 0 529800 -375.22777 -375.22777 0.099306551 -1.6346897 1.5610425 0.37156683 -375.22777 0 529900 -375.22778 -375.22778 -2.2339607 0.43873527 -4.0058133 -3.1348041 -375.22778 0 530000 -375.22778 -375.22778 0.078237653 0.029981845 0.088981897 0.11574922 -375.22778 0 530100 -375.22778 -375.22778 -0.0010562614 -8.701526e-05 -0.00071512804 -0.0023666408 -375.22778 0 530200 -375.22778 -375.22778 -2.4548138e-05 -2.4355754e-05 -3.1316461e-05 -1.79722e-05 -375.22778 0 530221 -375.22778 -375.22778 1.2414709e-06 6.2177471e-06 2.5566181e-06 -5.0499525e-06 -375.22778 0 Loop time of 0.76614 on 1 procs for 663 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 = -375.063702193 -375.227783266 -375.227783266 Force two-norm initial, final = 1.75281 1.46139e-08 Force max component initial, final = 1.05762 8.14032e-09 Final line search alpha, max atom move = 1 8.14032e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69676 | 0.69676 | 0.69676 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015436 | 0.015436 | 0.015436 | 0.0 | 2.01 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.10 Other | | 0.05304 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17518 ave 17518 max 17518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17518 Ave neighs/atom = 151.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530221 -375.0552 -375.0552 -78.328794 181.70763 -169.41658 -247.27743 -375.0552 0 530300 -375.19719 -375.19719 87.668431 83.553114 125.88048 53.571697 -375.19719 0 530400 -375.19795 -375.19795 -3.5878488 0.43478092 14.155743 -25.35407 -375.19795 0 530500 -375.19803 -375.19803 -5.4341694 0.41266255 -25.988654 9.273483 -375.19803 0 530600 -375.19806 -375.19806 0.12851167 0.20773545 0.015568734 0.16223082 -375.19806 0 530700 -375.19806 -375.19806 -0.16429763 -0.15695749 -0.22335761 -0.11257779 -375.19806 0 530800 -375.19806 -375.19806 0.0028265208 -0.015052064 -0.0019659905 0.025497617 -375.19806 0 530851 -375.19806 -375.19806 0.011532483 0.022593493 0.0031741045 0.0088298525 -375.19806 0 Loop time of 0.723668 on 1 procs for 630 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 = -375.055198143 -375.198062326 -375.198062326 Force two-norm initial, final = 1.69255 3.23048e-05 Force max component initial, final = 0.983327 2.95841e-05 Final line search alpha, max atom move = 1 2.95841e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65984 | 0.65984 | 0.65984 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013837 | 0.013837 | 0.013837 | 0.0 | 1.91 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.10 Other | | 0.04915 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17510 ave 17510 max 17510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17510 Ave neighs/atom = 150.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530851 -375.01502 -375.01502 263.24208 551.11625 -279.50588 518.11588 -375.01502 0 530900 -375.15865 -375.15865 -67.548673 -128.26328 -11.240859 -63.141875 -375.15865 0 531000 -375.15973 -375.15973 -3.1092054 -1.0662882 -6.6873233 -1.5740046 -375.15973 0 531100 -375.21324 -375.21324 869.57898 928.57154 545.60999 1134.5554 -375.21324 0 531200 -375.23964 -375.23964 -117.16428 -92.602262 -228.85614 -30.03445 -375.23964 0 531300 -375.25454 -375.25454 3.0725884 -1.6215648 0.78821778 10.051112 -375.25454 0 531400 -375.25486 -375.25486 -1.0899571 -0.30956185 -4.783602 1.8232925 -375.25486 0 531500 -375.25491 -375.25491 0.80009006 0.87892891 1.9317374 -0.41039609 -375.25491 0 531600 -375.25491 -375.25491 0.0082295159 0.017635889 0.00093095016 0.0061217083 -375.25491 0 531700 -375.25491 -375.25491 -2.1797758e-05 -0.00012822163 -0.00014703318 0.00020986153 -375.25491 0 531800 -375.25491 -375.25491 -1.7918133e-05 -9.3320702e-06 -7.4677455e-06 -3.6954584e-05 -375.25491 0 531900 -375.25491 -375.25491 -3.2449596e-09 -4.5099683e-08 1.9293723e-08 1.6071082e-08 -375.25491 0 531990 -375.25491 -375.25491 1.7442216e-08 2.574204e-08 1.6458272e-08 1.0126335e-08 -375.25491 0 Loop time of 1.37169 on 1 procs for 1139 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 = -375.015015315 -375.254906176 -375.254906176 Force two-norm initial, final = 1.88789 4.6947e-11 Force max component initial, final = 0.873575 3.32702e-11 Final line search alpha, max atom move = 1 3.32702e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2067 | 1.2067 | 1.2067 | 0.0 | 87.97 Neigh | 0.040961 | 0.040961 | 0.040961 | 0.0 | 2.99 Comm | 0.026856 | 0.026856 | 0.026856 | 0.0 | 1.96 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.10 Other | | 0.09558 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17884 ave 17884 max 17884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17884 Ave neighs/atom = 154.172 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531990 -375.25601 -375.25601 -287.21258 486.23428 -576.91927 -770.95276 -375.25601 0 532000 -375.41538 -375.41538 -162.944 -500.22467 50.355546 -38.962866 -375.41538 0 532100 -375.46098 -375.46098 -39.069836 12.112093 -103.67155 -25.650053 -375.46098 0 532200 -375.46571 -375.46571 -9.0379503 -8.4187025 -11.745163 -6.9499859 -375.46571 0 532300 -375.46599 -375.46599 8.6942598 4.6233854 14.359449 7.0999452 -375.46599 0 532400 -375.46606 -375.46606 -0.35884188 -0.27581271 -0.53772931 -0.26298363 -375.46606 0 532500 -375.46606 -375.46606 -0.0055223489 -0.0047652741 -0.014502402 0.0027006294 -375.46606 0 532600 -375.46606 -375.46606 -0.00021835698 -0.00017174882 -0.00053812759 5.4805487e-05 -375.46606 0 532700 -375.46606 -375.46606 -8.2606836e-06 -1.4865208e-05 -7.3428138e-06 -2.5740293e-06 -375.46606 0 532738 -375.46606 -375.46606 2.5728242e-08 3.8853046e-08 3.2872381e-09 3.5044443e-08 -375.46606 0 Loop time of 0.861501 on 1 procs for 748 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 = -375.25600779 -375.466064083 -375.466064083 Force two-norm initial, final = 2.1893 1.41964e-09 Force max component initial, final = 0.999256 4.44943e-10 Final line search alpha, max atom move = 1 4.44943e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78487 | 0.78487 | 0.78487 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016253 | 0.016253 | 0.016253 | 0.0 | 1.89 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.10 Other | | 0.05938 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17630 ave 17630 max 17630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17630 Ave neighs/atom = 151.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532738 -375.51456 -375.51456 -235.1822 639.13189 -657.44762 -687.23086 -375.51456 0 532800 -375.70358 -375.70358 43.911016 24.005702 1.5575672 106.16978 -375.70358 0 532900 -375.7079 -375.7079 -10.027795 4.7221075 -12.159374 -22.646119 -375.7079 0 533000 -375.7083 -375.7083 -4.7061664 -6.6800222 -6.5559414 -0.88253554 -375.7083 0 533100 -375.70831 -375.70831 -1.321759 -0.47181727 -3.5362708 0.042811132 -375.70831 0 533200 -375.70831 -375.70831 -0.0076117662 -0.0037883271 -0.015165421 -0.0038815508 -375.70831 0 533282 -375.70831 -375.70831 -0.0032393595 -0.0018160899 -0.0032597221 -0.0046422665 -375.70831 0 Loop time of 0.618121 on 1 procs for 544 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 = -375.514556603 -375.708308201 -375.708308201 Force two-norm initial, final = 2.2066 7.73758e-06 Force max component initial, final = 0.890065 6.01189e-06 Final line search alpha, max atom move = 1 6.01189e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56095 | 0.56095 | 0.56095 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011804 | 0.011804 | 0.011804 | 0.0 | 1.91 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.10 Other | | 0.04462 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533282 -375.72865 -375.72865 -34.186797 337.32581 -463.65058 23.764378 -375.72865 0 533300 -375.92543 -375.92543 86.542671 387.10464 -169.11473 41.638109 -375.92543 0 533400 -375.95065 -375.95065 -32.47274 33.922117 -43.116197 -88.224142 -375.95065 0 533500 -375.95193 -375.95193 1.6719685 10.130207 0.79727929 -5.9115805 -375.95193 0 533600 -375.95194 -375.95194 -0.57518601 -0.028753997 1.5313106 -3.2281146 -375.95194 0 533700 -375.95194 -375.95194 0.024644045 0.039737207 -0.010166473 0.044361403 -375.95194 0 533800 -375.95194 -375.95194 -2.1396671e-05 -0.00017105927 0.00032865377 -0.00022178451 -375.95194 0 533860 -375.95194 -375.95194 -7.0010981e-06 -6.1567095e-06 -3.2558179e-05 1.7711595e-05 -375.95194 0 Loop time of 0.663293 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.72865345 -375.951942287 -375.951942287 Force two-norm initial, final = 1.8061 4.90948e-08 Force max component initial, final = 0.599952 4.21489e-08 Final line search alpha, max atom move = 1 4.21489e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60483 | 0.60483 | 0.60483 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012489 | 0.012489 | 0.012489 | 0.0 | 1.88 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.10 Other | | 0.04521 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17636 Ave neighs/atom = 152.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533860 -375.98692 -375.98692 36.631993 -373.90475 -139.52411 623.32483 -375.98692 0 533900 -376.19308 -376.19308 -414.47824 -325.64402 -511.4694 -406.3213 -376.19308 0 534000 -376.20933 -376.20933 52.505425 22.489376 120.17867 14.848228 -376.20933 0 534100 -376.21022 -376.21022 4.9425 6.6423437 -2.8299686 11.015125 -376.21022 0 534200 -376.21024 -376.21024 -0.3270311 -1.773597 -0.62362566 1.4161293 -376.21024 0 534300 -376.21024 -376.21024 0.021762073 0.024746291 0.0040386367 0.036501292 -376.21024 0 534400 -376.21024 -376.21024 0.0091207201 0.012717121 -0.0008282761 0.015473315 -376.21024 0 534500 -376.21024 -376.21024 0.00049106978 7.5305138e-05 0.00075251769 0.0006453865 -376.21024 0 534600 -376.21024 -376.21024 2.4468548e-07 -7.8671157e-07 6.8722584e-06 -5.3514904e-06 -376.21024 0 534700 -376.21024 -376.21024 -5.2577414e-09 -1.1594308e-08 -8.5557085e-10 -3.3233457e-09 -376.21024 0 534733 -376.21024 -376.21024 4.8107055e-09 9.146914e-09 -1.6363157e-09 6.9215184e-09 -376.21024 0 Loop time of 1.01693 on 1 procs for 873 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 = -375.98692312 -376.210238555 -376.210238555 Force two-norm initial, final = 1.79687 1.69824e-11 Force max component initial, final = 0.806039 1.1838e-11 Final line search alpha, max atom move = 1 1.1838e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91947 | 0.91947 | 0.91947 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02344 | 0.02344 | 0.02344 | 0.0 | 2.30 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.10 Other | | 0.07283 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17658 ave 17658 max 17658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17658 Ave neighs/atom = 152.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534733 -376.26631 -376.26631 -23.719779 -981.75936 -34.229387 944.82941 -376.26631 0 534800 -376.42779 -376.42779 -12.474843 -42.343898 63.680857 -58.761489 -376.42779 0 534900 -376.43167 -376.43167 9.2501836 8.846473 8.7977151 10.106363 -376.43167 0 535000 -376.43177 -376.43177 -3.1379469 -2.8167135 -2.4204768 -4.1766503 -376.43177 0 535100 -376.43179 -376.43179 0.54597694 0.34285735 0.97552273 0.31955075 -376.43179 0 535200 -376.4318 -376.4318 0.0036424431 -0.052127831 0.060775046 0.0022801138 -376.4318 0 535279 -376.4318 -376.4318 -0.00094696941 -0.0053738764 0.0018729863 0.00065998191 -376.4318 0 Loop time of 0.613124 on 1 procs for 546 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.266305872 -376.431795199 -376.431795199 Force two-norm initial, final = 2.15092 7.49969e-06 Force max component initial, final = 1.26913 6.96152e-06 Final line search alpha, max atom move = 1 6.96152e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54789 | 0.54789 | 0.54789 | 0.0 | 89.36 Neigh | 0.010846 | 0.010846 | 0.010846 | 0.0 | 1.77 Comm | 0.011862 | 0.011862 | 0.011862 | 0.0 | 1.93 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.10 Other | | 0.04185 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17806 ave 17806 max 17806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17806 Ave neighs/atom = 153.5 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535279 -376.42639 -376.42639 -57.426793 -1158.2896 47.056227 938.95299 -376.42639 0 535300 -376.52119 -376.52119 -18.591872 -107.70159 -99.086511 151.01249 -376.52119 0 535400 -376.53045 -376.53045 -2.5993761 -2.3414027 5.159639 -10.616365 -376.53045 0 535500 -376.53047 -376.53047 -0.81459227 -1.2977545 -0.26357594 -0.88244641 -376.53047 0 535600 -376.53047 -376.53047 -0.1685461 0.062367463 -0.21101725 -0.35698851 -376.53047 0 535700 -376.53047 -376.53047 0.034587814 0.053741489 0.010794774 0.039227179 -376.53047 0 535800 -376.53047 -376.53047 0.012079388 -0.0016793237 0.025874152 0.012043335 -376.53047 0 535900 -376.53047 -376.53047 -3.3123607e-05 -0.00035058675 0.0001307184 0.00012049753 -376.53047 0 535979 -376.53047 -376.53047 6.9280325e-06 1.0932519e-05 2.1829859e-05 -1.1978281e-05 -376.53047 0 Loop time of 0.810579 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.426394764 -376.530472477 -376.530472477 Force two-norm initial, final = 2.14011 4.00217e-08 Force max component initial, final = 1.49748 2.81942e-08 Final line search alpha, max atom move = 1 2.81942e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73553 | 0.73553 | 0.73553 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018802 | 0.018802 | 0.018802 | 0.0 | 2.32 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.10 Other | | 0.05529 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535979 -376.48235 -376.48235 -185.71154 -1214.8227 139.92985 517.75824 -376.48235 0 536000 -376.5494 -376.5494 21.889377 34.49079 -11.899282 43.076623 -376.5494 0 536100 -376.55674 -376.55674 -3.0988434 -1.9066958 -7.4270919 0.037257431 -376.55674 0 536200 -376.55705 -376.55705 -5.7962195 -10.346042 1.1843638 -8.2269803 -376.55705 0 536300 -376.55705 -376.55705 0.78358203 1.3629186 -0.21996142 1.2077889 -376.55705 0 536400 -376.55705 -376.55705 -0.024753056 -0.22614776 0.11780202 0.034086582 -376.55705 0 536500 -376.55705 -376.55705 -0.0077890227 -0.011829417 -0.0072444467 -0.0042932046 -376.55705 0 536600 -376.55705 -376.55705 -8.1221303e-05 -0.00038121271 0.00014019067 -2.641872e-06 -376.55705 0 536646 -376.55705 -376.55705 -0.00020489031 -0.00042988627 -7.2361006e-05 -0.00011242365 -376.55705 0 Loop time of 0.809067 on 1 procs for 667 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 = -376.482353566 -376.557053958 -376.557053958 Force two-norm initial, final = 1.90474 5.9006e-07 Force max component initial, final = 1.56954 5.56391e-07 Final line search alpha, max atom move = 1 5.56391e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73701 | 0.73701 | 0.73701 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 1.84 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.10 Other | | 0.05615 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536646 -376.57192 -376.57192 -368.54374 -867.41117 -0.3320829 -237.88796 -376.57192 0 536700 -376.63276 -376.63276 76.35816 137.38093 31.259776 60.433779 -376.63276 0 536800 -376.63346 -376.63346 4.2292742 1.7908624 7.6918483 3.2051118 -376.63346 0 536900 -376.63347 -376.63347 0.053977357 0.74349886 -0.70843598 0.12686919 -376.63347 0 537000 -376.63347 -376.63347 0.17736685 0.18297523 0.11505579 0.23406954 -376.63347 0 537100 -376.63347 -376.63347 -0.15758591 -0.1979772 -0.11826084 -0.15651969 -376.63347 0 537200 -376.63347 -376.63347 -0.00061715251 0.017763006 0.013872354 -0.033486818 -376.63347 0 537300 -376.63347 -376.63347 0.0037792876 0.0022299282 0.0038398557 0.0052680789 -376.63347 0 537400 -376.63347 -376.63347 -2.5274009e-07 5.635947e-07 1.9957762e-06 -3.3175911e-06 -376.63347 0 537500 -376.63347 -376.63347 6.7853692e-08 -3.4521584e-08 9.6112401e-08 1.4197026e-07 -376.63347 0 537600 -376.63347 -376.63347 6.5236498e-09 1.4929671e-09 1.6101245e-08 1.9767373e-09 -376.63347 0 537700 -376.63347 -376.63347 5.6778632e-10 2.6271394e-09 6.2101807e-09 -7.133961e-09 -376.63347 0 537721 -376.63347 -376.63347 1.6229568e-08 2.1918487e-08 1.2948932e-08 1.3821284e-08 -376.63347 0 Loop time of 1.26279 on 1 procs for 1075 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 = -376.571921974 -376.633474034 -376.633474034 Force two-norm initial, final = 1.42826 3.81471e-11 Force max component initial, final = 1.11852 2.82786e-11 Final line search alpha, max atom move = 1 2.82786e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1449 | 1.1449 | 1.1449 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024753 | 0.024753 | 0.024753 | 0.0 | 1.96 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.10 Other | | 0.09163 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537721 -376.7554 -376.7554 -521.20806 -78.153149 -153.48995 -1331.9811 -376.7554 0 537800 -376.82184 -376.82184 -2.0496559 66.747091 -35.639081 -37.256977 -376.82184 0 537900 -376.82257 -376.82257 -4.7418435 -8.6042311 -4.4155642 -1.2057351 -376.82257 0 538000 -376.82259 -376.82259 -0.046307994 2.5557121 -4.4712819 1.7766458 -376.82259 0 538100 -376.82259 -376.82259 0.060966322 0.022104355 0.074237008 0.086557604 -376.82259 0 538200 -376.82259 -376.82259 0.017626399 0.058949455 0.011426215 -0.017496472 -376.82259 0 538300 -376.82259 -376.82259 0.0061236179 0.0049711926 0.0051592701 0.0082403911 -376.82259 0 538400 -376.82259 -376.82259 0.001436966 0.0023409502 0.0023608719 -0.00039092417 -376.82259 0 538500 -376.82259 -376.82259 4.979786e-08 7.7824404e-07 -1.0816563e-07 -5.2068482e-07 -376.82259 0 538600 -376.82259 -376.82259 1.5228499e-09 1.0550767e-09 2.0974267e-09 1.4160463e-09 -376.82259 0 538626 -376.82259 -376.82259 9.5649266e-10 -1.8146608e-10 4.1976215e-09 -1.1466775e-09 -376.82259 0 Loop time of 1.09371 on 1 procs for 905 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 = -376.7554032 -376.822586507 -376.822586507 Force two-norm initial, final = 1.93376 5.95384e-12 Force max component initial, final = 1.71375 5.38546e-12 Final line search alpha, max atom move = 1 5.38546e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99389 | 0.99389 | 0.99389 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022935 | 0.022935 | 0.022935 | 0.0 | 2.10 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.10 Other | | 0.07554 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538626 -377.02441 -377.02441 -331.52485 1042.8939 -72.197202 -1965.2712 -377.02441 0 538700 -377.09719 -377.09719 52.383999 -18.839409 128.54116 47.450247 -377.09719 0 538800 -377.09934 -377.09934 -20.586622 -29.646883 -7.6492532 -24.46373 -377.09934 0 538900 -377.09946 -377.09946 11.279675 -12.092793 30.647184 15.284634 -377.09946 0 539000 -377.09947 -377.09947 6.1821793 1.1633861 11.473913 5.9092384 -377.09947 0 539100 -377.09948 -377.09948 -0.0050670177 -0.029897147 -0.030486933 0.045183027 -377.09948 0 539200 -377.09948 -377.09948 -0.0084534081 -0.015437195 -0.0082749459 -0.0016480836 -377.09948 0 539208 -377.09948 -377.09948 0.011066407 0.0047653248 0.013894451 0.014539446 -377.09948 0 Loop time of 0.702383 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.024410245 -377.099476051 -377.099476051 Force two-norm initial, final = 3.00183 2.6661e-05 Force max component initial, final = 2.52234 1.87362e-05 Final line search alpha, max atom move = 1 1.87362e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62377 | 0.62377 | 0.62377 | 0.0 | 88.81 Neigh | 0.003124 | 0.003124 | 0.003124 | 0.0 | 0.44 Comm | 0.021335 | 0.021335 | 0.021335 | 0.0 | 3.04 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.10 Other | | 0.05333 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 6 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539208 -377.20841 -377.20841 -168.22851 2104.0356 23.599177 -2632.3203 -377.20841 0 539300 -377.3607 -377.3607 -26.421207 -29.178228 13.751796 -63.83719 -377.3607 0 539400 -377.36308 -377.36308 -0.11530336 6.742204 4.0727305 -11.160845 -377.36308 0 539500 -377.36331 -377.36331 4.1213499 -13.076192 16.354116 9.0861259 -377.36331 0 539600 -377.36332 -377.36332 0.091438274 0.13142032 -0.16092874 0.30382325 -377.36332 0 539700 -377.36332 -377.36332 -0.18791537 -0.25482543 0.010063698 -0.31898437 -377.36332 0 539800 -377.36332 -377.36332 0.084668188 0.081392285 0.02864561 0.14396667 -377.36332 0 539900 -377.36332 -377.36332 -0.04783311 -0.058714297 -0.0085981015 -0.076186933 -377.36332 0 540000 -377.36332 -377.36332 -9.4827584e-05 -0.00012418265 2.3091121e-05 -0.00018339122 -377.36332 0 540100 -377.36332 -377.36332 5.251172e-07 -5.3533635e-06 5.7920625e-06 1.1366526e-06 -377.36332 0 540200 -377.36332 -377.36332 2.9560089e-07 2.4791025e-07 4.0969015e-07 2.2920225e-07 -377.36332 0 540254 -377.36332 -377.36332 9.7079225e-09 9.0951262e-09 1.086146e-08 9.1671812e-09 -377.36332 0 Loop time of 1.2543 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.208406048 -377.363323752 -377.363323752 Force two-norm initial, final = 4.43796 2.58773e-11 Force max component initial, final = 3.37419 1.38856e-11 Final line search alpha, max atom move = 1 1.38856e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1058 | 1.1058 | 1.1058 | 0.0 | 88.16 Neigh | 0.040129 | 0.040129 | 0.040129 | 0.0 | 3.20 Comm | 0.02454 | 0.02454 | 0.02454 | 0.0 | 1.96 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.13 Other | | 0.08199 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17900 ave 17900 max 17900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17900 Ave neighs/atom = 154.31 Neighbor list builds = 76 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540254 -377.35289 -377.35289 160.60105 2621.8661 74.633565 -2214.6965 -377.35289 0 540300 -377.56435 -377.56435 135.3622 223.7276 136.3816 45.977384 -377.56435 0 540400 -377.57227 -377.57227 -8.6977597 7.0120994 -12.318324 -20.787055 -377.57227 0 540500 -377.57335 -377.57335 6.8535821 7.4947026 12.597742 0.46830143 -377.57335 0 540600 -377.57341 -377.57341 -1.2509309 1.4988392 -2.5514756 -2.7001561 -377.57341 0 540700 -377.57341 -377.57341 0.042328125 0.015874356 -0.12776905 0.23887907 -377.57341 0 540775 -377.57341 -377.57341 0.0014792731 -0.001824813 0.0062308108 3.1821434e-05 -377.57341 0 Loop time of 0.647233 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.352888395 -377.573414155 -377.573414155 Force two-norm initial, final = 4.5579 1.05338e-05 Force max component initial, final = 3.35604 7.97186e-06 Final line search alpha, max atom move = 1 7.97186e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55549 | 0.55549 | 0.55549 | 0.0 | 85.82 Neigh | 0.036044 | 0.036044 | 0.036044 | 0.0 | 5.57 Comm | 0.013137 | 0.013137 | 0.013137 | 0.0 | 2.03 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.09 Other | | 0.04189 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17838 ave 17838 max 17838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17838 Ave neighs/atom = 153.776 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540775 -377.38317 -377.38317 932.03993 3066.0469 548.65775 -818.58489 -377.38317 0 540800 -377.59122 -377.59122 49.783322 -12.317651 156.15146 5.5161545 -377.59122 0 540900 -377.60923 -377.60923 21.685395 34.71562 46.361635 -16.021068 -377.60923 0 541000 -377.61007 -377.61007 -2.5892837 4.5452204 -9.8501728 -2.4628986 -377.61007 0 541100 -377.61013 -377.61013 -5.5144453 4.5234565 -8.0523533 -13.014439 -377.61013 0 541200 -377.61014 -377.61014 0.066246951 -0.41145713 0.036815814 0.57338216 -377.61014 0 541300 -377.61014 -377.61014 0.2504365 0.095123214 0.56148081 0.094705465 -377.61014 0 541400 -377.61014 -377.61014 0.0013351446 0.013671938 0.067912629 -0.077579133 -377.61014 0 541500 -377.61014 -377.61014 -0.1361475 -0.077888818 -0.42553656 0.094982892 -377.61014 0 541600 -377.61014 -377.61014 -5.9830135e-05 -8.9530422e-05 -4.8370308e-05 -4.1589674e-05 -377.61014 0 541623 -377.61014 -377.61014 3.3804241e-06 5.0158492e-06 2.9646426e-05 -2.4521003e-05 -377.61014 0 Loop time of 0.986143 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.383173944 -377.610138989 -377.610138989 Force two-norm initial, final = 4.34562 2.40394e-07 Force max component initial, final = 3.92523 7.54686e-08 Final line search alpha, max atom move = 1 7.54686e-08 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90004 | 0.90004 | 0.90004 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 1.85 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.10 Other | | 0.06665 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17894 ave 17894 max 17894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17894 Ave neighs/atom = 154.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541623 -377.12104 -377.12104 1600.3867 2755.3645 1059.0574 986.73834 -377.12104 0 541700 -377.38261 -377.38261 17.090983 33.905279 16.389145 0.97852493 -377.38261 0 541800 -377.38297 -377.38297 5.8312338 -0.14413679 11.019947 6.617891 -377.38297 0 541900 -377.38298 -377.38298 0.81917261 0.051812245 0.51680561 1.8889 -377.38298 0 542000 -377.38298 -377.38298 -0.011661264 0.00052536317 -0.039910725 0.0044015704 -377.38298 0 542100 -377.38298 -377.38298 -1.6265578e-05 -0.00018295004 0.00043855404 -0.00030440073 -377.38298 0 542171 -377.38298 -377.38298 -7.2651661e-07 -6.4402392e-06 1.642446e-06 2.6182433e-06 -377.38298 0 Loop time of 0.637489 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.121043837 -377.382977917 -377.382977917 Force two-norm initial, final = 4.29852 9.3638e-09 Force max component initial, final = 3.53399 8.26407e-09 Final line search alpha, max atom move = 1 8.26407e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58168 | 0.58168 | 0.58168 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011666 | 0.011666 | 0.011666 | 0.0 | 1.83 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.10 Other | | 0.04341 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 154.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542171 -376.6229 -376.6229 1905.247 1732.5372 1531.7877 2451.416 -376.6229 0 542200 -376.94263 -376.94263 -8.7886866 2.3232876 -12.277912 -16.411436 -376.94263 0 542300 -376.97246 -376.97246 36.873374 49.992319 41.291553 19.336251 -376.97246 0 542400 -376.97347 -376.97347 -0.22501067 -1.4800305 -0.16888128 0.97387973 -376.97347 0 542500 -376.97347 -376.97347 0.0040591095 0.25643773 -0.30230404 0.058043636 -376.97347 0 542600 -376.97347 -376.97347 -0.00086113478 -0.01709521 0.0052551339 0.009256672 -376.97347 0 542700 -376.97347 -376.97347 2.7753569e-05 0.00011256031 -0.00030083588 0.00027153628 -376.97347 0 542800 -376.97347 -376.97347 -3.6138396e-08 -2.0798171e-07 -1.9277403e-06 2.0273068e-06 -376.97347 0 542900 -376.97347 -376.97347 5.6780786e-08 1.1216881e-08 5.6712783e-08 1.0241269e-07 -376.97347 0 543000 -376.97347 -376.97347 -1.5126035e-09 4.5587952e-09 -2.6312935e-09 -6.4653123e-09 -376.97347 0 543005 -376.97347 -376.97347 1.783528e-09 -1.8583844e-09 1.2291503e-09 5.979818e-09 -376.97347 0 Loop time of 0.98238 on 1 procs for 834 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 = -376.622896546 -376.973474315 -376.973474315 Force two-norm initial, final = 4.76486 8.45648e-12 Force max component initial, final = 3.14968 7.6772e-12 Final line search alpha, max atom move = 1 7.6772e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89622 | 0.89622 | 0.89622 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018136 | 0.018136 | 0.018136 | 0.0 | 1.85 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.10 Other | | 0.06684 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17910 ave 17910 max 17910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17910 Ave neighs/atom = 154.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543005 -376.20289 -376.20289 2235.32 1134.7447 1662.1565 3909.0589 -376.20289 0 543100 -376.59558 -376.59558 -20.077158 36.024278 -16.362429 -79.893323 -376.59558 0 543200 -376.60711 -376.60711 12.936734 51.640286 -28.927783 16.097699 -376.60711 0 543300 -376.60735 -376.60735 1.4182022 -10.019526 14.232161 0.041971163 -376.60735 0 543400 -376.60738 -376.60738 4.4640562 3.2880708 3.75346 6.3506377 -376.60738 0 543500 -376.60738 -376.60738 -0.95393832 -1.154121 -0.7656398 -0.94205412 -376.60738 0 543600 -376.60738 -376.60738 -0.1400555 -0.0073217279 -0.24864241 -0.16420234 -376.60738 0 543700 -376.60738 -376.60738 -0.1056523 -0.027973115 -0.16702612 -0.12195768 -376.60738 0 543776 -376.60738 -376.60738 3.4838719e-05 9.3887534e-05 2.0804733e-05 -1.017611e-05 -376.60738 0 Loop time of 0.925954 on 1 procs for 771 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 = -376.202886368 -376.607379528 -376.607379528 Force two-norm initial, final = 6.09876 4.94765e-07 Force max component initial, final = 5.02561 1.33352e-07 Final line search alpha, max atom move = 1 1.33352e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81991 | 0.81991 | 0.81991 | 0.0 | 88.55 Neigh | 0.023484 | 0.023484 | 0.023484 | 0.0 | 2.54 Comm | 0.017837 | 0.017837 | 0.017837 | 0.0 | 1.93 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.10 Other | | 0.06369 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17626 Ave neighs/atom = 151.948 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543776 -376.08022 -376.08022 1626.5699 -72.68626 940.12961 4012.2664 -376.08022 0 543800 -376.37025 -376.37025 292.29591 341.8803 501.20676 33.800679 -376.37025 0 543900 -376.40862 -376.40862 20.683524 -98.055987 125.2298 34.876763 -376.40862 0 544000 -376.41 -376.41 6.03046 9.9094414 15.068201 -6.8862627 -376.41 0 544100 -376.41004 -376.41004 0.26991755 0.59428058 0.2263234 -0.010851347 -376.41004 0 544200 -376.41004 -376.41004 0.12467433 0.44397149 0.14144687 -0.21139537 -376.41004 0 544300 -376.41004 -376.41004 -0.0039774791 -0.0026403793 0.0014572302 -0.010749288 -376.41004 0 544400 -376.41004 -376.41004 -5.0568656e-05 -0.00012684562 -0.0044545686 0.0044297083 -376.41004 0 544500 -376.41004 -376.41004 0.00059527364 0.00051421543 0.00068622235 0.00058538315 -376.41004 0 544587 -376.41004 -376.41004 -4.7589645e-08 -3.1840255e-08 -6.9750483e-08 -4.1178199e-08 -376.41004 0 Loop time of 0.964236 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.080220598 -376.410039194 -376.410039194 Force two-norm initial, final = 5.72806 1.93899e-10 Force max component initial, final = 5.16972 9.02121e-11 Final line search alpha, max atom move = 1 9.02121e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84275 | 0.84275 | 0.84275 | 0.0 | 87.40 Neigh | 0.037519 | 0.037519 | 0.037519 | 0.0 | 3.89 Comm | 0.018952 | 0.018952 | 0.018952 | 0.0 | 1.97 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.10 Other | | 0.06393 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17870 ave 17870 max 17870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17870 Ave neighs/atom = 154.052 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544587 -376.11316 -376.11316 1021.8085 -379.88478 159.2465 3286.0637 -376.11316 0 544600 -376.27518 -376.27518 -356.12343 -861.59614 -753.44694 546.67279 -376.27518 0 544700 -376.32942 -376.32942 -29.159641 22.047474 -178.68298 69.156581 -376.32942 0 544800 -376.33362 -376.33362 -24.85916 -66.819351 -52.781555 45.023424 -376.33362 0 544900 -376.33449 -376.33449 -9.6552167 -8.5049551 -7.5573456 -12.903349 -376.33449 0 545000 -376.33452 -376.33452 -0.60614516 -0.76939128 0.30290386 -1.3519481 -376.33452 0 545100 -376.33453 -376.33453 0.011368515 -0.0083172543 0.0097034387 0.032719359 -376.33453 0 545200 -376.33453 -376.33453 0.017594069 0.046105003 -0.027714624 0.034391828 -376.33453 0 545300 -376.33453 -376.33453 7.9809293e-05 0.00088083817 -0.0024477245 0.0018063142 -376.33453 0 545400 -376.33453 -376.33453 -2.2614445e-06 -5.1787039e-06 2.7450763e-06 -4.3507058e-06 -376.33453 0 545492 -376.33453 -376.33453 -3.5222881e-09 -2.9972316e-09 -3.3737214e-09 -4.1959112e-09 -376.33453 0 Loop time of 1.08193 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.113158736 -376.334525689 -376.334525689 Force two-norm initial, final = 4.62229 1.56318e-11 Force max component initial, final = 4.24452 6.90787e-12 Final line search alpha, max atom move = 1 6.90787e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94505 | 0.94505 | 0.94505 | 0.0 | 87.35 Neigh | 0.041112 | 0.041112 | 0.041112 | 0.0 | 3.80 Comm | 0.021931 | 0.021931 | 0.021931 | 0.0 | 2.03 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.09 Other | | 0.07265 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17568 ave 17568 max 17568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17568 Ave neighs/atom = 151.448 Neighbor list builds = 81 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545492 -376.15237 -376.15237 262.98382 -845.56127 -359.37164 1993.8844 -376.15237 0 545500 -376.22563 -376.22563 -822.65942 -1001.001 -596.99257 -869.98466 -376.22563 0 545600 -376.25207 -376.25207 -50.289462 10.407516 -82.843986 -78.431916 -376.25207 0 545700 -376.25238 -376.25238 1.7126554 16.952166 -7.7236402 -4.0905598 -376.25238 0 545800 -376.25243 -376.25243 0.67643745 0.90559218 0.14410219 0.97961798 -376.25243 0 545900 -376.25243 -376.25243 0.0027549852 0.012771189 0.0023693591 -0.0068755926 -376.25243 0 545949 -376.25243 -376.25243 -8.4922459e-05 0.0015697452 -0.0014792334 -0.00034527917 -376.25243 0 Loop time of 0.532472 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.15237127 -376.252429151 -376.252429151 Force two-norm initial, final = 3.11637 4.1515e-06 Force max component initial, final = 2.58396 2.03858e-06 Final line search alpha, max atom move = 1 2.03858e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48604 | 0.48604 | 0.48604 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098743 | 0.0098743 | 0.0098743 | 0.0 | 1.85 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.10 Other | | 0.03595 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545949 -376.03423 -376.03423 -14.655382 -835.53981 -497.3842 1288.9579 -376.03423 0 546000 -376.10682 -376.10682 -95.146943 -33.483642 -81.562733 -170.39445 -376.10682 0 546100 -376.11001 -376.11001 -9.2609979 -21.611969 39.246531 -45.417556 -376.11001 0 546200 -376.11011 -376.11011 -10.354959 -7.2959127 -16.780134 -6.9888306 -376.11011 0 546300 -376.11012 -376.11012 0.26840972 0.27759142 0.2565184 0.27111935 -376.11012 0 546384 -376.11012 -376.11012 0.023667768 0.023872694 0.024790664 0.022339945 -376.11012 0 Loop time of 0.495189 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.034229409 -376.110121667 -376.110121667 Force two-norm initial, final = 2.31461 5.66925e-05 Force max component initial, final = 1.6713 3.21364e-05 Final line search alpha, max atom move = 1 3.21364e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44778 | 0.44778 | 0.44778 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091805 | 0.0091805 | 0.0091805 | 0.0 | 1.85 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.10 Other | | 0.03766 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17580 ave 17580 max 17580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17580 Ave neighs/atom = 151.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546384 -375.84207 -375.84207 -76.12341 -551.76953 -126.38486 449.78416 -375.84207 0 546400 -375.88113 -375.88113 -83.395318 -265.34125 -497.608 512.7633 -375.88113 0 546500 -375.90785 -375.90785 -14.54513 -63.011372 28.349534 -8.9735509 -375.90785 0 546600 -375.91053 -375.91053 -32.617933 -13.272769 -37.072673 -47.508357 -375.91053 0 546700 -375.91072 -375.91072 -1.4132687 -1.1239447 -4.2469437 1.1310824 -375.91072 0 546800 -375.91075 -375.91075 0.038347238 1.0049589 0.39565571 -1.2855729 -375.91075 0 546900 -375.91075 -375.91075 0.010351546 0.03106809 0.021098316 -0.021111767 -375.91075 0 547000 -375.91075 -375.91075 0.00079970875 -0.0045903627 0.0056464888 0.0013430002 -375.91075 0 547100 -375.91075 -375.91075 -1.7184016e-06 -5.6139523e-06 3.102129e-05 -3.0562543e-05 -375.91075 0 547119 -375.91075 -375.91075 3.9762926e-08 -9.409297e-08 1.1578442e-07 9.7597324e-08 -375.91075 0 Loop time of 0.844469 on 1 procs for 735 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.842068157 -375.910753347 -375.910753347 Force two-norm initial, final = 1.18002 4.36207e-09 Force max component initial, final = 0.715086 1.33056e-09 Final line search alpha, max atom move = 1 1.33056e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76874 | 0.76874 | 0.76874 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 2.11 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.10 Other | | 0.05691 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547119 -375.6178 -375.6178 95.833797 361.25553 215.802 -289.55614 -375.6178 0 547200 -375.77066 -375.77066 -115.23543 -1.1939291 -151.54212 -192.97023 -375.77066 0 547300 -375.77643 -375.77643 -4.8182645 9.9868564 -16.231528 -8.2101215 -375.77643 0 547400 -375.77657 -375.77657 -0.057505106 -5.7358926 2.1022951 3.4610822 -375.77657 0 547500 -375.77658 -375.77658 0.78766229 0.122246 1.0675491 1.1731917 -375.77658 0 547600 -375.77658 -375.77658 0.0025567911 -0.0053717834 0.021717626 -0.008675469 -375.77658 0 547622 -375.77658 -375.77658 -0.001321799 8.1158148e-05 0.00030076049 -0.0043473157 -375.77658 0 Loop time of 0.612298 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.617799557 -375.776582528 -375.776582528 Force two-norm initial, final = 0.952475 1.55405e-05 Force max component initial, final = 0.468117 5.64058e-06 Final line search alpha, max atom move = 1 5.64058e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52699 | 0.52699 | 0.52699 | 0.0 | 86.07 Neigh | 0.032573 | 0.032573 | 0.032573 | 0.0 | 5.32 Comm | 0.012412 | 0.012412 | 0.012412 | 0.0 | 2.03 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.03963 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 Neighbor list builds = 60 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547622 -375.70053 -375.70053 -348.70747 149.76636 -52.416206 -1143.4726 -375.70053 0 547700 -375.83225 -375.83225 -34.164757 -33.77551 -27.637801 -41.080958 -375.83225 0 547800 -375.83335 -375.83335 6.9995633 7.5178726 9.310388 4.1704294 -375.83335 0 547900 -375.83338 -375.83338 -0.34978757 -0.11779365 -2.7524629 1.8208938 -375.83338 0 548000 -375.83338 -375.83338 -0.083587838 -0.27514054 0.15826624 -0.13388921 -375.83338 0 548100 -375.83338 -375.83338 -0.0024587103 -0.0028001467 -0.0019650926 -0.0026108914 -375.83338 0 548200 -375.83338 -375.83338 2.6687393e-05 5.3712947e-05 7.2914826e-07 2.5620082e-05 -375.83338 0 548300 -375.83338 -375.83338 -1.3556832e-07 -1.2895502e-06 1.1065843e-06 -2.2373905e-07 -375.83338 0 548311 -375.83338 -375.83338 4.7634665e-07 2.6097174e-06 -1.0805287e-06 -1.0014868e-07 -375.83338 0 Loop time of 0.791806 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.700529407 -375.833376692 -375.833376692 Force two-norm initial, final = 1.75151 3.98439e-09 Force max component initial, final = 1.48188 3.37768e-09 Final line search alpha, max atom move = 1 3.37768e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72095 | 0.72095 | 0.72095 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015932 | 0.015932 | 0.015932 | 0.0 | 2.01 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.10 Other | | 0.05399 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548311 -375.56026 -375.56026 571.98944 549.29501 13.922359 1152.751 -375.56026 0 548400 -375.59889 -375.59889 -3.0550423 22.236128 -38.486267 7.0850119 -375.59889 0 548500 -375.59987 -375.59987 -7.2403836 0.015149725 5.1825768 -26.918877 -375.59987 0 548600 -375.59993 -375.59993 -0.41621225 -0.29016946 -1.1199045 0.1614372 -375.59993 0 548700 -375.59993 -375.59993 0.0012287 0.18207647 -0.032149541 -0.14624083 -375.59993 0 548800 -375.59993 -375.59993 0.0028961296 0.00077033584 0.0040300181 0.0038880348 -375.59993 0 548900 -375.59993 -375.59993 5.1993522e-05 -0.00014563095 -0.0001194321 0.00042104362 -375.59993 0 548931 -375.59993 -375.59993 1.3352207e-06 4.3873378e-06 -2.1568714e-05 2.1187038e-05 -375.59993 0 Loop time of 0.698959 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.560258715 -375.599929925 -375.599929925 Force two-norm initial, final = 1.82194 6.07829e-08 Force max component initial, final = 1.4924 2.79815e-08 Final line search alpha, max atom move = 1 2.79815e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63715 | 0.63715 | 0.63715 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013135 | 0.013135 | 0.013135 | 0.0 | 1.88 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.10 Other | | 0.04786 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17686 ave 17686 max 17686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17686 Ave neighs/atom = 152.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548931 -375.60741 -375.60741 -99.121352 973.02982 192.504 -1462.8979 -375.60741 0 549000 -375.71878 -375.71878 178.24741 199.24834 337.19998 -1.7060753 -375.71878 0 549100 -375.71995 -375.71995 7.4139294 0.42538854 -10.349826 32.166225 -375.71995 0 549200 -375.72017 -375.72017 -7.3487973 -8.0724303 -14.339558 0.36559666 -375.72017 0 549300 -375.72018 -375.72018 -0.035053544 -0.046242868 -0.03053385 -0.028383913 -375.72018 0 549400 -375.72018 -375.72018 3.1654176e-05 8.002977e-06 0.00039942226 -0.00031246271 -375.72018 0 549500 -375.72018 -375.72018 4.0800701e-06 2.2204664e-06 5.833717e-06 4.1860268e-06 -375.72018 0 549598 -375.72018 -375.72018 6.9875905e-08 5.1344833e-07 -5.6153099e-07 2.5771038e-07 -375.72018 0 Loop time of 0.781162 on 1 procs for 667 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 = -375.607405995 -375.720175992 -375.720175992 Force two-norm initial, final = 2.5514 1.04669e-09 Force max component initial, final = 1.89596 7.26136e-10 Final line search alpha, max atom move = 1 7.26136e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70698 | 0.70698 | 0.70698 | 0.0 | 90.50 Neigh | 0.003932 | 0.003932 | 0.003932 | 0.0 | 0.50 Comm | 0.014281 | 0.014281 | 0.014281 | 0.0 | 1.83 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.09 Other | | 0.05511 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17624 ave 17624 max 17624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17624 Ave neighs/atom = 151.931 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549598 -375.76169 -375.76169 -240.00229 1003.8996 251.67091 -1975.5774 -375.76169 0 549600 -375.77223 -375.77223 -550.72102 -552.41126 -1026.8288 -72.923031 -375.77223 0 549700 -375.88517 -375.88517 -3.4197325 -23.985496 -21.618032 35.34433 -375.88517 0 549800 -375.88682 -375.88682 -7.7206243 12.388158 -46.418769 10.868737 -375.88682 0 549900 -375.88699 -375.88699 -0.46789168 -0.46045023 -0.45008127 -0.49314355 -375.88699 0 550000 -375.88699 -375.88699 -0.06610505 0.080667171 -0.062985937 -0.21599638 -375.88699 0 550100 -375.88699 -375.88699 -0.0043258131 -0.0029357193 -0.0079888963 -0.0020528236 -375.88699 0 550143 -375.88699 -375.88699 0.011088547 3.2937107e-05 0.011640395 0.02159231 -375.88699 0 Loop time of 0.63604 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.761691756 -375.886994473 -375.886994473 Force two-norm initial, final = 3.14821 3.19996e-05 Force max component initial, final = 2.55619 2.80078e-05 Final line search alpha, max atom move = 1 2.80078e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56402 | 0.56402 | 0.56402 | 0.0 | 88.68 Neigh | 0.015265 | 0.015265 | 0.015265 | 0.0 | 2.40 Comm | 0.012493 | 0.012493 | 0.012493 | 0.0 | 1.96 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.04349 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17402 ave 17402 max 17402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17402 Ave neighs/atom = 150.017 Neighbor list builds = 28 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550143 -375.90448 -375.90448 -127.82197 1002.249 451.57786 -1837.2928 -375.90448 0 550200 -376.06068 -376.06068 -338.34214 -437.23639 -147.87232 -429.9177 -376.06068 0 550300 -376.06351 -376.06351 -0.66704901 4.4360445 -9.9167126 3.4795211 -376.06351 0 550400 -376.06358 -376.06358 -0.47882212 -0.12388557 -0.53240992 -0.78017087 -376.06358 0 550500 -376.06359 -376.06359 -0.41196299 -0.15194163 -0.037589878 -1.0463575 -376.06359 0 550600 -376.06359 -376.06359 0.020682073 -0.17667441 0.093803742 0.14491689 -376.06359 0 550700 -376.06359 -376.06359 0.0085757321 0.0021233242 0.010536778 0.013067094 -376.06359 0 550800 -376.06359 -376.06359 7.4964738e-05 3.8968308e-05 8.5362214e-05 0.00010056369 -376.06359 0 550900 -376.06359 -376.06359 3.9819128e-07 1.0547673e-05 -4.2680624e-06 -5.0850367e-06 -376.06359 0 550945 -376.06359 -376.06359 -3.3126678e-07 -4.1423318e-07 -2.8515539e-07 -2.9441178e-07 -376.06359 0 Loop time of 0.92249 on 1 procs for 802 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 = -375.904483631 -376.063587467 -376.063587467 Force two-norm initial, final = 3.127 7.76374e-10 Force max component initial, final = 2.37227 5.33809e-10 Final line search alpha, max atom move = 1 5.33809e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84184 | 0.84184 | 0.84184 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01703 | 0.01703 | 0.01703 | 0.0 | 1.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.10 Other | | 0.06255 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550945 -376.01731 -376.01731 53.011331 945.89084 387.67005 -1174.5269 -376.01731 0 551000 -376.22783 -376.22783 38.281376 8.4603977 89.213732 17.169999 -376.22783 0 551100 -376.2295 -376.2295 -5.5445704 24.570825 -12.812934 -28.391602 -376.2295 0 551200 -376.22964 -376.22964 4.8416568 6.421001 2.0130252 6.0909443 -376.22964 0 551300 -376.22967 -376.22967 -0.28810569 0.52243759 -0.8402981 -0.54645657 -376.22967 0 551400 -376.22967 -376.22967 -0.045760426 0.26112578 -0.17351842 -0.22488863 -376.22967 0 551500 -376.22967 -376.22967 0.092921114 -0.011428968 0.16692952 0.12326279 -376.22967 0 551600 -376.22967 -376.22967 -0.0037762927 -0.0017243561 0.004109039 -0.013713561 -376.22967 0 551603 -376.22967 -376.22967 -0.0028628558 -0.0068954545 -0.00078800459 -0.00090510824 -376.22967 0 Loop time of 0.758059 on 1 procs for 658 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 = -376.017313424 -376.229672338 -376.229672338 Force two-norm initial, final = 2.59119 1.00595e-05 Force max component initial, final = 1.51487 8.89528e-06 Final line search alpha, max atom move = 1 8.89528e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69134 | 0.69134 | 0.69134 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014289 | 0.014289 | 0.014289 | 0.0 | 1.88 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.10 Other | | 0.05157 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551603 -376.18776 -376.18776 86.121049 641.23693 123.17993 -506.05371 -376.18776 0 551700 -376.4006 -376.4006 -17.431072 13.097705 14.445375 -79.836295 -376.4006 0 551800 -376.40176 -376.40176 -22.728825 -5.87027 -24.194613 -38.121591 -376.40176 0 551900 -376.40188 -376.40188 -6.6819428 -9.7754719 -5.0291526 -5.2412039 -376.40188 0 552000 -376.40188 -376.40188 0.61446904 1.440667 -0.40087634 0.80361646 -376.40188 0 552100 -376.40189 -376.40189 0.015693667 0.024609965 0.0096829622 0.012788075 -376.40189 0 552200 -376.40189 -376.40189 6.9965109e-05 2.0975758e-05 -0.00032615459 0.00051507416 -376.40189 0 552300 -376.40189 -376.40189 -3.7532042e-06 -2.4518202e-05 4.3832914e-06 8.8752981e-06 -376.40189 0 552400 -376.40189 -376.40189 -8.0038338e-09 -8.7339362e-08 -2.3693333e-08 8.7021194e-08 -376.40189 0 552479 -376.40189 -376.40189 2.1624447e-09 1.3884115e-08 -2.0406449e-09 -5.3561359e-09 -376.40189 0 Loop time of 0.99887 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.187763986 -376.401885166 -376.401885166 Force two-norm initial, final = 2.00626 1.9603e-11 Force max component initial, final = 0.826809 1.79244e-11 Final line search alpha, max atom move = 1 1.79244e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90972 | 0.90972 | 0.90972 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018621 | 0.018621 | 0.018621 | 0.0 | 1.86 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.10 Other | | 0.06937 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17748 ave 17748 max 17748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17748 Ave neighs/atom = 153 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552479 -376.34538 -376.34538 -55.827833 -249.39525 25.542076 56.369672 -376.34538 0 552500 -376.54321 -376.54321 -314.80779 -162.79387 -405.40749 -376.222 -376.54321 0 552600 -376.5511 -376.5511 -2.0839485 -20.092427 -9.4332393 23.273821 -376.5511 0 552700 -376.55135 -376.55135 -2.1008792 -7.8548179 -4.5409784 6.0931589 -376.55135 0 552800 -376.55137 -376.55137 1.3903183 1.0736582 2.0126873 1.0846093 -376.55137 0 552900 -376.55137 -376.55137 -0.0025576613 -0.0030367631 -0.018839418 0.014203197 -376.55137 0 553000 -376.55137 -376.55137 -0.00056845567 -0.0024611661 0.0017907801 -0.001034981 -376.55137 0 553100 -376.55137 -376.55137 -6.9998325e-05 -7.7698999e-05 0.00011070084 -0.00024299681 -376.55137 0 553152 -376.55137 -376.55137 -0.00013409976 -0.00036792156 8.0171346e-05 -0.00011454905 -376.55137 0 Loop time of 0.787015 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.345383147 -376.551372562 -376.551372562 Force two-norm initial, final = 1.7424 5.50198e-07 Force max component initial, final = 0.604671 4.7505e-07 Final line search alpha, max atom move = 1 4.7505e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71559 | 0.71559 | 0.71559 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 1.89 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.10 Other | | 0.05564 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17754 ave 17754 max 17754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17754 Ave neighs/atom = 153.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553152 -376.46278 -376.46278 -87.44744 -983.33659 -66.784344 787.77861 -376.46278 0 553200 -376.64853 -376.64853 -83.764593 -175.88679 -48.672565 -26.734425 -376.64853 0 553300 -376.65316 -376.65316 -65.512493 -100.11721 -79.827169 -16.5931 -376.65316 0 553400 -376.65343 -376.65343 2.7417469 1.9968147 4.7176286 1.5107974 -376.65343 0 553500 -376.65346 -376.65346 -0.095209005 -0.16496304 0.21962346 -0.34028744 -376.65346 0 553600 -376.65346 -376.65346 -0.037285412 -0.034955172 -0.041286394 -0.035614671 -376.65346 0 553700 -376.65346 -376.65346 -1.3949071e-05 9.7417908e-05 4.9149554e-05 -0.00018841467 -376.65346 0 553743 -376.65346 -376.65346 -1.6090307e-06 2.5409091e-05 -0.00013008321 9.9847025e-05 -376.65346 0 Loop time of 0.693641 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.462780438 -376.653460034 -376.653460034 Force two-norm initial, final = 2.27146 2.18496e-07 Force max component initial, final = 1.26727 1.67757e-07 Final line search alpha, max atom move = 1 1.67757e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6205 | 0.6205 | 0.6205 | 0.0 | 89.46 Neigh | 0.0026572 | 0.0026572 | 0.0026572 | 0.0 | 0.38 Comm | 0.012776 | 0.012776 | 0.012776 | 0.0 | 1.84 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.11 Other | | 0.05683 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553743 -376.52684 -376.52684 11.815776 -1271.4131 -62.643022 1369.5035 -376.52684 0 553800 -376.68213 -376.68213 18.38814 -0.4168846 62.707555 -7.1262506 -376.68213 0 553900 -376.6857 -376.6857 -61.623876 -35.743008 -93.131102 -55.997518 -376.6857 0 554000 -376.68593 -376.68593 1.4331661 9.9938686 -1.2302704 -4.4640999 -376.68593 0 554100 -376.68595 -376.68595 -0.10204165 0.11727492 -0.17963587 -0.24376401 -376.68595 0 554200 -376.68595 -376.68595 -0.0029437041 0.0043653878 -0.00098348199 -0.012213018 -376.68595 0 554248 -376.68595 -376.68595 -0.00065733292 -0.0017949467 -0.00047788773 0.00030083568 -376.68595 0 Loop time of 0.574641 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.52683685 -376.685946621 -376.685946621 Force two-norm initial, final = 2.78389 2.83152e-06 Force max component initial, final = 1.76511 2.32007e-06 Final line search alpha, max atom move = 1 2.32007e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52339 | 0.52339 | 0.52339 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010743 | 0.010743 | 0.010743 | 0.0 | 1.87 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.03983 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554248 -376.54267 -376.54267 499.75386 -769.24849 98.341493 2170.1686 -376.54267 0 554300 -376.66769 -376.66769 -64.485733 -71.570557 -166.23965 44.353007 -376.66769 0 554400 -376.67671 -376.67671 22.305212 39.145083 52.421098 -24.650543 -376.67671 0 554500 -376.67686 -376.67686 -2.4282996 -2.9006309 -0.64669868 -3.7375693 -376.67686 0 554600 -376.67688 -376.67688 -0.45041416 0.54209115 -1.9598433 0.06650969 -376.67688 0 554700 -376.67688 -376.67688 -0.025941558 -0.010201984 -0.042166647 -0.025456043 -376.67688 0 554793 -376.67688 -376.67688 -0.0016200034 -0.0012958183 -0.0002582178 -0.0033059742 -376.67688 0 Loop time of 0.622762 on 1 procs for 545 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 = -376.542665834 -376.676881119 -376.676881119 Force two-norm initial, final = 3.17712 4.62351e-06 Force max component initial, final = 2.7968 4.25092e-06 Final line search alpha, max atom move = 1 4.25092e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56785 | 0.56785 | 0.56785 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011518 | 0.011518 | 0.011518 | 0.0 | 1.85 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.11 Other | | 0.04263 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17766 ave 17766 max 17766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17766 Ave neighs/atom = 153.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554793 -376.56443 -376.56443 275.96382 -1109.6984 34.145304 1903.4446 -376.56443 0 554800 -376.61544 -376.61544 -154.88645 -211.93555 -6.065504 -246.6583 -376.61544 0 554900 -376.66012 -376.66012 -9.760096 5.743164 -45.817623 10.794171 -376.66012 0 555000 -376.66063 -376.66063 -5.2212155 -13.761705 -17.676377 15.774436 -376.66063 0 555100 -376.66067 -376.66067 1.9893921 1.50007 2.3253174 2.142789 -376.66067 0 555200 -376.66067 -376.66067 -0.0029295283 -0.069305716 0.13175186 -0.071234725 -376.66067 0 555300 -376.66067 -376.66067 0.0064685164 -0.0018649736 0.0069678647 0.014302658 -376.66067 0 555400 -376.66067 -376.66067 -0.00029794777 0.00069789901 -0.00064315822 -0.0009485841 -376.66067 0 555462 -376.66067 -376.66067 -0.00019692569 -0.00022142583 -0.00012746023 -0.000241891 -376.66067 0 Loop time of 0.7706 on 1 procs for 669 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 = -376.564426744 -376.660668505 -376.660668505 Force two-norm initial, final = 2.9791 4.5846e-07 Force max component initial, final = 2.45553 3.11344e-07 Final line search alpha, max atom move = 1 3.11344e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70171 | 0.70171 | 0.70171 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 1.84 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.11 Other | | 0.05372 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17786 ave 17786 max 17786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17786 Ave neighs/atom = 153.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555462 -376.6088 -376.6088 270.64547 -709.62585 45.628045 1475.9342 -376.6088 0 555500 -376.67004 -376.67004 -150.6321 171.85127 -58.666955 -565.08063 -376.67004 0 555600 -376.67562 -376.67562 4.1832795 30.719854 11.498119 -29.668135 -376.67562 0 555700 -376.67599 -376.67599 1.4380501 -5.100638 6.8657525 2.5490357 -376.67599 0 555800 -376.676 -376.676 0.12567021 0.46173826 0.40748559 -0.49221322 -376.676 0 555900 -376.676 -376.676 0.019270643 0.082055544 -0.033595726 0.0093521116 -376.676 0 555961 -376.676 -376.676 -0.00064747346 -0.00025484426 -0.00024524172 -0.0014423344 -376.676 0 Loop time of 0.574306 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.608802557 -376.676002635 -376.676002635 Force two-norm initial, final = 2.24909 2.56678e-06 Force max component initial, final = 1.90353 1.85796e-06 Final line search alpha, max atom move = 1 1.85796e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52241 | 0.52241 | 0.52241 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 1.93 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.10 Other | | 0.04012 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17792 Ave neighs/atom = 153.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555961 -376.68106 -376.68106 270.16451 -283.43361 61.324017 1032.6031 -376.68106 0 556000 -376.72083 -376.72083 77.641994 121.08807 42.781023 69.056894 -376.72083 0 556100 -376.72286 -376.72286 -2.0478311 -1.8634725 1.6515114 -5.9315323 -376.72286 0 556200 -376.72299 -376.72299 -0.46519929 0.47561381 0.21207432 -2.083286 -376.72299 0 556300 -376.72299 -376.72299 0.68068736 0.81324413 0.308871 0.91994694 -376.72299 0 556400 -376.72299 -376.72299 -0.0062128309 -0.016665871 -0.0082967269 0.0063241046 -376.72299 0 556500 -376.72299 -376.72299 4.4362369e-05 9.1113593e-05 7.8624369e-05 -3.6650855e-05 -376.72299 0 556528 -376.72299 -376.72299 1.965569e-07 -7.7693684e-07 -2.2234486e-06 3.5900561e-06 -376.72299 0 Loop time of 0.649349 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.681063854 -376.722993229 -376.722993229 Force two-norm initial, final = 1.57053 1.08053e-08 Force max component initial, final = 1.33113 4.62329e-09 Final line search alpha, max atom move = 1 4.62329e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58966 | 0.58966 | 0.58966 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012269 | 0.012269 | 0.012269 | 0.0 | 1.89 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.11 Other | | 0.04655 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556528 -376.78688 -376.78688 469.10151 727.14377 -51.661028 731.8218 -376.78688 0 556600 -376.81726 -376.81726 29.625742 27.996279 8.6825987 52.198348 -376.81726 0 556700 -376.81769 -376.81769 -0.68046723 -1.5978077 0.1782382 -0.6218322 -376.81769 0 556800 -376.81774 -376.81774 -1.6037316 -1.7577644 -1.4802776 -1.573153 -376.81774 0 556900 -376.81774 -376.81774 -0.052589202 -0.025305318 -0.066224447 -0.066237842 -376.81774 0 557000 -376.81774 -376.81774 -0.0053073448 -0.012842902 -0.0060682859 0.0029891531 -376.81774 0 557100 -376.81774 -376.81774 -0.00029863311 -0.0001918307 -0.00035107455 -0.00035299408 -376.81774 0 557200 -376.81774 -376.81774 -2.7737338e-05 -3.2186502e-06 -6.9108768e-05 -1.0884596e-05 -376.81774 0 557300 -376.81774 -376.81774 -6.8490771e-08 -7.1514109e-08 7.9987607e-08 -2.1394581e-07 -376.81774 0 557400 -376.81774 -376.81774 2.1593849e-09 -7.730463e-10 2.9686552e-09 4.2825458e-09 -376.81774 0 557425 -376.81774 -376.81774 -3.8331484e-09 -7.9163224e-09 -3.1874828e-09 -3.9564007e-10 -376.81774 0 Loop time of 1.02373 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.786879659 -376.817742524 -376.817742524 Force two-norm initial, final = 1.51939 1.13838e-11 Force max component initial, final = 0.943576 1.0208e-11 Final line search alpha, max atom move = 1 1.0208e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92909 | 0.92909 | 0.92909 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019773 | 0.019773 | 0.019773 | 0.0 | 1.93 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.10 Other | | 0.07362 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17692 ave 17692 max 17692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17692 Ave neighs/atom = 152.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557425 -376.83535 -376.83535 334.4145 898.49366 -41.964509 146.71436 -376.83535 0 557500 -376.8756 -376.8756 -1.2035073 -13.326692 21.121368 -11.405198 -376.8756 0 557600 -376.87581 -376.87581 -0.85543102 -1.2242675 0.594564 -1.9365895 -376.87581 0 557700 -376.87582 -376.87582 0.1182085 -0.26594254 -0.59184482 1.2124129 -376.87582 0 557800 -376.87582 -376.87582 -0.00079535345 0.0020761327 0.0035764761 -0.0080386692 -376.87582 0 557900 -376.87582 -376.87582 7.164735e-05 0.00018190226 9.8022919e-05 -6.4983131e-05 -376.87582 0 557906 -376.87582 -376.87582 0.00014654955 -0.00025744477 0.00078357103 -8.6477609e-05 -376.87582 0 Loop time of 0.56722 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.83534686 -376.875816083 -376.875816083 Force two-norm initial, final = 1.37781 1.08322e-06 Force max component initial, final = 1.1598 1.01319e-06 Final line search alpha, max atom move = 1 1.01319e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51757 | 0.51757 | 0.51757 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010476 | 0.010476 | 0.010476 | 0.0 | 1.85 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.09 Other | | 0.03854 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17712 ave 17712 max 17712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17712 Ave neighs/atom = 152.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557906 -376.79667 -376.79667 279.32009 1041.1695 -131.07396 -72.135237 -376.79667 0 558000 -376.86742 -376.86742 28.437018 12.68946 52.749156 19.872438 -376.86742 0 558100 -376.86765 -376.86765 -0.13585761 0.6594388 -0.86747348 -0.19953816 -376.86765 0 558200 -376.86765 -376.86765 -0.70118651 -0.40426534 -1.0057855 -0.69350873 -376.86765 0 558300 -376.86765 -376.86765 -0.0063485009 0.0011236392 0.012865025 -0.033034167 -376.86765 0 558400 -376.86765 -376.86765 -0.00027945132 -8.9352438e-05 -0.00014269285 -0.00060630868 -376.86765 0 558500 -376.86765 -376.86765 -8.6955382e-06 -2.5176319e-05 6.4029194e-06 -7.3132151e-06 -376.86765 0 558600 -376.86765 -376.86765 -1.684949e-07 -1.2292573e-06 2.3226793e-07 4.9150471e-07 -376.86765 0 558644 -376.86765 -376.86765 1.4154431e-09 -3.2659312e-09 4.4358386e-09 3.076422e-09 -376.86765 0 Loop time of 0.857621 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.79667277 -376.867652426 -376.867652426 Force two-norm initial, final = 1.55521 2.76163e-11 Force max component initial, final = 1.34582 1.2081e-11 Final line search alpha, max atom move = 1 1.2081e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77915 | 0.77915 | 0.77915 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016738 | 0.016738 | 0.016738 | 0.0 | 1.95 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.11 Other | | 0.06063 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558644 -376.62672 -376.62672 636.75732 1767.4518 66.765512 76.05469 -376.62672 0 558700 -376.74734 -376.74734 -33.367936 -3.4654901 53.182584 -149.8209 -376.74734 0 558800 -376.75049 -376.75049 -22.361083 -40.247761 1.0512323 -27.886721 -376.75049 0 558900 -376.75077 -376.75077 28.991699 30.42641 30.950035 25.598651 -376.75077 0 559000 -376.7508 -376.7508 0.58522836 0.63352874 0.74334475 0.37881158 -376.7508 0 559100 -376.7508 -376.7508 -0.057191387 -0.18301951 -0.16851777 0.17996311 -376.7508 0 559200 -376.7508 -376.7508 -0.0091593938 -0.0044477155 -0.013551864 -0.0094786015 -376.7508 0 559300 -376.7508 -376.7508 0.00064395627 0.0030714739 -0.00042484615 -0.00071475895 -376.7508 0 559400 -376.7508 -376.7508 -2.5103145e-05 -1.958688e-05 -3.9396971e-05 -1.6325585e-05 -376.7508 0 559500 -376.7508 -376.7508 4.6261448e-08 2.8041215e-08 5.4217041e-08 5.6526087e-08 -376.7508 0 559544 -376.7508 -376.7508 -1.3885809e-08 -8.3268668e-09 -1.7191424e-08 -1.6139136e-08 -376.7508 0 Loop time of 1.03618 on 1 procs for 900 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 = -376.62672043 -376.750804754 -376.750804754 Force two-norm initial, final = 2.4594 3.26036e-11 Force max component initial, final = 2.28691 2.2266e-11 Final line search alpha, max atom move = 1 2.2266e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94297 | 0.94297 | 0.94297 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019814 | 0.019814 | 0.019814 | 0.0 | 1.91 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.10 Other | | 0.07212 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559544 -376.36098 -376.36098 793.20329 1509.8552 451.01212 418.7426 -376.36098 0 559600 -376.60032 -376.60032 -516.47274 297.07088 -716.55453 -1129.9346 -376.60032 0 559700 -376.81675 -376.81675 -30.43487 -58.9026 23.352202 -55.754212 -376.81675 0 559800 -376.82 -376.82 -22.637431 -22.44278 -50.64657 5.1770566 -376.82 0 559900 -376.82008 -376.82008 -5.5804711 -1.200874 -1.4319936 -14.108546 -376.82008 0 560000 -376.82008 -376.82008 -0.081262152 -0.22929366 0.097582327 -0.11207512 -376.82008 0 560100 -376.82008 -376.82008 0.18771487 0.11067092 0.44012016 0.012353519 -376.82008 0 560200 -376.82008 -376.82008 0.088858956 0.10863535 0.02453956 0.13340196 -376.82008 0 560300 -376.82008 -376.82008 -0.032012729 -0.027729757 -0.03723579 -0.031072639 -376.82008 0 560400 -376.82008 -376.82008 -0.001639505 -0.0013845825 -0.0018047752 -0.0017291573 -376.82008 0 560500 -376.82008 -376.82008 -0.00029923052 -0.00039715902 -0.00013521563 -0.00036531689 -376.82008 0 560600 -376.82008 -376.82008 -4.9308246e-08 -3.4196501e-07 3.9927773e-07 -2.0523746e-07 -376.82008 0 560700 -376.82008 -376.82008 3.1315166e-09 8.4478175e-09 -6.803659e-09 7.7503914e-09 -376.82008 0 560790 -376.82008 -376.82008 2.5367614e-09 1.123764e-09 3.9004207e-09 2.5860995e-09 -376.82008 0 Loop time of 1.49693 on 1 procs for 1246 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 = -376.360975656 -376.820082089 -376.820082089 Force two-norm initial, final = 2.45076 7.03097e-12 Force max component initial, final = 1.95443 5.04416e-12 Final line search alpha, max atom move = 1 5.04416e-12 Iterations, force evaluations = 1246 2489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3289 | 1.3289 | 1.3289 | 0.0 | 88.77 Neigh | 0.027976 | 0.027976 | 0.027976 | 0.0 | 1.87 Comm | 0.029723 | 0.029723 | 0.029723 | 0.0 | 1.99 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.10 Other | | 0.1087 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17904 ave 17904 max 17904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17904 Ave neighs/atom = 154.345 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560790 -376.42752 -376.42752 698.05118 695.57596 218.65924 1179.9183 -376.42752 0 560800 -376.62235 -376.62235 415.37365 177.19314 528.48886 540.43894 -376.62235 0 560900 -376.65946 -376.65946 -79.439262 -152.63833 3.8491603 -89.528617 -376.65946 0 561000 -376.65973 -376.65973 4.3578036 0.53477495 1.1501404 11.388496 -376.65973 0 561100 -376.65976 -376.65976 2.4818504 4.296852 0.31812299 2.8305762 -376.65976 0 561200 -376.65976 -376.65976 0.0032004462 -0.085377126 0.037015471 0.057962993 -376.65976 0 561300 -376.65976 -376.65976 0.0074550066 -0.0027726551 0.017895861 0.0072418135 -376.65976 0 561400 -376.65976 -376.65976 0.0022076271 0.0013499808 0.0033816778 0.0018912226 -376.65976 0 561500 -376.65976 -376.65976 -5.4674578e-05 3.9771783e-06 -7.3968586e-05 -9.4032326e-05 -376.65976 0 561600 -376.65976 -376.65976 2.4227619e-07 1.971454e-07 3.4346846e-07 1.8621472e-07 -376.65976 0 561700 -376.65976 -376.65976 1.1627272e-08 1.8694206e-08 1.0429144e-08 5.7584669e-09 -376.65976 0 561708 -376.65976 -376.65976 5.3231772e-09 3.0526601e-09 4.2602661e-09 8.6566053e-09 -376.65976 0 Loop time of 1.06986 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.427523384 -376.659764052 -376.659764052 Force two-norm initial, final = 2.30757 1.49067e-11 Force max component initial, final = 1.52419 1.11992e-11 Final line search alpha, max atom move = 1 1.11992e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97256 | 0.97256 | 0.97256 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019954 | 0.019954 | 0.019954 | 0.0 | 1.87 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.10 Other | | 0.07607 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561708 -376.17721 -376.17721 931.24172 29.869095 324.26085 2439.5952 -376.17721 0 561800 -376.42162 -376.42162 -86.963587 -67.610437 -14.439933 -178.84039 -376.42162 0 561900 -376.42325 -376.42325 1.1844094 -11.852035 9.5818022 5.8234608 -376.42325 0 562000 -376.42355 -376.42355 -0.58719786 -0.12932918 -1.2727368 -0.35952762 -376.42355 0 562100 -376.42355 -376.42355 -0.8453437 -0.8549409 -1.2269236 -0.45416659 -376.42355 0 562194 -376.42355 -376.42355 0.0042079345 0.0043013228 0.0055084223 0.0028140585 -376.42355 0 Loop time of 0.548843 on 1 procs for 486 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 = -376.177206974 -376.423552385 -376.423552385 Force two-norm initial, final = 3.58774 1.07518e-05 Force max component initial, final = 3.15191 7.13161e-06 Final line search alpha, max atom move = 1 7.13161e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49901 | 0.49901 | 0.49901 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010368 | 0.010368 | 0.010368 | 0.0 | 1.89 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.11 Other | | 0.0388 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562194 -375.93808 -375.93808 1239.2021 -162.39134 465.87319 3414.1243 -375.93808 0 562200 -376.08867 -376.08867 225.05464 -336.2515 171.00542 840.41 -376.08867 0 562300 -376.2235 -376.2235 -25.450278 -28.315352 3.6528848 -51.688368 -376.2235 0 562400 -376.22955 -376.22955 -19.249634 -14.013658 -22.385396 -21.349848 -376.22955 0 562500 -376.22981 -376.22981 -1.4338736 -3.7756605 -2.4584687 1.9325084 -376.22981 0 562600 -376.22984 -376.22984 0.81239872 1.7269466 -0.13122507 0.84147467 -376.22984 0 562700 -376.22984 -376.22984 -0.12288894 0.31241567 -0.29023482 -0.39084767 -376.22984 0 562800 -376.22984 -376.22984 -0.17069085 -0.21078944 -0.066151672 -0.23513144 -376.22984 0 562900 -376.22984 -376.22984 0.005587204 0.060351936 -0.011106369 -0.032483954 -376.22984 0 562948 -376.22984 -376.22984 0.0010158291 -0.0021928198 0.0013197454 0.0039205617 -376.22984 0 Loop time of 0.908226 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 = energy tolerance Energy initial, next-to-last, final = -375.938083383 -376.229838918 -376.229838918 Force two-norm initial, final = 4.75709 9.08626e-06 Force max component initial, final = 4.42116 5.08061e-06 Final line search alpha, max atom move = 1 5.08061e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79401 | 0.79401 | 0.79401 | 0.0 | 87.42 Neigh | 0.034381 | 0.034381 | 0.034381 | 0.0 | 3.79 Comm | 0.018183 | 0.018183 | 0.018183 | 0.0 | 2.00 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.10 Other | | 0.06062 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17794 ave 17794 max 17794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17794 Ave neighs/atom = 153.397 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562948 -375.9111 -375.9111 1170.5804 23.887899 449.93174 3037.9216 -375.9111 0 563000 -376.067 -376.067 -31.984493 -60.546691 -75.545532 40.138744 -376.067 0 563100 -376.06929 -376.06929 -2.998256 -2.0897108 -1.1217881 -5.7832691 -376.06929 0 563200 -376.06937 -376.06937 -1.0601472 -1.158395 -2.7917658 0.7697192 -376.06937 0 563300 -376.06937 -376.06937 -0.024850821 0.10365233 -0.23750794 0.059303154 -376.06937 0 563400 -376.06937 -376.06937 -0.0013828463 -0.0068179443 0.004676424 -0.0020070185 -376.06937 0 563469 -376.06937 -376.06937 -0.00050123033 -0.0034359291 0.0019897872 -5.7549075e-05 -376.06937 0 Loop time of 0.591559 on 1 procs for 521 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 = -375.911096615 -376.069371648 -376.069371648 Force two-norm initial, final = 4.26252 5.80513e-06 Force max component initial, final = 3.93867 4.46829e-06 Final line search alpha, max atom move = 1 4.46829e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53859 | 0.53859 | 0.53859 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011482 | 0.011482 | 0.011482 | 0.0 | 1.94 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.10 Other | | 0.0408 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17578 ave 17578 max 17578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17578 Ave neighs/atom = 151.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563469 -375.81326 -375.81326 969.65599 0.19095704 509.35929 2399.4177 -375.81326 0 563500 -375.9304 -375.9304 -156.24255 76.300719 131.57675 -676.60511 -375.9304 0 563600 -375.93421 -375.93421 -37.431708 -10.325246 -33.046478 -68.923401 -375.93421 0 563700 -375.93426 -375.93426 4.3061863 1.3524792 5.4079065 6.1581732 -375.93426 0 563800 -375.93426 -375.93426 0.28576382 0.10227271 0.58351002 0.17150873 -375.93426 0 563900 -375.93426 -375.93426 0.013941694 -0.014174566 -0.018589206 0.074588856 -375.93426 0 563970 -375.93426 -375.93426 0.0064450497 0.033654942 -0.0086936727 -0.0056261204 -375.93426 0 Loop time of 0.568624 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.813255082 -375.934262884 -375.934262884 Force two-norm initial, final = 3.47073 4.93739e-05 Force max component initial, final = 3.11677 4.37739e-05 Final line search alpha, max atom move = 1 4.37739e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51424 | 0.51424 | 0.51424 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010586 | 0.010586 | 0.010586 | 0.0 | 1.86 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.10 Other | | 0.04313 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563970 -375.71743 -375.71743 894.21069 452.77779 464.22258 1765.6317 -375.71743 0 564000 -375.81418 -375.81418 -15.674395 134.18485 -13.36558 -167.84246 -375.81418 0 564100 -375.81977 -375.81977 -14.381898 -2.6583202 -1.8834893 -38.603884 -375.81977 0 564200 -375.81979 -375.81979 1.309395 0.39422068 1.7764688 1.7574956 -375.81979 0 564300 -375.81979 -375.81979 0.46122519 0.0017936172 0.83659165 0.5452903 -375.81979 0 564400 -375.81979 -375.81979 0.27599682 0.31818128 0.45301847 0.056790709 -375.81979 0 564500 -375.81979 -375.81979 0.22998576 0.11566523 0.39817685 0.17611518 -375.81979 0 564600 -375.81979 -375.81979 0.016782494 -0.031352848 -0.020565789 0.10226612 -375.81979 0 564700 -375.81979 -375.81979 -0.0019848857 -0.00031506299 -0.002821045 -0.002818549 -375.81979 0 564800 -375.81979 -375.81979 -5.138923e-07 1.5378417e-05 -1.9300423e-05 2.3803284e-06 -375.81979 0 564900 -375.81979 -375.81979 -5.1756196e-07 -1.0581912e-06 1.0679514e-06 -1.5624461e-06 -375.81979 0 565000 -375.81979 -375.81979 -5.2164313e-08 -6.9147808e-08 -5.4682365e-08 -3.2662767e-08 -375.81979 0 565062 -375.81979 -375.81979 -4.1569672e-09 -3.3934613e-09 -3.5318881e-09 -5.5455521e-09 -375.81979 0 Loop time of 1.24839 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 = -375.717426899 -375.819793409 -375.819793409 Force two-norm initial, final = 2.73028 1.01236e-11 Force max component initial, final = 2.29642 7.22336e-12 Final line search alpha, max atom move = 1 7.22336e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023629 | 0.023629 | 0.023629 | 0.0 | 1.89 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.10 Other | | 0.08667 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17538 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17538 Ave neighs/atom = 151.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565062 -375.58647 -375.58647 977.6043 1149.3398 468.53347 1314.9396 -375.58647 0 565100 -375.67486 -375.67486 111.69587 197.50276 343.50458 -205.91973 -375.67486 0 565200 -375.68135 -375.68135 -18.554398 -23.710442 -27.547162 -4.4055893 -375.68135 0 565300 -375.6814 -375.6814 0.084821711 -0.93884667 1.7703787 -0.57706688 -375.6814 0 565400 -375.6814 -375.6814 0.38048523 0.0039722019 0.37501418 0.7624693 -375.6814 0 565499 -375.6814 -375.6814 -0.011262668 -0.015764243 -0.01899976 0.0009760007 -375.6814 0 Loop time of 0.498327 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.586472405 -375.681403947 -375.681403947 Force two-norm initial, final = 2.56504 3.25358e-05 Force max component initial, final = 1.71251 2.47813e-05 Final line search alpha, max atom move = 1 2.47813e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45388 | 0.45388 | 0.45388 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092702 | 0.0092702 | 0.0092702 | 0.0 | 1.86 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.10 Other | | 0.03458 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565499 -375.35159 -375.35159 709.67336 1467.7897 304.89044 356.33997 -375.35159 0 565500 -375.35328 -375.35328 -598.15979 -24.522069 -982.352 -787.6053 -375.35328 0 565600 -375.47769 -375.47769 -15.237623 -42.675442 3.7930596 -6.8304859 -375.47769 0 565700 -375.47805 -375.47805 -37.87259 -31.616546 -27.144046 -54.857177 -375.47805 0 565800 -375.4784 -375.4784 -0.83676039 -1.2086246 -1.3963097 0.094653137 -375.4784 0 565900 -375.4784 -375.4784 0.17785705 0.30332312 0.95416632 -0.72391831 -375.4784 0 566000 -375.4784 -375.4784 0.0017915474 0.0029476848 0.0059609094 -0.003533952 -375.4784 0 566063 -375.4784 -375.4784 0.0016371523 0.0015642877 0.0021511777 0.0011959913 -375.4784 0 Loop time of 0.656832 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.351590052 -375.47839946 -375.47839946 Force two-norm initial, final = 2.22168 3.89038e-06 Force max component initial, final = 1.91435 2.80696e-06 Final line search alpha, max atom move = 1 2.80696e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59297 | 0.59297 | 0.59297 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01192 | 0.01192 | 0.01192 | 0.0 | 1.81 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.09 Other | | 0.05119 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566063 -375.11262 -375.11262 548.74226 1591.5369 129.97155 -75.28164 -375.11262 0 566100 -375.29393 -375.29393 37.596387 -67.973036 -117.8652 298.6274 -375.29393 0 566200 -375.30206 -375.30206 -11.38105 -13.769399 -21.690874 1.3171221 -375.30206 0 566300 -375.30235 -375.30235 4.1118041 1.6145926 4.1393381 6.5814816 -375.30235 0 566400 -375.30235 -375.30235 -0.39770314 -0.22879721 -0.64362595 -0.32068626 -375.30235 0 566500 -375.30235 -375.30235 0.0058825803 0.012047493 -0.0052219198 0.010822167 -375.30235 0 566548 -375.30235 -375.30235 2.7474138e-05 9.350771e-05 -0.00020812664 0.00019704134 -375.30235 0 Loop time of 0.564447 on 1 procs for 485 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 = -375.112622182 -375.302354015 -375.302354015 Force two-norm initial, final = 2.40825 5.67598e-07 Force max component initial, final = 2.07686 2.71536e-07 Final line search alpha, max atom move = 1 2.71536e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51046 | 0.51046 | 0.51046 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013898 | 0.013898 | 0.013898 | 0.0 | 2.46 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.10 Other | | 0.03943 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17586 ave 17586 max 17586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17586 Ave neighs/atom = 151.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566548 -375.02753 -375.02753 405.91179 1243.2522 165.0769 -190.59376 -375.02753 0 566600 -375.20942 -375.20942 33.15625 39.803371 17.8454 41.819978 -375.20942 0 566700 -375.21255 -375.21255 64.064738 42.700931 17.315912 132.17737 -375.21255 0 566800 -375.21274 -375.21274 3.4716614 -0.17150491 3.7621594 6.8243296 -375.21274 0 566900 -375.21274 -375.21274 -0.14508089 -0.1107837 -0.419735 0.095276037 -375.21274 0 567000 -375.21274 -375.21274 -0.0023728109 -0.0012341484 -0.0028238053 -0.003060479 -375.21274 0 567100 -375.21274 -375.21274 -4.8361528e-05 -0.00011129026 3.1809684e-05 -6.5604008e-05 -375.21274 0 567200 -375.21274 -375.21274 2.9530254e-07 7.8731848e-07 -1.7198638e-07 2.7057551e-07 -375.21274 0 567300 -375.21274 -375.21274 -1.8790779e-08 -5.0930624e-08 -3.7802645e-08 3.2360933e-08 -375.21274 0 567337 -375.21274 -375.21274 1.1596583e-09 2.4364263e-09 -7.1041186e-10 1.7529604e-09 -375.21274 0 Loop time of 0.898892 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.027533591 -375.212739818 -375.212739818 Force two-norm initial, final = 2.20555 8.29195e-12 Force max component initial, final = 1.62216 3.17935e-12 Final line search alpha, max atom move = 1 3.17935e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81992 | 0.81992 | 0.81992 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017148 | 0.017148 | 0.017148 | 0.0 | 1.91 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.10 Other | | 0.06081 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567337 -375.04578 -375.04578 -75.543963 400.64718 -33.561915 -593.71716 -375.04578 0 567400 -375.20364 -375.20364 -38.312612 -51.455292 -78.633783 15.151239 -375.20364 0 567500 -375.20532 -375.20532 2.2356058 5.8103545 1.4324996 -0.53603685 -375.20532 0 567600 -375.20544 -375.20544 0.36325649 1.2423226 0.11493638 -0.26748954 -375.20544 0 567700 -375.20545 -375.20545 0.39960905 0.22422074 0.43004783 0.54455857 -375.20545 0 567800 -375.20545 -375.20545 0.00032718464 -0.0046854731 0.0062017196 -0.00053469264 -375.20545 0 567885 -375.20545 -375.20545 -1.4403252e-05 -5.1162021e-06 2.2748941e-05 -6.0842496e-05 -375.20545 0 Loop time of 0.618036 on 1 procs for 548 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.045778496 -375.205445568 -375.205445568 Force two-norm initial, final = 1.85121 1.00957e-07 Force max component initial, final = 1.00939 7.93221e-08 Final line search alpha, max atom move = 1 7.93221e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56158 | 0.56158 | 0.56158 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011758 | 0.011758 | 0.011758 | 0.0 | 1.90 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.11 Other | | 0.04394 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567885 -375.0517 -375.0517 -337.36187 8.2777731 -102.23798 -918.1254 -375.0517 0 567900 -375.18014 -375.18014 180.52326 -74.475475 643.25286 -27.207591 -375.18014 0 568000 -375.19586 -375.19586 9.1741937 16.52195 -1.9139758 12.914607 -375.19586 0 568100 -375.19594 -375.19594 -0.24587876 -3.0990255 0.77673358 1.5846556 -375.19594 0 568200 -375.19595 -375.19595 -0.3511783 -0.51000782 -0.38135286 -0.16217422 -375.19595 0 568300 -375.19595 -375.19595 0.0060392218 -0.057414681 0.074758814 0.0007735322 -375.19595 0 568370 -375.19595 -375.19595 0.024592415 0.030591517 0.026157049 0.01702868 -375.19595 0 Loop time of 0.557914 on 1 procs for 485 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 = -375.051696727 -375.195945793 -375.195945793 Force two-norm initial, final = 2.02109 6.22196e-05 Force max component initial, final = 1.19784 3.99455e-05 Final line search alpha, max atom move = 1 3.99455e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50896 | 0.50896 | 0.50896 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010563 | 0.010563 | 0.010563 | 0.0 | 1.89 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.09 Other | | 0.03777 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17524 ave 17524 max 17524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17524 Ave neighs/atom = 151.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568370 -375.03757 -375.03757 -61.243021 420.17112 -136.33617 -467.56402 -375.03757 0 568400 -375.18738 -375.18738 -39.472353 -118.96395 -36.442333 36.989228 -375.18738 0 568500 -375.23043 -375.23043 211.83267 72.686365 491.53544 71.276197 -375.23043 0 568600 -375.24805 -375.24805 -45.732004 15.603567 -107.39426 -45.405322 -375.24805 0 568700 -375.25044 -375.25044 -41.19439 -53.256486 -50.597785 -19.728899 -375.25044 0 568800 -375.25068 -375.25068 -1.521723 -1.5463255 -2.0425826 -0.97626096 -375.25068 0 568900 -375.25069 -375.25069 0.008304314 0.084118752 0.062606212 -0.12181202 -375.25069 0 569000 -375.25069 -375.25069 0.069210431 -0.051806068 0.17628299 0.083154373 -375.25069 0 569071 -375.25069 -375.25069 0.035231284 0.035547128 0.053867439 0.016279287 -375.25069 0 Loop time of 0.85918 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.037569032 -375.250693542 -375.250693542 Force two-norm initial, final = 1.81907 8.64157e-05 Force max component initial, final = 0.913243 6.98044e-05 Final line search alpha, max atom move = 1 6.98044e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73533 | 0.73533 | 0.73533 | 0.0 | 85.58 Neigh | 0.047912 | 0.047912 | 0.047912 | 0.0 | 5.58 Comm | 0.017747 | 0.017747 | 0.017747 | 0.0 | 2.07 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.09 Other | | 0.05726 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 92 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569071 -375.21654 -375.21654 -328.10283 442.38204 -415.02338 -1011.6672 -375.21654 0 569100 -375.40907 -375.40907 -90.011366 -294.82108 -98.805063 123.59204 -375.40907 0 569200 -375.43062 -375.43062 -8.3422366 0.25796799 -27.341017 2.0563396 -375.43062 0 569300 -375.43223 -375.43223 -10.881601 20.870573 0.72955909 -54.244935 -375.43223 0 569400 -375.4325 -375.4325 0.45417656 0.15049745 -1.9212026 3.1332349 -375.4325 0 569500 -375.43251 -375.43251 1.6441897 1.8583023 1.058165 2.0161019 -375.43251 0 569600 -375.43251 -375.43251 0.54910543 0.0042573186 0.57006474 1.0729942 -375.43251 0 569700 -375.43251 -375.43251 0.5328732 0.012073692 0.63963879 0.94690713 -375.43251 0 569800 -375.43251 -375.43251 0.025059016 -0.053793954 -0.086361387 0.21533239 -375.43251 0 569900 -375.43251 -375.43251 0.0016484679 0.014798395 0.012137073 -0.021990064 -375.43251 0 570000 -375.43251 -375.43251 2.7821426e-06 0.00031873837 0.00035631864 -0.00066671059 -375.43251 0 570002 -375.43251 -375.43251 0.00012576247 0.00020903763 3.4704089e-05 0.00013354571 -375.43251 0 Loop time of 1.06997 on 1 procs for 931 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 = -375.216544052 -375.43251256 -375.43251256 Force two-norm initial, final = 2.27973 3.79085e-07 Force max component initial, final = 1.31175 2.70362e-07 Final line search alpha, max atom move = 1 2.70362e-07 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97372 | 0.97372 | 0.97372 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020056 | 0.020056 | 0.020056 | 0.0 | 1.87 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.10 Other | | 0.0749 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570002 -375.44114 -375.44114 -88.971453 796.25583 -475.47333 -587.69686 -375.44114 0 570100 -375.64713 -375.64713 44.250769 -14.689103 111.74075 35.700656 -375.64713 0 570200 -375.65097 -375.65097 8.5943086 4.4874087 -11.590272 32.885789 -375.65097 0 570300 -375.65151 -375.65151 35.522277 45.725337 31.274052 29.567442 -375.65151 0 570400 -375.65158 -375.65158 0.19523712 -0.36701223 -0.0033722383 0.95609584 -375.65158 0 570500 -375.65158 -375.65158 0.23350709 0.10555566 0.25007284 0.34489277 -375.65158 0 570600 -375.65158 -375.65158 0.027017961 0.028273318 0.018361483 0.034419081 -375.65158 0 570700 -375.65158 -375.65158 0.0008460477 0.0030366559 -0.0013577386 0.0008592258 -375.65158 0 570800 -375.65158 -375.65158 3.5397294e-07 2.0661638e-06 1.6323614e-07 -1.1674812e-06 -375.65158 0 570837 -375.65158 -375.65158 -1.2077858e-07 -5.9962412e-07 2.4317357e-07 -5.8851942e-09 -375.65158 0 Loop time of 0.95734 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.441139335 -375.651583719 -375.651583719 Force two-norm initial, final = 2.23299 9.20567e-10 Force max component initial, final = 1.03063 7.75791e-10 Final line search alpha, max atom move = 1 7.75791e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87317 | 0.87317 | 0.87317 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017605 | 0.017605 | 0.017605 | 0.0 | 1.84 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.09 Other | | 0.06551 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570837 -375.66951 -375.66951 -241.87102 233.66051 -633.21684 -326.05674 -375.66951 0 570900 -375.88396 -375.88396 -238.88788 -386.60298 -28.103147 -301.95753 -375.88396 0 571000 -375.88793 -375.88793 -15.64491 -48.885445 11.23632 -9.2856057 -375.88793 0 571100 -375.88827 -375.88827 -36.011696 -48.949939 -18.228732 -40.856418 -375.88827 0 571200 -375.88831 -375.88831 -0.23035436 -3.1900619 3.2102228 -0.7112239 -375.88831 0 571300 -375.88832 -375.88832 -0.16259889 -0.058903182 -0.26281177 -0.16608171 -375.88832 0 571400 -375.88832 -375.88832 -0.00018027742 -0.01550941 0.016422194 -0.0014536163 -375.88832 0 571416 -375.88832 -375.88832 0.014590441 0.009922394 0.015201253 0.018647678 -375.88832 0 Loop time of 0.671993 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.669510945 -375.888316369 -375.888316369 Force two-norm initial, final = 1.95268 3.55943e-05 Force max component initial, final = 0.819457 2.40988e-05 Final line search alpha, max atom move = 1 2.40988e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61283 | 0.61283 | 0.61283 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012413 | 0.012413 | 0.012413 | 0.0 | 1.85 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.09 Other | | 0.04599 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571416 -375.89399 -375.89399 -100.11535 -342.96604 -422.63789 465.25786 -375.89399 0 571500 -376.11651 -376.11651 14.005038 17.387377 55.298171 -30.670435 -376.11651 0 571600 -376.11902 -376.11902 -7.9000142 -22.450604 -5.7121743 4.4627355 -376.11902 0 571700 -376.11924 -376.11924 -0.81009383 -1.0357307 -0.073330306 -1.3212205 -376.11924 0 571800 -376.11924 -376.11924 -0.11078146 -0.56600822 0.50966657 -0.27600273 -376.11924 0 571900 -376.11924 -376.11924 -0.084926617 -0.072633234 -0.075853274 -0.10629334 -376.11924 0 572000 -376.11924 -376.11924 -0.0044818135 0.00061902751 -0.028008349 0.013943881 -376.11924 0 572100 -376.11924 -376.11924 -0.0040127483 -0.0040315706 0.01167047 -0.019677144 -376.11924 0 572171 -376.11924 -376.11924 0.00088722401 -0.00027807359 0.0035333989 -0.00059365325 -376.11924 0 Loop time of 0.872011 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.893991724 -376.119237813 -376.119237813 Force two-norm initial, final = 1.85995 4.69361e-06 Force max component initial, final = 0.601665 4.57024e-06 Final line search alpha, max atom move = 1 4.57024e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79316 | 0.79316 | 0.79316 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016491 | 0.016491 | 0.016491 | 0.0 | 1.89 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.10 Other | | 0.06135 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17662 ave 17662 max 17662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17662 Ave neighs/atom = 152.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572171 -376.16873 -376.16873 15.872733 -767.88948 -215.46963 1030.9773 -376.16873 0 572200 -376.34261 -376.34261 -157.4911 42.479274 -402.94455 -112.00802 -376.34261 0 572300 -376.35071 -376.35071 19.917894 4.3549476 49.090272 6.3084623 -376.35071 0 572400 -376.35114 -376.35114 -18.750515 7.1733683 -13.860313 -49.564602 -376.35114 0 572500 -376.35118 -376.35118 0.66948192 1.5891538 3.3231064 -2.9038145 -376.35118 0 572600 -376.35118 -376.35118 0.0042019662 0.010428715 0.022352042 -0.020174858 -376.35118 0 572700 -376.35118 -376.35118 2.9278732e-05 -8.9181167e-06 2.7469224e-05 6.9285089e-05 -376.35118 0 572800 -376.35118 -376.35118 1.4766261e-06 3.9618861e-06 2.4852965e-06 -2.0173044e-06 -376.35118 0 572900 -376.35118 -376.35118 -2.8736846e-10 1.3415382e-08 3.3430634e-07 -3.4858383e-07 -376.35118 0 572982 -376.35118 -376.35118 -6.4505369e-09 -1.9008007e-08 -3.6087368e-09 3.2651335e-09 -376.35118 0 Loop time of 0.959508 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 = -376.168725131 -376.351180503 -376.351180503 Force two-norm initial, final = 2.17435 2.68993e-11 Force max component initial, final = 1.33254 2.46126e-11 Final line search alpha, max atom move = 1 2.46126e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85375 | 0.85375 | 0.85375 | 0.0 | 88.98 Neigh | 0.018513 | 0.018513 | 0.018513 | 0.0 | 1.93 Comm | 0.022592 | 0.022592 | 0.022592 | 0.0 | 2.35 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.10 Other | | 0.0635 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17918 ave 17918 max 17918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17918 Ave neighs/atom = 154.466 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572982 -376.35145 -376.35145 48.966953 -997.47619 -22.97443 1167.3515 -376.35145 0 573000 -376.46741 -376.46741 517.40002 555.16237 200.02052 797.01716 -376.46741 0 573100 -376.48312 -376.48312 -40.273933 -46.279253 -59.822635 -14.71991 -376.48312 0 573200 -376.48338 -376.48338 1.9645725 1.8288522 2.2065333 1.8583319 -376.48338 0 573300 -376.48339 -376.48339 -0.59849457 -0.06856914 -0.6043729 -1.1225417 -376.48339 0 573400 -376.48339 -376.48339 -0.00095614466 -0.0026020519 -0.0026300428 0.0023636607 -376.48339 0 573500 -376.48339 -376.48339 0.00027191646 0.00021501954 0.00043876625 0.00016196358 -376.48339 0 573600 -376.48339 -376.48339 -1.300822e-05 -8.254224e-06 -6.8608985e-06 -2.3909536e-05 -376.48339 0 573695 -376.48339 -376.48339 -4.237952e-09 -4.0060334e-08 4.0571484e-08 -1.3225006e-08 -376.48339 0 Loop time of 0.802564 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 = -376.351454811 -376.483388716 -376.483388716 Force two-norm initial, final = 2.25096 1.623e-10 Force max component initial, final = 1.50912 5.73564e-11 Final line search alpha, max atom move = 1 5.73564e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73128 | 0.73128 | 0.73128 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 1.89 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.11 Other | | 0.05512 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17688 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 152.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573695 -376.44293 -376.44293 -47.898254 -1168.318 92.81537 931.80789 -376.44293 0 573700 -376.49104 -376.49104 -237.49902 -444.95974 461.67045 -729.20778 -376.49104 0 573800 -376.52846 -376.52846 13.218186 -10.244241 46.797146 3.1016531 -376.52846 0 573900 -376.52859 -376.52859 4.1186551 8.5383066 0.07876008 3.7388985 -376.52859 0 574000 -376.52861 -376.52861 -2.9569934 -1.4692796 -4.9413236 -2.4603769 -376.52861 0 574100 -376.52861 -376.52861 -0.4079268 -0.55465955 -0.48694337 -0.18217749 -376.52861 0 574200 -376.52861 -376.52861 -0.0070316337 -0.004828473 -0.00673145 -0.009534978 -376.52861 0 574300 -376.52861 -376.52861 -3.0531828e-05 -6.1062815e-05 -6.2981934e-05 3.2449264e-05 -376.52861 0 574400 -376.52861 -376.52861 -3.3531175e-07 -3.0148815e-07 -4.0453562e-07 -2.9991148e-07 -376.52861 0 574500 -376.52861 -376.52861 -2.8415751e-08 -3.472037e-08 -4.2067409e-08 -8.4594738e-09 -376.52861 0 574600 -376.52861 -376.52861 1.5217185e-09 1.1859253e-09 1.5041072e-09 1.8751231e-09 -376.52861 0 574627 -376.52861 -376.52861 -1.5469303e-09 -1.8490314e-09 -2.8490508e-09 5.7291128e-11 -376.52861 0 Loop time of 1.07045 on 1 procs for 932 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 = -376.442934212 -376.52861064 -376.52861064 Force two-norm initial, final = 2.11395 4.85777e-12 Force max component initial, final = 1.50973 3.67547e-12 Final line search alpha, max atom move = 1 3.67547e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97114 | 0.97114 | 0.97114 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02018 | 0.02018 | 0.02018 | 0.0 | 1.89 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0048645 | 0.0048645 | 0.0048645 | 0.0 | 0.45 Other | | 0.07407 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574627 -376.49961 -376.49961 -235.37542 -1118.0215 178.37862 233.51666 -376.49961 0 574700 -376.56192 -376.56192 -6.8043944 -5.1243753 -3.1360011 -12.152807 -376.56192 0 574800 -376.56229 -376.56229 -9.5029559 -21.930673 -1.542137 -5.0360573 -376.56229 0 574900 -376.56237 -376.56237 -0.39669897 0.59690303 -1.7935945 0.0065946118 -376.56237 0 575000 -376.56237 -376.56237 -0.002602313 -0.028975523 0.013859793 0.0073087911 -376.56237 0 575057 -376.56237 -376.56237 0.00098400075 -4.9108528e-05 0.0020178244 0.00098328635 -376.56237 0 Loop time of 0.489107 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.49960626 -376.562371724 -376.562371724 Force two-norm initial, final = 1.70283 8.65383e-06 Force max component initial, final = 1.44294 2.5979e-06 Final line search alpha, max atom move = 1 2.5979e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44519 | 0.44519 | 0.44519 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092633 | 0.0092633 | 0.0092633 | 0.0 | 1.89 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.10 Other | | 0.0341 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575057 -376.61731 -376.61731 -455.9687 -525.49161 -15.456315 -826.95816 -376.61731 0 575100 -376.67284 -376.67284 103.08658 227.12728 29.044167 53.088294 -376.67284 0 575200 -376.67482 -376.67482 -1.3011681 -1.3150924 -3.7350759 1.1466639 -376.67482 0 575300 -376.67485 -376.67485 1.0620701 0.4450219 2.9490363 -0.20784798 -376.67485 0 575400 -376.67485 -376.67485 0.30018324 0.00050071688 0.44581683 0.45423218 -376.67485 0 575500 -376.67485 -376.67485 -0.1983376 0.049174648 -0.85334171 0.20915426 -376.67485 0 575600 -376.67485 -376.67485 -0.13296518 -0.33582738 -0.019542857 -0.043525294 -376.67485 0 575700 -376.67485 -376.67485 -0.10370641 -0.12475475 -0.15297819 -0.033386301 -376.67485 0 575800 -376.67485 -376.67485 -0.048126887 -0.032085893 -0.066317773 -0.045976996 -376.67485 0 575900 -376.67485 -376.67485 -5.6549332e-06 4.1325316e-06 -1.9951925e-05 -1.1454067e-06 -376.67485 0 575945 -376.67485 -376.67485 -7.6158135e-08 -3.8634974e-07 7.3718673e-07 -5.793114e-07 -376.67485 0 Loop time of 1.03299 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.6173124 -376.67485161 -376.67485161 Force two-norm initial, final = 1.52511 1.70562e-09 Force max component initial, final = 1.06537 9.47292e-10 Final line search alpha, max atom move = 1 9.47292e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93591 | 0.93591 | 0.93591 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019486 | 0.019486 | 0.019486 | 0.0 | 1.89 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.10 Other | | 0.07638 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575945 -376.81962 -376.81962 -405.85472 542.15654 -199.78182 -1559.9389 -376.81962 0 576000 -376.87747 -376.87747 -20.233554 19.463451 -66.907339 -13.256772 -376.87747 0 576100 -376.87906 -376.87906 3.5757924 10.075896 0.18862165 0.46285919 -376.87906 0 576200 -376.87913 -376.87913 -0.26843228 -1.8264003 1.2624264 -0.24132288 -376.87913 0 576300 -376.87913 -376.87913 0.0027815188 0.0040153692 -1.7800294e-05 0.0043469874 -376.87913 0 576400 -376.87913 -376.87913 1.5214232e-05 -4.9820049e-05 -0.00021895781 0.00031442056 -376.87913 0 576500 -376.87913 -376.87913 -1.3096865e-06 -1.285775e-06 -1.7901447e-07 -2.4642701e-06 -376.87913 0 576548 -376.87913 -376.87913 -3.5342359e-08 -4.0156545e-08 -4.6654963e-08 -1.9215568e-08 -376.87913 0 Loop time of 0.696049 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.819616899 -376.879130949 -376.879130949 Force two-norm initial, final = 2.3125 1.30762e-10 Force max component initial, final = 2.00535 5.98914e-11 Final line search alpha, max atom move = 1 5.98914e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63363 | 0.63363 | 0.63363 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013018 | 0.013018 | 0.013018 | 0.0 | 1.87 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.10 Other | | 0.04859 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17794 ave 17794 max 17794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17794 Ave neighs/atom = 153.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576548 -377.0019 -377.0019 -318.94275 1403.0064 -90.588797 -2269.2458 -377.0019 0 576600 -377.09867 -377.09867 -14.989555 -97.96966 89.322703 -36.321707 -377.09867 0 576700 -377.10205 -377.10205 20.886421 70.177346 -23.677246 16.159164 -377.10205 0 576800 -377.10312 -377.10312 -5.5679889 -13.305989 -1.2111161 -2.1868616 -377.10312 0 576900 -377.10312 -377.10312 -0.36852845 1.9737563 1.4362286 -4.5155703 -377.10312 0 577000 -377.10313 -377.10313 0.008868779 0.028408779 0.044868664 -0.046671106 -377.10313 0 577033 -377.10313 -377.10313 -0.02856798 -0.02068978 -0.028467651 -0.03654651 -377.10313 0 Loop time of 0.605783 on 1 procs for 485 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 = -377.00189945 -377.103125027 -377.103125027 Force two-norm initial, final = 3.54722 6.54615e-05 Force max component initial, final = 2.9132 4.71536e-05 Final line search alpha, max atom move = 1 4.71536e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51993 | 0.51993 | 0.51993 | 0.0 | 85.83 Neigh | 0.033613 | 0.033613 | 0.033613 | 0.0 | 5.55 Comm | 0.012605 | 0.012605 | 0.012605 | 0.0 | 2.08 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.09 Other | | 0.03896 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577033 -377.1011 -377.1011 130.25461 2620.6299 156.39269 -2386.2587 -377.1011 0 577100 -377.298 -377.298 44.21156 41.433047 52.438921 38.762711 -377.298 0 577200 -377.3058 -377.3058 -14.756299 -26.155693 4.7677354 -22.880939 -377.3058 0 577300 -377.30613 -377.30613 -3.6011362 -0.14704233 -6.045232 -4.6111344 -377.30613 0 577400 -377.30614 -377.30614 6.4487821 3.5501199 8.5358583 7.2603679 -377.30614 0 577500 -377.30615 -377.30615 -0.046025364 -0.079754713 -0.01519742 -0.04312396 -377.30615 0 577516 -377.30615 -377.30615 -0.0018001489 -0.014805453 0.0099297898 -0.00052478318 -377.30615 0 Loop time of 0.610617 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.1010997 -377.306145164 -377.306145164 Force two-norm initial, final = 4.67349 2.46236e-05 Force max component initial, final = 3.35974 1.88622e-05 Final line search alpha, max atom move = 1 1.88622e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51656 | 0.51656 | 0.51656 | 0.0 | 84.60 Neigh | 0.038387 | 0.038387 | 0.038387 | 0.0 | 6.29 Comm | 0.012308 | 0.012308 | 0.012308 | 0.0 | 2.02 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.10 Other | | 0.04268 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 76 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577516 -377.1675 -377.1675 541.42487 2817.1522 239.83898 -1432.7165 -377.1675 0 577600 -377.39992 -377.39992 53.232618 87.504003 -2.1484309 74.342282 -377.39992 0 577700 -377.40155 -377.40155 -11.889944 -12.778311 -16.959032 -5.9324887 -377.40155 0 577800 -377.40175 -377.40175 -0.29899221 -1.3583596 -1.2099219 1.6713048 -377.40175 0 577900 -377.40176 -377.40176 0.38196723 0.51588206 0.51842245 0.11159717 -377.40176 0 578000 -377.40176 -377.40176 -0.0010942813 0.00035136859 -0.0015867554 -0.0020474569 -377.40176 0 578007 -377.40176 -377.40176 0.0057477818 0.0033818232 -0.011592029 0.025453551 -377.40176 0 Loop time of 0.58654 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.167501665 -377.401755305 -377.401755305 Force two-norm initial, final = 4.26529 3.65899e-05 Force max component initial, final = 3.60934 3.2775e-05 Final line search alpha, max atom move = 1 3.2775e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52477 | 0.52477 | 0.52477 | 0.0 | 89.47 Neigh | 0.0099013 | 0.0099013 | 0.0099013 | 0.0 | 1.69 Comm | 0.011311 | 0.011311 | 0.011311 | 0.0 | 1.93 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.10 Other | | 0.03989 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18264 ave 18264 max 18264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18264 Ave neighs/atom = 157.448 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578007 -376.96996 -376.96996 1663.5775 3554.5323 951.89494 484.30525 -376.96996 0 578100 -377.26019 -377.26019 -32.778972 -33.822259 -31.804345 -32.710312 -377.26019 0 578200 -377.26038 -377.26038 17.187821 31.217448 -5.8274784 26.173494 -377.26038 0 578300 -377.26041 -377.26041 -0.22114772 -0.24386162 -0.37579692 -0.043784619 -377.26041 0 578400 -377.26041 -377.26041 0.020756197 0.015181639 0.022101875 0.024985077 -377.26041 0 578500 -377.26041 -377.26041 1.9516825e-05 -0.00038002559 0.00079060291 -0.00035202684 -377.26041 0 578600 -377.26041 -377.26041 1.805235e-07 1.5207375e-06 -2.2110739e-07 -7.5805959e-07 -377.26041 0 578617 -377.26041 -377.26041 -1.6429509e-07 -2.8642605e-07 -1.6714121e-07 -3.9318021e-08 -377.26041 0 Loop time of 0.715464 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.96995542 -377.260408539 -377.260408539 Force two-norm initial, final = 5.01346 1.42935e-09 Force max component initial, final = 4.55571 4.01384e-10 Final line search alpha, max atom move = 1 4.01384e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65035 | 0.65035 | 0.65035 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012942 | 0.012942 | 0.012942 | 0.0 | 1.81 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.10 Other | | 0.05131 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17960 ave 17960 max 17960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17960 Ave neighs/atom = 154.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578617 -376.56974 -376.56974 1831.608 2207.6 1139.281 2147.943 -376.56974 0 578700 -376.9109 -376.9109 186.82915 128.45482 341.13177 90.900855 -376.9109 0 578800 -376.91733 -376.91733 15.799269 -3.64279 38.404788 12.635808 -376.91733 0 578900 -376.91751 -376.91751 -2.0727062 1.6698878 -2.9340369 -4.9539696 -376.91751 0 579000 -376.91754 -376.91754 0.27225779 0.2844157 0.36471111 0.16764655 -376.91754 0 579100 -376.91754 -376.91754 0.00088866415 0.001609961 0.0011516415 -9.5610008e-05 -376.91754 0 579170 -376.91754 -376.91754 0.0024698303 0.0020074547 0.0039599107 0.0014421254 -376.91754 0 Loop time of 0.650624 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.569738585 -376.917544588 -376.917544588 Force two-norm initial, final = 4.63498 6.04479e-06 Force max component initial, final = 2.83468 5.09199e-06 Final line search alpha, max atom move = 1 5.09199e-06 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58522 | 0.58522 | 0.58522 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01214 | 0.01214 | 0.01214 | 0.0 | 1.87 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.10 Other | | 0.05253 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17946 ave 17946 max 17946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17946 Ave neighs/atom = 154.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579170 -376.16711 -376.16711 2025.3632 1244.7842 1371.1588 3460.1467 -376.16711 0 579200 -376.53694 -376.53694 -192.28584 -262.50025 -50.457194 -263.90008 -376.53694 0 579300 -376.56739 -376.56739 -39.648366 17.424332 -156.4218 20.052374 -376.56739 0 579400 -376.57098 -376.57098 -54.14052 -43.639745 -85.605886 -33.17593 -376.57098 0 579500 -376.57137 -376.57137 0.59640256 1.4406722 -0.45923485 0.80777029 -376.57137 0 579600 -376.57137 -376.57137 -0.071931028 -0.037715373 0.10404522 -0.28212293 -376.57137 0 579684 -376.57137 -376.57137 -0.0033369662 0.0062179449 0.007132767 -0.02336161 -376.57137 0 Loop time of 0.632025 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.167113064 -376.571370322 -376.571370322 Force two-norm initial, final = 5.51566 4.55121e-05 Force max component initial, final = 4.44868 2.99622e-05 Final line search alpha, max atom move = 1 2.99622e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54077 | 0.54077 | 0.54077 | 0.0 | 85.56 Neigh | 0.033179 | 0.033179 | 0.033179 | 0.0 | 5.25 Comm | 0.012546 | 0.012546 | 0.012546 | 0.0 | 1.99 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.09 Other | | 0.04485 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17898 ave 17898 max 17898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17898 Ave neighs/atom = 154.293 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579684 -376.00573 -376.00573 1561.7994 192.49436 760.59273 3732.3111 -376.00573 0 579700 -376.28125 -376.28125 -1246.0328 -2050.4883 -1020.1989 -667.41108 -376.28125 0 579800 -376.34135 -376.34135 -111.30865 -173.46324 -89.016621 -71.446096 -376.34135 0 579900 -376.34409 -376.34409 -15.00526 -33.342679 -22.342279 10.669178 -376.34409 0 580000 -376.34433 -376.34433 6.411886 -6.0196873 21.943509 3.3118364 -376.34433 0 580100 -376.34437 -376.34437 -0.048100889 0.39707145 -1.0117629 0.47038879 -376.34437 0 580200 -376.34437 -376.34437 -0.025865794 -0.016836126 -0.030255178 -0.030506076 -376.34437 0 580300 -376.34437 -376.34437 -0.00063188076 -0.0041076408 0.00017200017 0.0020399983 -376.34437 0 580400 -376.34437 -376.34437 -0.00013736197 -1.85186e-05 -0.00019026628 -0.00020330102 -376.34437 0 580500 -376.34437 -376.34437 1.2113095e-07 1.0699213e-07 6.8009162e-08 1.8839154e-07 -376.34437 0 580553 -376.34437 -376.34437 4.3961304e-09 8.8557671e-09 2.4979359e-09 1.8346883e-09 -376.34437 0 Loop time of 1.05961 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.005725786 -376.344366024 -376.344366024 Force two-norm initial, final = 5.37293 1.28383e-11 Force max component initial, final = 4.81 1.14676e-11 Final line search alpha, max atom move = 1 1.14676e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90973 | 0.90973 | 0.90973 | 0.0 | 85.86 Neigh | 0.054543 | 0.054543 | 0.054543 | 0.0 | 5.15 Comm | 0.021563 | 0.021563 | 0.021563 | 0.0 | 2.03 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.10 Other | | 0.07256 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17926 ave 17926 max 17926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17926 Ave neighs/atom = 154.534 Neighbor list builds = 98 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580553 -375.97932 -375.97932 1311.6117 -82.021013 391.12975 3625.7263 -375.97932 0 580600 -376.22404 -376.22404 -45.529257 -27.675357 -94.421199 -14.491213 -376.22404 0 580700 -376.24445 -376.24445 -74.303322 -106.40479 -11.275857 -105.22932 -376.24445 0 580800 -376.24689 -376.24689 26.344534 135.45648 -70.333713 13.910832 -376.24689 0 580900 -376.25023 -376.25023 -0.43044415 14.579615 19.837583 -35.70853 -376.25023 0 581000 -376.25033 -376.25033 -1.2331106 -4.5256879 -1.4539605 2.2803167 -376.25033 0 581100 -376.25036 -376.25036 0.059511919 -0.041316684 0.13423968 0.085612761 -376.25036 0 581200 -376.25036 -376.25036 -0.00074182843 0.005951608 -0.024319184 0.016142091 -376.25036 0 581259 -376.25036 -376.25036 0.005858273 0.0053711644 0.0069362707 0.0052673838 -376.25036 0 Loop time of 0.878028 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.979315134 -376.250364773 -376.250364773 Force two-norm initial, final = 5.08357 1.39648e-05 Force max component initial, final = 4.68206 9.00691e-06 Final line search alpha, max atom move = 1 9.00691e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73909 | 0.73909 | 0.73909 | 0.0 | 84.18 Neigh | 0.062876 | 0.062876 | 0.062876 | 0.0 | 7.16 Comm | 0.018346 | 0.018346 | 0.018346 | 0.0 | 2.09 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.09 Other | | 0.05681 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17830 ave 17830 max 17830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17830 Ave neighs/atom = 153.707 Neighbor list builds = 112 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581259 -376.05662 -376.05662 403.80957 -679.19087 -269.66254 2160.2821 -376.05662 0 581300 -376.16846 -376.16846 29.418304 37.153666 18.597672 32.503573 -376.16846 0 581400 -376.17109 -376.17109 15.407313 7.8527761 23.222054 15.14711 -376.17109 0 581500 -376.1713 -376.1713 2.4397389 3.3533828 2.19151 1.7743239 -376.1713 0 581600 -376.1713 -376.1713 0.39812663 0.28385553 0.52365253 0.38687183 -376.1713 0 581700 -376.1713 -376.1713 0.007020121 -0.0066705797 -0.043644539 0.071375482 -376.1713 0 581800 -376.1713 -376.1713 0.022547622 0.02435985 0.13984054 -0.096557527 -376.1713 0 581900 -376.1713 -376.1713 0.017216765 0.017819298 -0.020625426 0.054456424 -376.1713 0 582000 -376.1713 -376.1713 0.002199335 0.0017251289 0.0027019396 0.0021709366 -376.1713 0 582100 -376.1713 -376.1713 -1.080617e-06 -1.0721336e-05 4.9982343e-07 6.9796616e-06 -376.1713 0 582168 -376.1713 -376.1713 -1.9441896e-08 -1.1353227e-08 -1.2113853e-08 -3.4858609e-08 -376.1713 0 Loop time of 1.01258 on 1 procs for 909 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 = -376.056615466 -376.171301649 -376.171301649 Force two-norm initial, final = 3.25782 5.78541e-11 Force max component initial, final = 2.80282 4.5145e-11 Final line search alpha, max atom move = 1 4.5145e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92178 | 0.92178 | 0.92178 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 1.88 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.11 Other | | 0.07047 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17614 ave 17614 max 17614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17614 Ave neighs/atom = 151.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582168 -376.04448 -376.04448 361.48449 -33.126399 212.31138 905.26848 -376.04448 0 582200 -376.06894 -376.06894 -13.926886 -87.927494 74.527201 -28.380365 -376.06894 0 582300 -376.07051 -376.07051 -2.2196888 11.114703 -1.3901094 -16.38366 -376.07051 0 582400 -376.07068 -376.07068 -0.77024124 -0.37028098 -2.2488717 0.30842894 -376.07068 0 582500 -376.07069 -376.07069 0.74393626 0.18323176 1.1896071 0.85896994 -376.07069 0 582600 -376.07069 -376.07069 -0.012810278 -0.11328034 0.028653177 0.046196328 -376.07069 0 582700 -376.07069 -376.07069 -0.00021483041 -0.0005551653 -0.0042122986 0.0041229727 -376.07069 0 582800 -376.07069 -376.07069 -0.00014794038 0.00011917729 -0.00038953938 -0.00017345906 -376.07069 0 582892 -376.07069 -376.07069 -1.4588934e-05 -1.5491664e-05 -1.1501117e-05 -1.6774021e-05 -376.07069 0 Loop time of 0.817678 on 1 procs for 724 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.044481925 -376.070687871 -376.070687871 Force two-norm initial, final = 1.3648 3.32995e-08 Force max component initial, final = 1.17525 2.17611e-08 Final line search alpha, max atom move = 1 2.17611e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74124 | 0.74124 | 0.74124 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015539 | 0.015539 | 0.015539 | 0.0 | 1.90 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.10 Other | | 0.05994 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17558 ave 17558 max 17558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17558 Ave neighs/atom = 151.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582892 -375.85619 -375.85619 450.46298 -228.75598 -83.606077 1663.751 -375.85619 0 582900 -375.91615 -375.91615 472.31317 662.9656 553.13832 200.8356 -375.91615 0 583000 -375.94031 -375.94031 14.943552 7.5009792 18.729023 18.600652 -375.94031 0 583100 -375.94045 -375.94045 15.765825 18.154542 7.7293311 21.413602 -375.94045 0 583200 -375.94045 -375.94045 -0.12843516 -0.051700504 -0.16617367 -0.16743131 -375.94045 0 583300 -375.94045 -375.94045 0.0087206116 0.0061128138 0.0057226229 0.014326398 -375.94045 0 583400 -375.94045 -375.94045 0.00014896706 0.00020846534 -0.00051812783 0.00075656365 -375.94045 0 583500 -375.94045 -375.94045 7.544272e-06 8.8585809e-06 7.1105375e-06 6.6636976e-06 -375.94045 0 583600 -375.94045 -375.94045 -3.4459254e-09 -7.7827985e-08 1.7257254e-10 6.7317636e-08 -375.94045 0 583676 -375.94045 -375.94045 5.7625171e-09 9.4649816e-09 -2.2148161e-09 1.0037386e-08 -375.94045 0 Loop time of 0.866447 on 1 procs for 784 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 = -375.856188788 -375.940449635 -375.940449635 Force two-norm initial, final = 2.46688 2.17787e-11 Force max component initial, final = 2.16161 1.30423e-11 Final line search alpha, max atom move = 1 1.30423e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78803 | 0.78803 | 0.78803 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01642 | 0.01642 | 0.01642 | 0.0 | 1.90 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.10 Other | | 0.06094 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17554 ave 17554 max 17554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17554 Ave neighs/atom = 151.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583676 -375.67156 -375.67156 246.31206 -65.021315 -63.762227 867.71974 -375.67156 0 583700 -375.72556 -375.72556 525.87464 682.75482 403.20412 491.66497 -375.72556 0 583800 -375.73304 -375.73304 20.98391 44.853467 0.014647985 18.083616 -375.73304 0 583900 -375.73332 -375.73332 -3.6364548 -2.8364303 -3.493137 -4.5797972 -375.73332 0 584000 -375.73333 -375.73333 0.2974073 0.18225363 0.4196143 0.29035397 -375.73333 0 584100 -375.73333 -375.73333 -0.057482997 -0.046194682 -0.1048078 -0.021446508 -375.73333 0 584200 -375.73333 -375.73333 -0.0013152226 -0.0044473374 -0.0018089071 0.0023105766 -375.73333 0 584300 -375.73333 -375.73333 -0.00056953974 -0.0015356431 8.3737416e-05 -0.0002567135 -375.73333 0 584400 -375.73333 -375.73333 6.698562e-05 0.00099772681 -0.00087978035 8.3010395e-05 -375.73333 0 584465 -375.73333 -375.73333 -5.4938115e-06 -9.0747639e-06 4.1233458e-05 -4.8640128e-05 -375.73333 0 Loop time of 0.899653 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.671560333 -375.73332819 -375.73332819 Force two-norm initial, final = 1.42207 8.44395e-08 Force max component initial, final = 1.1282 6.32759e-08 Final line search alpha, max atom move = 1 6.32759e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82014 | 0.82014 | 0.82014 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01691 | 0.01691 | 0.01691 | 0.0 | 1.88 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.10 Other | | 0.06155 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584465 -375.39497 -375.39497 212.37381 515.9924 34.024656 87.104375 -375.39497 0 584500 -375.50836 -375.50836 383.07248 575.28185 494.81054 79.125055 -375.50836 0 584600 -375.51392 -375.51392 8.5214133 9.218426 9.5529771 6.7928368 -375.51392 0 584700 -375.51419 -375.51419 -4.9359536 -2.9609743 -10.209466 -1.6374202 -375.51419 0 584800 -375.5142 -375.5142 1.922917 1.4075152 1.0319051 3.3293307 -375.5142 0 584900 -375.5142 -375.5142 -0.49649981 -0.84408162 -0.7190984 0.073680584 -375.5142 0 585000 -375.5142 -375.5142 -0.42115484 -0.24122027 -0.59151488 -0.43072939 -375.5142 0 585100 -375.5142 -375.5142 -0.32622268 -0.40435085 -0.32127629 -0.2530409 -375.5142 0 585200 -375.5142 -375.5142 0.63974811 0.5930961 0.75252347 0.57362477 -375.5142 0 585300 -375.5142 -375.5142 0.013545168 0.042032486 0.036974565 -0.038371548 -375.5142 0 585400 -375.5142 -375.5142 0.010715441 0.015775418 0.019308369 -0.0029374649 -375.5142 0 585460 -375.5142 -375.5142 0.0003810742 0.0021414925 -0.0018267996 0.0008285297 -375.5142 0 Loop time of 1.12844 on 1 procs for 995 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.394972753 -375.514204782 -375.514204782 Force two-norm initial, final = 1.06105 4.2498e-06 Force max component initial, final = 0.671346 2.78375e-06 Final line search alpha, max atom move = 1 2.78375e-06 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0269 | 1.0269 | 1.0269 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 1.88 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.10 Other | | 0.079 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17584 ave 17584 max 17584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17584 Ave neighs/atom = 151.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585460 -375.2813 -375.2813 86.952806 788.45533 114.09571 -641.69262 -375.2813 0 585500 -375.41873 -375.41873 -56.754771 -85.513194 -2.1728318 -82.578288 -375.41873 0 585600 -375.42405 -375.42405 35.757642 16.050468 38.367851 52.854607 -375.42405 0 585700 -375.42415 -375.42415 -2.2177868 -1.3427876 -3.7316776 -1.5788952 -375.42415 0 585800 -375.42415 -375.42415 -2.3641365 -0.4656893 -4.5082743 -2.1184458 -375.42415 0 585900 -375.42415 -375.42415 0.035005507 0.045267296 0.024593785 0.035155441 -375.42415 0 586000 -375.42415 -375.42415 0.0087908687 0.017334123 0.018518354 -0.0094798705 -375.42415 0 586100 -375.42415 -375.42415 4.7708309e-05 -0.00018526551 -0.00016315436 0.0004915448 -375.42415 0 586200 -375.42415 -375.42415 -0.00013620131 -0.00013402588 -0.0001425182 -0.00013205985 -375.42415 0 586300 -375.42415 -375.42415 2.4923368e-08 -7.8971049e-09 8.1774313e-08 8.9289669e-10 -375.42415 0 586350 -375.42415 -375.42415 2.2168507e-08 2.4958278e-08 1.142842e-08 3.0118821e-08 -375.42415 0 Loop time of 1.01297 on 1 procs for 890 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 = -375.281303327 -375.424151663 -375.424151663 Force two-norm initial, final = 1.66239 5.34412e-11 Force max component initial, final = 1.02582 3.92316e-11 Final line search alpha, max atom move = 1 3.92316e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91347 | 0.91347 | 0.91347 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022741 | 0.022741 | 0.022741 | 0.0 | 2.24 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.11 Other | | 0.07544 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17594 ave 17594 max 17594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17594 Ave neighs/atom = 151.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586350 -375.32246 -375.32246 -144.01314 815.47427 112.39225 -1359.9059 -375.32246 0 586400 -375.44039 -375.44039 -35.42867 -141.09118 20.586062 14.219105 -375.44039 0 586500 -375.44345 -375.44345 -1.6682723 8.6132966 -9.9933686 -3.6247448 -375.44345 0 586600 -375.44352 -375.44352 1.8617276 3.7267612 0.73677951 1.121642 -375.44352 0 586700 -375.44352 -375.44352 0.40205641 1.44408 0.95591007 -1.1938208 -375.44352 0 586800 -375.44353 -375.44353 0.0031949241 -0.0042150735 0.046143004 -0.032343158 -375.44353 0 586900 -375.44353 -375.44353 0.0073355746 -0.00012788215 0.0062372549 0.015897351 -375.44353 0 587000 -375.44353 -375.44353 1.6700316e-05 -3.0733342e-06 5.6700389e-05 -3.5261072e-06 -375.44353 0 587100 -375.44353 -375.44353 1.7591454e-08 -9.1395446e-08 1.2991585e-08 1.3117822e-07 -375.44353 0 587200 -375.44353 -375.44353 -1.9252781e-08 -1.8225999e-08 -1.4683641e-08 -2.4848703e-08 -375.44353 0 587239 -375.44353 -375.44353 4.0528378e-09 2.9021683e-09 1.8522956e-09 7.4040494e-09 -375.44353 0 Loop time of 1.01869 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.322463113 -375.443525726 -375.443525726 Force two-norm initial, final = 2.36308 1.18466e-11 Force max component initial, final = 1.76767 9.64355e-12 Final line search alpha, max atom move = 1 9.64355e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92438 | 0.92438 | 0.92438 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01874 | 0.01874 | 0.01874 | 0.0 | 1.84 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.11 Other | | 0.07422 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587239 -375.43632 -375.43632 -201.95454 988.89681 195.22607 -1789.9865 -375.43632 0 587300 -375.57264 -375.57264 129.16327 11.863586 215.32161 160.30462 -375.57264 0 587400 -375.57489 -375.57489 -5.5639418 -10.481478 1.4865115 -7.696859 -375.57489 0 587500 -375.57493 -375.57493 2.1118471 2.1327408 5.077034 -0.87423354 -375.57493 0 587600 -375.57493 -375.57493 3.4284509 1.5360493 5.2672015 3.4821021 -375.57493 0 587700 -375.57493 -375.57493 0.56822486 0.44432766 -0.16226819 1.4226151 -375.57493 0 587800 -375.57493 -375.57493 0.066736834 0.05686344 0.12715918 0.016187881 -375.57493 0 587900 -375.57493 -375.57493 0.0003513401 -0.0092267044 0.0099649948 0.00031572988 -375.57493 0 588000 -375.57493 -375.57493 -9.5867999e-05 0.00021531138 -0.00016441314 -0.00033850225 -375.57493 0 588100 -375.57493 -375.57493 -4.6194955e-08 9.7084854e-09 -8.5613932e-08 -6.267942e-08 -375.57493 0 588181 -375.57493 -375.57493 1.0659766e-09 5.5647865e-09 1.6775743e-09 -4.0444312e-09 -375.57493 0 Loop time of 1.06727 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.436318732 -375.574934435 -375.574934435 Force two-norm initial, final = 2.97887 1.32216e-11 Force max component initial, final = 2.32288 7.18647e-12 Final line search alpha, max atom move = 1 7.18647e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95729 | 0.95729 | 0.95729 | 0.0 | 89.69 Neigh | 0.014738 | 0.014738 | 0.014738 | 0.0 | 1.38 Comm | 0.021146 | 0.021146 | 0.021146 | 0.0 | 1.98 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.10 Other | | 0.07285 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17538 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17538 Ave neighs/atom = 151.19 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588181 -375.59869 -375.59869 -425.44279 782.36812 168.60521 -2227.3017 -375.59869 0 588200 -375.7365 -375.7365 -28.501563 26.673974 -77.446361 -34.732302 -375.7365 0 588300 -375.75066 -375.75066 28.349579 64.797884 -3.5124291 23.763283 -375.75066 0 588400 -375.75073 -375.75073 -2.3343417 -10.327767 -4.7683675 8.0931091 -375.75073 0 588500 -375.75074 -375.75074 0.37180592 0.17289026 0.41790255 0.52462496 -375.75074 0 588600 -375.75074 -375.75074 0.14465027 -0.029392264 0.30887555 0.15446753 -375.75074 0 588700 -375.75074 -375.75074 0.018777617 0.042048522 -0.0025547099 0.01683904 -375.75074 0 588800 -375.75074 -375.75074 0.032500071 0.047203908 0.023717745 0.026578559 -375.75074 0 588852 -375.75074 -375.75074 -0.006559216 -0.00061054425 -0.012104426 -0.0069626777 -375.75074 0 Loop time of 0.762053 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.59869414 -375.750736978 -375.750736978 Force two-norm initial, final = 3.40619 2.30891e-05 Force max component initial, final = 2.88292 1.56197e-05 Final line search alpha, max atom move = 1 1.56197e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69432 | 0.69432 | 0.69432 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014282 | 0.014282 | 0.014282 | 0.0 | 1.87 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.10 Other | | 0.05253 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588852 -375.72475 -375.72475 -68.990829 946.54768 330.0626 -1483.5828 -375.72475 0 588900 -375.91397 -375.91397 197.71712 64.819827 454.80248 73.529061 -375.91397 0 589000 -375.91791 -375.91791 0.70289574 3.8035839 -5.1305865 3.4356898 -375.91791 0 589100 -375.91799 -375.91799 -2.3506647 3.1171073 -6.1178034 -4.0512981 -375.91799 0 589200 -375.91801 -375.91801 0.10804078 0.029475327 0.67922424 -0.38457722 -375.91801 0 589300 -375.91801 -375.91801 -0.016654171 0.014825351 -0.00040779794 -0.064380065 -375.91801 0 589385 -375.91801 -375.91801 0.0016378033 0.0013250172 0.0034967232 9.1669421e-05 -375.91801 0 Loop time of 0.627387 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.724749639 -375.918012662 -375.918012662 Force two-norm initial, final = 2.83913 5.63656e-06 Force max component initial, final = 1.9165 4.50918e-06 Final line search alpha, max atom move = 1 4.50918e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56976 | 0.56976 | 0.56976 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011526 | 0.011526 | 0.011526 | 0.0 | 1.84 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.09 Other | | 0.0454 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17678 ave 17678 max 17678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17678 Ave neighs/atom = 152.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589385 -375.87104 -375.87104 -36.270234 741.70098 65.613547 -916.12523 -375.87104 0 589400 -376.06803 -376.06803 -357.85737 -1221.9778 79.938907 68.466817 -376.06803 0 589500 -376.0882 -376.0882 -1.4092407 -10.750989 -5.5658282 12.089095 -376.0882 0 589600 -376.08916 -376.08916 6.3090469 20.320023 9.9413916 -11.334274 -376.08916 0 589700 -376.08933 -376.08933 -1.120972 -1.6061542 0.66280602 -2.4195678 -376.08933 0 589800 -376.0894 -376.0894 0.43160326 0.41637804 0.20181383 0.6766179 -376.0894 0 589900 -376.0894 -376.0894 -0.0019636328 0.0010067657 0.015931479 -0.022829144 -376.0894 0 589943 -376.0894 -376.0894 0.001334479 0.0011773047 0.001556563 0.0012695692 -376.0894 0 Loop time of 0.642478 on 1 procs for 558 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 = -375.871041765 -376.089402739 -376.089402739 Force two-norm initial, final = 2.32131 3.04771e-06 Force max component initial, final = 1.18247 2.0081e-06 Final line search alpha, max atom move = 1 2.0081e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58473 | 0.58473 | 0.58473 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012189 | 0.012189 | 0.012189 | 0.0 | 1.90 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.10 Other | | 0.04478 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589943 -376.04618 -376.04618 83.632868 427.98763 -0.56454131 -176.52449 -376.04618 0 590000 -376.25845 -376.25845 28.01032 66.062071 100.31677 -82.34788 -376.25845 0 590100 -376.26142 -376.26142 2.365129 -8.8061314 -22.383437 38.284956 -376.26142 0 590200 -376.26181 -376.26181 1.2673738 2.2083673 -0.14396181 1.737716 -376.26181 0 590300 -376.26181 -376.26181 -0.31423733 -1.5903216 -1.0228255 1.6704351 -376.26181 0 590400 -376.26181 -376.26181 0.1687076 -0.025182865 0.32202459 0.20928108 -376.26181 0 590500 -376.26181 -376.26181 0.029249959 -0.0014020267 0.03532995 0.053821954 -376.26181 0 590505 -376.26181 -376.26181 -0.011753586 -0.0033135687 -0.024807202 -0.0071399883 -376.26181 0 Loop time of 0.639197 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.046184008 -376.261813124 -376.261813124 Force two-norm initial, final = 1.8596 3.50223e-05 Force max component initial, final = 0.588659 3.20205e-05 Final line search alpha, max atom move = 1 3.20205e-05 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5803 | 0.5803 | 0.5803 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011767 | 0.011767 | 0.011767 | 0.0 | 1.84 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.10 Other | | 0.04636 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590505 -376.21314 -376.21314 -21.438653 -652.33525 10.592023 577.42727 -376.21314 0 590600 -376.4159 -376.4159 42.327708 165.9233 -4.1364308 -34.803749 -376.4159 0 590700 -376.41687 -376.41687 -16.617597 -7.7980968 -30.32919 -11.725503 -376.41687 0 590800 -376.417 -376.417 -0.80107916 1.9807415 -4.6846554 0.30067646 -376.417 0 590900 -376.41701 -376.41701 -0.5425728 -0.47759912 0.026898192 -1.1770175 -376.41701 0 591000 -376.41701 -376.41701 -0.046044641 0.028050148 -0.086412556 -0.079771515 -376.41701 0 591100 -376.41701 -376.41701 -0.0031432485 -0.009838699 -0.0030385217 0.0034474753 -376.41701 0 591200 -376.41701 -376.41701 -0.00075533908 -0.00010347765 -0.00080898682 -0.0013535528 -376.41701 0 591300 -376.41701 -376.41701 -5.262593e-08 -2.2163273e-06 1.2427952e-06 8.1565426e-07 -376.41701 0 591337 -376.41701 -376.41701 -1.0906287e-08 -1.1845611e-08 -1.4906581e-08 -5.9666697e-09 -376.41701 0 Loop time of 0.955866 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.213136644 -376.417010252 -376.417010252 Force two-norm initial, final = 2.04424 3.6807e-11 Force max component initial, final = 0.841765 1.92314e-11 Final line search alpha, max atom move = 1 1.92314e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8723 | 0.8723 | 0.8723 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017719 | 0.017719 | 0.017719 | 0.0 | 1.85 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.10 Other | | 0.06474 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591337 -376.3313 -376.3313 141.65185 -835.98222 -69.039142 1329.9769 -376.3313 0 591400 -376.52036 -376.52036 4.0225761 169.1275 -63.457093 -93.602682 -376.52036 0 591500 -376.52583 -376.52583 -11.634934 -12.18379 -16.883691 -5.8373218 -376.52583 0 591600 -376.52615 -376.52615 -14.60622 2.0825663 -16.920645 -28.980581 -376.52615 0 591700 -376.52617 -376.52617 1.1713838 1.6004486 0.94302072 0.97068193 -376.52617 0 591800 -376.52617 -376.52617 0.066074844 0.14493827 0.069066417 -0.015780149 -376.52617 0 591900 -376.52617 -376.52617 0.042770027 0.071989847 0.096792848 -0.040472613 -376.52617 0 592000 -376.52617 -376.52617 0.097488421 0.102189 0.078115342 0.11216092 -376.52617 0 592100 -376.52617 -376.52617 0.0021021353 0.0017055086 0.00045493491 0.0041459625 -376.52617 0 592146 -376.52617 -376.52617 0.00043999492 -0.00080731843 0.0030363095 -0.00090900632 -376.52617 0 Loop time of 0.945408 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 = -376.33130097 -376.5261657 -376.5261657 Force two-norm initial, final = 2.54941 6.00627e-06 Force max component initial, final = 1.71531 3.92054e-06 Final line search alpha, max atom move = 1 3.92054e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84899 | 0.84899 | 0.84899 | 0.0 | 89.80 Neigh | 0.012403 | 0.012403 | 0.012403 | 0.0 | 1.31 Comm | 0.018314 | 0.018314 | 0.018314 | 0.0 | 1.94 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.10 Other | | 0.06461 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17850 ave 17850 max 17850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17850 Ave neighs/atom = 153.879 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592146 -376.43386 -376.43386 336.84606 -807.6423 -5.841728 1824.0222 -376.43386 0 592200 -376.58038 -376.58038 58.188387 88.820233 2.3111819 83.433747 -376.58038 0 592300 -376.58207 -376.58207 6.5624937 5.0670311 7.0495137 7.5709362 -376.58207 0 592400 -376.5822 -376.5822 3.6862417 3.4885244 3.3586949 4.2115059 -376.5822 0 592500 -376.5822 -376.5822 -1.463506 -0.41003203 -2.1192056 -1.8612803 -376.5822 0 592600 -376.5822 -376.5822 -0.0066823147 -0.005645625 -0.00080739773 -0.013593921 -376.5822 0 592661 -376.5822 -376.5822 -0.00071659711 -0.00065301522 -0.00068477618 -0.00081199993 -376.5822 0 Loop time of 0.58735 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.433859195 -376.582199299 -376.582199299 Force two-norm initial, final = 2.86465 1.68468e-06 Force max component initial, final = 2.35325 1.04481e-06 Final line search alpha, max atom move = 1 1.04481e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53514 | 0.53514 | 0.53514 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 1.87 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.10 Other | | 0.04056 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592661 -376.47055 -376.47055 262.48136 -1173.519 43.114758 1917.8484 -376.47055 0 592700 -376.57262 -376.57262 52.703115 148.00728 -108.76642 118.86849 -376.57262 0 592800 -376.5773 -376.5773 -118.6176 -112.58251 -64.357286 -178.91299 -376.5773 0 592900 -376.57804 -376.57804 -1.0881998 -2.1764171 -0.42366663 -0.66451564 -376.57804 0 593000 -376.57805 -376.57805 -1.2778902 -0.55109793 -0.3089857 -2.9735869 -376.57805 0 593100 -376.57805 -376.57805 -0.083155725 -0.04071873 -0.10841866 -0.10032979 -376.57805 0 593200 -376.57805 -376.57805 -0.00069015946 0.00042323799 -0.0020657947 -0.00042792169 -376.57805 0 593300 -376.57805 -376.57805 -2.4048498e-05 4.0225943e-05 -3.5071534e-05 -7.7299902e-05 -376.57805 0 593362 -376.57805 -376.57805 -6.6565085e-06 -1.236648e-05 -1.1394765e-06 -6.4635691e-06 -376.57805 0 Loop time of 0.796899 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.470548837 -376.578047157 -376.578047157 Force two-norm initial, final = 3.05937 2.15693e-08 Force max component initial, final = 2.47649 1.60017e-08 Final line search alpha, max atom move = 1 1.60017e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72272 | 0.72272 | 0.72272 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018116 | 0.018116 | 0.018116 | 0.0 | 2.27 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.10 Other | | 0.0551 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593362 -376.52001 -376.52001 290.89911 -881.04895 156.59875 1597.1475 -376.52001 0 593400 -376.59162 -376.59162 -75.962532 5.7973922 -80.413687 -153.2713 -376.59162 0 593500 -376.59984 -376.59984 -9.897357 -35.034305 10.604236 -5.2620022 -376.59984 0 593600 -376.60024 -376.60024 -1.2531013 -2.0913041 -0.68142648 -0.98657338 -376.60024 0 593700 -376.60027 -376.60027 -3.7194771 -4.1843789 -5.2700044 -1.7040482 -376.60027 0 593800 -376.60027 -376.60027 0.34634751 0.19297555 0.64548451 0.20058248 -376.60027 0 593900 -376.60028 -376.60028 0.85790306 0.77747079 0.95884045 0.83739796 -376.60028 0 594000 -376.60028 -376.60028 0.41445986 0.58571702 0.34332285 0.31433971 -376.60028 0 594100 -376.60028 -376.60028 0.36033124 0.49646879 0.14503574 0.43948919 -376.60028 0 594200 -376.60028 -376.60028 0.0036099211 0.00024188793 0.0090773066 0.0015105688 -376.60028 0 594300 -376.60028 -376.60028 -0.00035548083 0.00029630609 -0.00098245121 -0.00038029738 -376.60028 0 594400 -376.60028 -376.60028 1.2202496e-05 1.6086411e-05 1.4112364e-05 6.4087128e-06 -376.60028 0 594500 -376.60028 -376.60028 3.2395912e-09 4.969666e-09 -7.4291245e-09 1.2178232e-08 -376.60028 0 594527 -376.60028 -376.60028 1.040785e-09 3.4713142e-09 -2.4455552e-09 2.096596e-09 -376.60028 0 Loop time of 1.35839 on 1 procs for 1165 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 = -376.520009904 -376.600275727 -376.600275727 Force two-norm initial, final = 2.4932 9.07283e-12 Force max component initial, final = 2.06102 4.48439e-12 Final line search alpha, max atom move = 1 4.48439e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2355 | 1.2355 | 1.2355 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025534 | 0.025534 | 0.025534 | 0.0 | 1.88 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.10 Other | | 0.09574 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17788 ave 17788 max 17788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17788 Ave neighs/atom = 153.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594527 -376.58705 -376.58705 -13.775923 -679.41653 -113.40309 751.49185 -376.58705 0 594600 -376.6312 -376.6312 33.908675 -1.7600832 58.870893 44.615215 -376.6312 0 594700 -376.63179 -376.63179 -2.4031438 -3.0834325 -7.8185703 3.6925714 -376.63179 0 594800 -376.63184 -376.63184 -4.2758046 -6.1790983 -11.476095 4.8277797 -376.63184 0 594900 -376.63184 -376.63184 0.079109022 -0.16509586 0.39882273 0.0036002036 -376.63184 0 595000 -376.63184 -376.63184 0.0165445 -0.061951982 0.042256066 0.069329417 -376.63184 0 595100 -376.63184 -376.63184 5.3263385e-05 -0.0062863701 0.0010716774 0.0053744828 -376.63184 0 595200 -376.63184 -376.63184 -0.0016069541 -0.0027179372 -0.00056127907 -0.0015416459 -376.63184 0 595233 -376.63184 -376.63184 0.0033035723 0.0029203066 0.0039455604 0.0030448497 -376.63184 0 Loop time of 0.838204 on 1 procs for 706 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.587050292 -376.631843742 -376.631843742 Force two-norm initial, final = 1.52423 7.45625e-06 Force max component initial, final = 0.969148 5.0843e-06 Final line search alpha, max atom move = 1 5.0843e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75994 | 0.75994 | 0.75994 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018552 | 0.018552 | 0.018552 | 0.0 | 2.21 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.05874 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595233 -376.6709 -376.6709 189.87242 176.32412 -88.591626 481.88478 -376.6709 0 595300 -376.70242 -376.70242 -16.09541 -5.9344459 -14.552138 -27.799645 -376.70242 0 595400 -376.70272 -376.70272 2.4227895 3.2684262 5.7571967 -1.7572545 -376.70272 0 595500 -376.70275 -376.70275 -3.4612905 -6.2068823 -0.17863944 -3.9983497 -376.70275 0 595600 -376.70276 -376.70276 -0.09546394 -0.74267429 0.23335055 0.22293192 -376.70276 0 595700 -376.70276 -376.70276 0.0021698169 0.0016650766 0.0020171939 0.0028271801 -376.70276 0 595703 -376.70276 -376.70276 6.3596206e-05 0.00017601164 -9.1639507e-06 2.3940925e-05 -376.70276 0 Loop time of 0.552807 on 1 procs for 470 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 = -376.670898818 -376.702755302 -376.702755302 Force two-norm initial, final = 1.02227 3.99201e-07 Force max component initial, final = 0.621059 2.26931e-07 Final line search alpha, max atom move = 1 2.26931e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5002 | 0.5002 | 0.5002 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010267 | 0.010267 | 0.010267 | 0.0 | 1.86 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.10 Other | | 0.04169 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595703 -376.75284 -376.75284 292.77659 994.07306 52.705789 -168.44906 -376.75284 0 595800 -376.78642 -376.78642 -9.2398199 -5.7829625 -15.49764 -6.4388573 -376.78642 0 595900 -376.78649 -376.78649 -2.5268933 -4.2723598 -1.7535732 -1.5547469 -376.78649 0 596000 -376.78649 -376.78649 -0.28231281 -0.33498197 -0.31905458 -0.19290189 -376.78649 0 596100 -376.78649 -376.78649 -0.00046000555 -0.0010951805 0.0036755664 -0.0039604025 -376.78649 0 596109 -376.78649 -376.78649 -0.00070617356 0.00081138105 0.0003749132 -0.0033048149 -376.78649 0 Loop time of 0.47861 on 1 procs for 406 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 = -376.752841302 -376.78649405 -376.78649405 Force two-norm initial, final = 1.49961 4.82948e-06 Force max component initial, final = 1.28161 4.26879e-06 Final line search alpha, max atom move = 1 4.26879e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4346 | 0.4346 | 0.4346 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088985 | 0.0088985 | 0.0088985 | 0.0 | 1.86 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.10 Other | | 0.03455 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596109 -376.75511 -376.75511 12.732052 905.71876 -97.814536 -769.70807 -376.75511 0 596200 -376.81018 -376.81018 13.842701 37.989205 10.150616 -6.6117185 -376.81018 0 596300 -376.81033 -376.81033 0.34572297 -1.8409786 1.5579948 1.3201527 -376.81033 0 596400 -376.81034 -376.81034 -1.0373894 -0.13977978 -1.2163536 -1.7560348 -376.81034 0 596500 -376.81034 -376.81034 -0.091732633 -0.22739281 -0.031643747 -0.016161347 -376.81034 0 596600 -376.81034 -376.81034 -0.096599438 -0.061379118 -0.10992509 -0.1184941 -376.81034 0 596700 -376.81034 -376.81034 -2.5975323e-06 -0.00019532562 0.00015667562 3.0857402e-05 -376.81034 0 596800 -376.81034 -376.81034 4.7799827e-05 3.1423078e-05 5.8228089e-05 5.3748313e-05 -376.81034 0 596900 -376.81034 -376.81034 -1.926139e-08 1.4105552e-07 -4.1039277e-08 -1.5780042e-07 -376.81034 0 596952 -376.81034 -376.81034 -2.5133802e-10 1.081735e-09 -1.0300569e-09 -8.0569215e-10 -376.81034 0 Loop time of 0.984152 on 1 procs for 843 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 = -376.755112681 -376.81034035 -376.81034035 Force two-norm initial, final = 1.7122 8.0628e-12 Force max component initial, final = 1.16851 2.4483e-12 Final line search alpha, max atom move = 1 2.4483e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89617 | 0.89617 | 0.89617 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018179 | 0.018179 | 0.018179 | 0.0 | 1.85 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.10 Other | | 0.06865 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596952 -376.63577 -376.63577 510.12631 1929.9859 78.537478 -478.14443 -376.63577 0 597000 -376.75161 -376.75161 159.49004 214.83595 245.01679 18.617392 -376.75161 0 597100 -376.75479 -376.75479 -2.0446169 -2.9143344 -20.115168 16.895651 -376.75479 0 597200 -376.75485 -376.75485 -3.7979631 -3.4607663 -4.7588976 -3.1742253 -376.75485 0 597300 -376.75486 -376.75486 -0.35017805 0.077302491 -0.41212208 -0.71571455 -376.75486 0 597400 -376.75486 -376.75486 -0.010119745 -0.018131078 -0.098154147 0.085925989 -376.75486 0 597500 -376.75486 -376.75486 0.0010201178 0.0010955972 0.0008551058 0.0011096505 -376.75486 0 597600 -376.75486 -376.75486 -4.0974375e-06 1.0195679e-05 1.8233001e-05 -4.0720993e-05 -376.75486 0 597700 -376.75486 -376.75486 5.7519888e-08 1.5077039e-07 -1.6637173e-09 2.345299e-08 -376.75486 0 597800 -376.75486 -376.75486 2.3461812e-10 6.930964e-09 -3.3500954e-09 -2.8770143e-09 -376.75486 0 597832 -376.75486 -376.75486 -1.9354996e-10 -1.2971353e-10 -1.2400642e-09 7.8912785e-10 -376.75486 0 Loop time of 1.03288 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 = -376.635766804 -376.754857886 -376.754857886 Force two-norm initial, final = 2.70932 2.5783e-12 Force max component initial, final = 2.49139 1.60158e-12 Final line search alpha, max atom move = 1 1.60158e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93842 | 0.93842 | 0.93842 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019592 | 0.019592 | 0.019592 | 0.0 | 1.90 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.10 Other | | 0.07366 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597832 -376.40924 -376.40924 693.66884 1940.6765 403.97232 -263.64228 -376.40924 0 597900 -376.61294 -376.61294 -257.93958 -163.96026 -372.34976 -237.50872 -376.61294 0 598000 -376.762 -376.762 20.963513 474.63542 -175.85673 -235.88816 -376.762 0 598100 -376.77534 -376.77534 2.6913761 6.434456 -4.4713262 6.1109986 -376.77534 0 598200 -376.77635 -376.77635 -3.3748766 -6.7551813 -6.3430491 2.9736006 -376.77635 0 598300 -376.7764 -376.7764 0.080642424 2.5097154 -8.8993766 6.6315884 -376.7764 0 598400 -376.77642 -376.77642 -0.28969472 1.0538117 -2.0616026 0.13870677 -376.77642 0 598500 -376.77642 -376.77642 0.12346346 -0.22584212 1.5109538 -0.91472125 -376.77642 0 598600 -376.77642 -376.77642 0.15340588 -0.042419241 0.16407163 0.33856524 -376.77642 0 598700 -376.77642 -376.77642 0.0034472062 -0.10240345 0.088745505 0.023999565 -376.77642 0 598800 -376.77642 -376.77642 0.015342465 -0.010733337 0.034117118 0.022643615 -376.77642 0 598900 -376.77642 -376.77642 -0.00038033502 -0.094695887 0.0099241172 0.083630765 -376.77642 0 599000 -376.77642 -376.77642 0.0006880113 0.00077714685 0.00049548707 0.0007914 -376.77642 0 599100 -376.77642 -376.77642 7.1967834e-06 -1.0307156e-05 4.2085173e-05 -1.0187667e-05 -376.77642 0 599136 -376.77642 -376.77642 0.00018184782 0.00017821064 0.0002082517 0.00015908111 -376.77642 0 Loop time of 1.57419 on 1 procs for 1304 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 = -376.409240115 -376.776421273 -376.776421273 Force two-norm initial, final = 2.84346 4.08695e-07 Force max component initial, final = 2.50536 2.6783e-07 Final line search alpha, max atom move = 1 2.6783e-07 Iterations, force evaluations = 1304 2607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3883 | 1.3883 | 1.3883 | 0.0 | 88.19 Neigh | 0.049994 | 0.049994 | 0.049994 | 0.0 | 3.18 Comm | 0.030635 | 0.030635 | 0.030635 | 0.0 | 1.95 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.10 Other | | 0.1035 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17676 ave 17676 max 17676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17676 Ave neighs/atom = 152.379 Neighbor list builds = 94 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599136 -376.32539 -376.32539 1321.7723 2265.6833 534.58043 1165.0531 -376.32539 0 599200 -376.63268 -376.63268 -47.319332 -105.86266 -108.8386 72.743266 -376.63268 0 599300 -376.64243 -376.64243 -15.736935 4.1125476 -37.59786 -13.725491 -376.64243 0 599400 -376.64324 -376.64324 14.116574 58.21778 -27.253217 11.38516 -376.64324 0 599500 -376.64341 -376.64341 -0.63230463 -1.3242146 -1.0360301 0.46333072 -376.64341 0 599600 -376.64342 -376.64342 1.0519647 0.6601169 1.9989723 0.49680498 -376.64342 0 599700 -376.64342 -376.64342 0.25727822 0.55737712 0.12029061 0.094166934 -376.64342 0 599800 -376.64342 -376.64342 0.39800752 0.51987625 1.0898779 -0.41573158 -376.64342 0 599900 -376.64342 -376.64342 -0.01853236 -0.019318097 -0.020094259 -0.016184725 -376.64342 0 600000 -376.64342 -376.64342 -0.00062253842 0.0030624967 0.0015357218 -0.0064658338 -376.64342 0 600100 -376.64342 -376.64342 6.5551126e-06 -1.3442417e-05 3.1728323e-05 1.3794321e-06 -376.64342 0 600200 -376.64342 -376.64342 1.0539985e-06 -1.5587652e-05 1.0670862e-05 8.0787856e-06 -376.64342 0 600300 -376.64342 -376.64342 -1.1490946e-07 -4.7747998e-08 -2.2660871e-07 -7.0371685e-08 -376.64342 0 600372 -376.64342 -376.64342 -1.2993318e-08 -1.4900523e-08 -2.0856423e-08 -3.2230069e-09 -376.64342 0 Loop time of 1.52113 on 1 procs for 1236 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 = -376.325386461 -376.643423377 -376.643423377 Force two-norm initial, final = 3.71098 4.66888e-11 Force max component initial, final = 2.91354 2.68795e-11 Final line search alpha, max atom move = 1 2.68795e-11 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3571 | 1.3571 | 1.3571 | 0.0 | 89.22 Neigh | 0.031796 | 0.031796 | 0.031796 | 0.0 | 2.09 Comm | 0.029293 | 0.029293 | 0.029293 | 0.0 | 1.93 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.10 Other | | 0.1013 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17850 ave 17850 max 17850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17850 Ave neighs/atom = 153.879 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600372 -376.13388 -376.13388 1373.977 1090.4468 574.20257 2457.2817 -376.13388 0 600400 -376.41192 -376.41192 -20.502776 51.1826 -23.081866 -89.609062 -376.41192 0 600500 -376.42258 -376.42258 -46.222621 -13.197641 -40.288701 -85.181522 -376.42258 0 600600 -376.42322 -376.42322 -1.1477251 1.6099691 -1.9376117 -3.1155328 -376.42322 0 600700 -376.42325 -376.42325 0.052273875 0.97524869 -0.66433764 -0.15408942 -376.42325 0 600800 -376.42329 -376.42329 0.094936554 -0.32542592 -3.823945 4.4341805 -376.42329 0 600900 -376.42335 -376.42335 -2.0636452 -3.6129546 -4.400526 1.822545 -376.42335 0 601000 -376.42343 -376.42343 -3.3347021 -9.2894003 3.2976994 -4.0124054 -376.42343 0 601100 -376.42383 -376.42383 -14.505545 -38.315208 -4.9071288 -0.2942976 -376.42383 0 601200 -376.42397 -376.42397 -0.97678337 -8.4296076 -4.2415205 9.740778 -376.42397 0 601300 -376.42398 -376.42398 0.013886379 0.041598189 -0.096823908 0.096884857 -376.42398 0 601400 -376.42398 -376.42398 0.058728873 -0.041769723 0.15250495 0.065451391 -376.42398 0 601500 -376.42398 -376.42398 -0.00035932881 -0.0003149491 -0.00043345275 -0.00032958457 -376.42398 0 601600 -376.42398 -376.42398 -2.0606508e-09 3.660089e-08 -5.9856686e-08 1.7073844e-08 -376.42398 0 601611 -376.42398 -376.42398 3.6660014e-08 3.7742651e-07 -3.0976162e-07 4.2315151e-08 -376.42398 0 Loop time of 1.42813 on 1 procs for 1239 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 = -376.13388382 -376.423980198 -376.423980198 Force two-norm initial, final = 3.984 6.36253e-10 Force max component initial, final = 3.16473 4.87622e-10 Final line search alpha, max atom move = 1 4.87622e-10 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2948 | 1.2948 | 1.2948 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030008 | 0.030008 | 0.030008 | 0.0 | 2.10 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 0.10 Other | | 0.1016 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17828 ave 17828 max 17828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17828 Ave neighs/atom = 153.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601611 -375.88614 -375.88614 1261.1058 -54.499682 471.87211 3365.9449 -375.88614 0 601700 -376.23524 -376.23524 -239.51462 -437.28587 150.92529 -432.1833 -376.23524 0 601800 -376.25636 -376.25636 170.374 210.7854 352.8693 -52.532691 -376.25636 0 601900 -376.26305 -376.26305 -2.3247662 -9.3871392 1.405927 1.0069136 -376.26305 0 602000 -376.26313 -376.26313 -0.33222364 -2.5315253 -0.62073748 2.1555918 -376.26313 0 602100 -376.26313 -376.26313 0.28339445 0.2071114 0.52178235 0.12128958 -376.26313 0 602200 -376.26313 -376.26313 0.16840925 -0.19618203 0.3211317 0.38027808 -376.26313 0 602300 -376.26313 -376.26313 0.092575952 0.040248492 0.12208734 0.11539203 -376.26313 0 602400 -376.26313 -376.26313 -0.00075067717 -0.011943358 0.0033412993 0.0063500271 -376.26313 0 602500 -376.26313 -376.26313 -0.0017880766 -0.0019517542 -0.0015385416 -0.0018739341 -376.26313 0 602532 -376.26313 -376.26313 3.3712383e-05 -8.2881806e-06 6.9645503e-05 3.9779826e-05 -376.26313 0 Loop time of 1.08932 on 1 procs for 921 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 = -375.886144644 -376.263131277 -376.263131277 Force two-norm initial, final = 4.77539 2.32206e-07 Force max component initial, final = 4.34627 9.22863e-08 Final line search alpha, max atom move = 1 9.22863e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95989 | 0.95989 | 0.95989 | 0.0 | 88.12 Neigh | 0.032082 | 0.032082 | 0.032082 | 0.0 | 2.95 Comm | 0.021877 | 0.021877 | 0.021877 | 0.0 | 2.01 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.10 Other | | 0.07421 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 60 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602532 -375.94919 -375.94919 947.93465 -347.17061 163.07789 3027.8967 -375.94919 0 602600 -376.12912 -376.12912 -82.431792 -141.44758 -112.7508 6.9030066 -376.12912 0 602700 -376.13063 -376.13063 -5.5833094 3.6663362 -12.464787 -7.9514778 -376.13063 0 602800 -376.13065 -376.13065 -2.2869151 -0.62065209 -5.8767469 -0.36334631 -376.13065 0 602900 -376.13065 -376.13065 -1.8394633 -0.45093137 -1.5220803 -3.5453782 -376.13065 0 603000 -376.13065 -376.13065 -0.0043500395 0.0056475514 0.015390789 -0.034088459 -376.13065 0 603100 -376.13065 -376.13065 -0.0075953577 -0.0042639696 -0.010169866 -0.0083522374 -376.13065 0 603200 -376.13065 -376.13065 -0.00010778224 -0.00036288655 -0.00034246466 0.0003820045 -376.13065 0 603300 -376.13065 -376.13065 1.9389059e-06 1.4816274e-06 2.9346458e-06 1.4004446e-06 -376.13065 0 603342 -376.13065 -376.13065 3.8152076e-09 5.5683783e-09 6.3523135e-09 -4.7506883e-10 -376.13065 0 Loop time of 0.944726 on 1 procs for 810 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 = -375.949186813 -376.130651747 -376.130651747 Force two-norm initial, final = 4.26546 2.04469e-11 Force max component initial, final = 3.92389 8.24642e-12 Final line search alpha, max atom move = 1 8.24642e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86249 | 0.86249 | 0.86249 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017288 | 0.017288 | 0.017288 | 0.0 | 1.83 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.11 Other | | 0.06375 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603342 -375.85871 -375.85871 1074.1229 -19.92552 425.96343 2816.3308 -375.85871 0 603400 -375.99663 -375.99663 52.401407 74.295571 55.777454 27.131196 -375.99663 0 603500 -375.99708 -375.99708 4.1609841 3.2739104 6.4237102 2.7853316 -375.99708 0 603600 -375.99711 -375.99711 1.2138449 2.0708943 1.0877697 0.48287076 -375.99711 0 603700 -375.99711 -375.99711 -0.0012607001 0.0045349555 -0.0027183081 -0.0055987477 -375.99711 0 603800 -375.99711 -375.99711 -0.00015477657 -0.00015090535 -0.00012705472 -0.00018636964 -375.99711 0 603900 -375.99711 -375.99711 -1.1263328e-06 -9.5121245e-07 -3.0423424e-06 6.1455648e-07 -375.99711 0 604000 -375.99711 -375.99711 3.8320587e-09 5.2090139e-09 2.9093133e-08 -2.2805971e-08 -375.99711 0 604100 -375.99711 -375.99711 -4.774647e-09 -4.974001e-09 -1.7519916e-09 -7.5979482e-09 -375.99711 0 604119 -375.99711 -375.99711 -2.0963291e-09 -1.8524034e-09 -5.1583276e-09 7.217436e-10 -375.99711 0 Loop time of 0.885126 on 1 procs for 777 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 = -375.85870731 -375.997105637 -375.997105637 Force two-norm initial, final = 3.99064 7.48318e-12 Force max component initial, final = 3.65547 6.70667e-12 Final line search alpha, max atom move = 1 6.70667e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80533 | 0.80533 | 0.80533 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016796 | 0.016796 | 0.016796 | 0.0 | 1.90 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.10 Other | | 0.06194 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604119 -375.76706 -375.76706 840.10931 -42.320227 398.7864 2163.8618 -375.76706 0 604200 -375.87757 -375.87757 8.3248315 5.6731805 8.058613 11.242701 -375.87757 0 604300 -375.87783 -375.87783 -1.320409 -0.82867518 0.026712923 -3.1592647 -375.87783 0 604400 -375.87783 -375.87783 0.043986889 0.17023983 -0.095769095 0.057489927 -375.87783 0 604500 -375.87783 -375.87783 -0.001357574 -0.0031691776 -0.010001042 0.0090974971 -375.87783 0 604600 -375.87783 -375.87783 -6.2805416e-05 -6.7597385e-05 3.1904879e-05 -0.00015272374 -375.87783 0 604700 -375.87783 -375.87783 -2.4618833e-07 -2.0748371e-07 -3.3300154e-07 -1.9807973e-07 -375.87783 0 604734 -375.87783 -375.87783 -2.8691552e-08 -2.0440601e-08 -4.5069782e-08 -2.0564272e-08 -375.87783 0 Loop time of 0.706858 on 1 procs for 615 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 = -375.767062358 -375.877833138 -375.877833138 Force two-norm initial, final = 3.14741 9.29106e-11 Force max component initial, final = 2.8133 5.86577e-11 Final line search alpha, max atom move = 1 5.86577e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64368 | 0.64368 | 0.64368 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013394 | 0.013394 | 0.013394 | 0.0 | 1.89 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.10 Other | | 0.04896 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604734 -375.65648 -375.65648 871.63807 647.23562 372.37434 1595.3043 -375.65648 0 604800 -375.74561 -375.74561 -2.2602732 0.87008535 -19.927424 12.276519 -375.74561 0 604900 -375.74587 -375.74587 -0.31311117 3.6498888 -9.5824254 4.9932031 -375.74587 0 605000 -375.74589 -375.74589 0.42758827 -0.21392146 0.59020337 0.90648289 -375.74589 0 605100 -375.74589 -375.74589 -0.39185708 -0.58861611 -0.60356828 0.016613158 -375.74589 0 605200 -375.74589 -375.74589 -0.0027627814 0.012313268 -0.014908611 -0.0056930017 -375.74589 0 605201 -375.74589 -375.74589 0.0097717299 0.013327968 0.01049647 0.0054907513 -375.74589 0 Loop time of 0.54477 on 1 procs for 467 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 = -375.656480276 -375.745888373 -375.745888373 Force two-norm initial, final = 2.545 2.41732e-05 Force max component initial, final = 2.07615 1.73438e-05 Final line search alpha, max atom move = 1 1.73438e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49617 | 0.49617 | 0.49617 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010276 | 0.010276 | 0.010276 | 0.0 | 1.89 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.10 Other | | 0.03769 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17532 ave 17532 max 17532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17532 Ave neighs/atom = 151.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605201 -375.44583 -375.44583 630.279 1074.9816 197.57362 618.28182 -375.44583 0 605300 -375.54777 -375.54777 -0.2459915 4.9764261 0.61390261 -6.3283032 -375.54777 0 605400 -375.54811 -375.54811 3.0664365 2.4276301 3.848161 2.9235183 -375.54811 0 605500 -375.54812 -375.54812 0.12601857 0.36399616 -0.034046761 0.048106321 -375.54812 0 605600 -375.54812 -375.54812 -0.11104584 -0.093999657 -0.18609783 -0.053040036 -375.54812 0 605700 -375.54812 -375.54812 2.4165528e-06 6.7359376e-05 -0.00021268453 0.00015257481 -375.54812 0 605721 -375.54812 -375.54812 1.0296166e-06 4.3791271e-06 -9.942671e-06 8.6523936e-06 -375.54812 0 Loop time of 0.621565 on 1 procs for 520 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 = -375.445827332 -375.548118325 -375.548118325 Force two-norm initial, final = 1.87765 2.46298e-08 Force max component initial, final = 1.40123 1.29694e-08 Final line search alpha, max atom move = 1 1.29694e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56748 | 0.56748 | 0.56748 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011401 | 0.011401 | 0.011401 | 0.0 | 1.83 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.10 Other | | 0.04194 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605721 -375.18115 -375.18115 456.25937 1324.4042 75.362528 -30.988656 -375.18115 0 605800 -375.34908 -375.34908 27.292302 29.657645 34.56928 17.649981 -375.34908 0 605900 -375.34998 -375.34998 29.327824 12.801085 32.380572 42.801815 -375.34998 0 606000 -375.35003 -375.35003 -2.459506 -2.1737525 -4.4054829 -0.79928261 -375.35003 0 606100 -375.35004 -375.35004 0.14802846 0.68509204 -0.14437512 -0.096631557 -375.35004 0 606200 -375.35004 -375.35004 0.0055576164 0.0052458511 0.0032109772 0.0082160209 -375.35004 0 606300 -375.35004 -375.35004 0.00076652406 0.0037123213 -0.0024025514 0.00098980231 -375.35004 0 606400 -375.35004 -375.35004 6.9359635e-06 8.9212891e-06 -1.9318691e-05 3.1205292e-05 -375.35004 0 606500 -375.35004 -375.35004 -1.6545976e-06 1.8009423e-06 -4.5425471e-06 -2.222188e-06 -375.35004 0 606551 -375.35004 -375.35004 -9.0634502e-09 -5.1205815e-08 -6.1487456e-09 3.016421e-08 -375.35004 0 Loop time of 0.940905 on 1 procs for 830 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 = -375.181147741 -375.350037944 -375.350037944 Force two-norm initial, final = 2.02641 7.96558e-11 Force max component initial, final = 1.72756 6.6712e-11 Final line search alpha, max atom move = 1 6.6712e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85711 | 0.85711 | 0.85711 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 1.91 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.10 Other | | 0.06467 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17586 ave 17586 max 17586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17586 Ave neighs/atom = 151.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606551 -375.05862 -375.05862 308.91571 1184.0068 19.103821 -276.3635 -375.05862 0 606600 -375.22505 -375.22505 -289.48169 -486.13994 -219.52955 -162.77557 -375.22505 0 606700 -375.22721 -375.22721 2.1147281 -2.641858 2.1805843 6.8054582 -375.22721 0 606800 -375.22736 -375.22736 -2.1282022 2.5573003 -5.8272389 -3.1146681 -375.22736 0 606900 -375.22737 -375.22737 0.99597131 0.26123168 0.90099365 1.8256886 -375.22737 0 607000 -375.22737 -375.22737 -0.0027129006 0.012039305 -0.0004403375 -0.01973767 -375.22737 0 607100 -375.22737 -375.22737 -5.7778874e-05 -0.00015911769 -7.3687412e-05 5.9468481e-05 -375.22737 0 607200 -375.22737 -375.22737 1.4907386e-05 2.092239e-05 1.9088174e-05 4.711594e-06 -375.22737 0 607300 -375.22737 -375.22737 -2.3137531e-08 -3.1771041e-08 7.0885878e-08 -1.0852743e-07 -375.22737 0 607314 -375.22737 -375.22737 4.8688795e-08 1.76116e-07 5.6257435e-08 -8.6307046e-08 -375.22737 0 Loop time of 0.869191 on 1 procs for 763 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 = -375.058618924 -375.227368624 -375.227368624 Force two-norm initial, final = 2.04795 2.80824e-10 Force max component initial, final = 1.54459 2.29611e-10 Final line search alpha, max atom move = 1 2.29611e-10 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78734 | 0.78734 | 0.78734 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016202 | 0.016202 | 0.016202 | 0.0 | 1.86 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.11 Other | | 0.06458 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17572 ave 17572 max 17572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17572 Ave neighs/atom = 151.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607314 -375.0358 -375.0358 174.27669 964.90605 238.39066 -680.46663 -375.0358 0 607400 -375.20089 -375.20089 -36.391039 -3.4404992 7.5346336 -113.26725 -375.20089 0 607500 -375.20138 -375.20138 7.5748056 -27.956157 45.902766 4.7778082 -375.20138 0 607600 -375.20157 -375.20157 3.4380107 5.1491053 7.0496281 -1.8847014 -375.20157 0 607700 -375.20157 -375.20157 -0.019892299 -0.035799678 -0.29087357 0.26699635 -375.20157 0 607800 -375.20157 -375.20157 -0.0020039585 0.013979222 -0.0074134772 -0.012577621 -375.20157 0 607862 -375.20157 -375.20157 -0.00023616267 0.0011932206 -0.00096140228 -0.00094030635 -375.20157 0 Loop time of 0.62982 on 1 procs for 548 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 = -375.035797051 -375.201570343 -375.201570343 Force two-norm initial, final = 2.16712 2.97504e-06 Force max component initial, final = 1.25822 1.55488e-06 Final line search alpha, max atom move = 1 1.55488e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57323 | 0.57323 | 0.57323 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011685 | 0.011685 | 0.011685 | 0.0 | 1.86 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.11 Other | | 0.04415 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17564 ave 17564 max 17564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17564 Ave neighs/atom = 151.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607862 -375.07496 -375.07496 -301.65775 321.06526 13.711953 -1239.7505 -375.07496 0 607900 -375.22103 -375.22103 225.1865 437.45795 420.99549 -182.89395 -375.22103 0 608000 -375.22424 -375.22424 -2.4236224 -3.80559 0.34065747 -3.8059347 -375.22424 0 608100 -375.22434 -375.22434 -1.5477594 -0.98908389 -0.8068291 -2.8473652 -375.22434 0 608200 -375.22434 -375.22434 0.27786776 0.63377607 -0.025643801 0.22547102 -375.22434 0 608269 -375.22434 -375.22434 -0.0051972334 0.00018797696 -0.0045283416 -0.011251335 -375.22434 0 Loop time of 0.482235 on 1 procs for 407 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 = -375.074956787 -375.224339977 -375.224339977 Force two-norm initial, final = 2.31171 1.87087e-05 Force max component initial, final = 1.61617 1.46673e-05 Final line search alpha, max atom move = 1 1.46673e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43657 | 0.43657 | 0.43657 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012893 | 0.012893 | 0.012893 | 0.0 | 2.67 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.10 Other | | 0.03221 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17554 ave 17554 max 17554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17554 Ave neighs/atom = 151.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608269 -375.10162 -375.10162 -355.14632 266.44283 -0.52291338 -1331.3589 -375.10162 0 608300 -375.25117 -375.25117 -67.267372 406.55896 -455.85342 -152.50765 -375.25117 0 608400 -375.28615 -375.28615 -135.79975 -116.20433 -42.241326 -248.95359 -375.28615 0 608500 -375.29256 -375.29256 -13.737092 -2.8979156 -22.744787 -15.568574 -375.29256 0 608600 -375.29265 -375.29265 -12.376833 -9.5365025 0.72447419 -28.31847 -375.29265 0 608700 -375.29267 -375.29267 0.61236441 -0.24660786 1.8075709 0.27613017 -375.29267 0 608800 -375.29267 -375.29267 0.018343766 0.072339658 -0.011315301 -0.0059930585 -375.29267 0 608900 -375.29267 -375.29267 0.0058638871 -0.012688371 0.0032663935 0.027013639 -375.29267 0 609000 -375.29267 -375.29267 -1.5089241e-05 0.0014632322 -0.00059591335 -0.00091258654 -375.29267 0 609100 -375.29267 -375.29267 1.0443615e-05 1.3301062e-05 1.1936091e-05 6.0936913e-06 -375.29267 0 609187 -375.29267 -375.29267 -9.3265877e-09 -1.9442972e-08 -6.2872151e-09 -2.2495758e-09 -375.29267 0 Loop time of 1.10067 on 1 procs for 918 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 = -375.101618431 -375.292674894 -375.292674894 Force two-norm initial, final = 2.39601 3.38815e-11 Force max component initial, final = 1.73351 2.51848e-11 Final line search alpha, max atom move = 1 2.51848e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9897 | 0.9897 | 0.9897 | 0.0 | 89.92 Neigh | 0.015766 | 0.015766 | 0.015766 | 0.0 | 1.43 Comm | 0.020551 | 0.020551 | 0.020551 | 0.0 | 1.87 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.10 Other | | 0.07335 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17488 ave 17488 max 17488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17488 Ave neighs/atom = 150.759 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609187 -375.22544 -375.22544 -495.62344 238.1996 -268.74282 -1456.3271 -375.22544 0 609200 -375.40192 -375.40192 64.764059 -383.11633 301.58255 275.82596 -375.40192 0 609300 -375.45492 -375.45492 -56.412524 3.9180669 -171.21114 -1.9444984 -375.45492 0 609400 -375.45758 -375.45758 -42.004134 35.772493 -136.83618 -24.94871 -375.45758 0 609500 -375.45797 -375.45797 -16.317787 -24.708879 -11.083563 -13.160918 -375.45797 0 609600 -375.458 -375.458 2.1790748 0.23168008 3.4835588 2.8219855 -375.458 0 609700 -375.458 -375.458 -0.0098655547 -0.068127875 0.032803352 0.0057278594 -375.458 0 609800 -375.458 -375.458 0.00087705893 0.00064629307 0.0011129895 0.00087189422 -375.458 0 609900 -375.458 -375.458 -1.0518137e-05 -7.9378297e-06 -1.4106354e-05 -9.5102269e-06 -375.458 0 610000 -375.458 -375.458 -6.3570783e-09 -3.0323504e-08 1.9234537e-09 9.3288156e-09 -375.458 0 610058 -375.458 -375.458 1.1815539e-09 2.97387e-09 1.5767614e-09 -1.0059697e-09 -375.458 0 Loop time of 1.00447 on 1 procs for 871 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 = -375.225438885 -375.458003699 -375.458003699 Force two-norm initial, final = 2.60719 4.97531e-12 Force max component initial, final = 1.8884 3.84653e-12 Final line search alpha, max atom move = 1 3.84653e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91123 | 0.91123 | 0.91123 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018913 | 0.018913 | 0.018913 | 0.0 | 1.88 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.10 Other | | 0.07312 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17654 ave 17654 max 17654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17654 Ave neighs/atom = 152.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610058 -375.44015 -375.44015 8.0655586 1009.8065 -281.77648 -703.83335 -375.44015 0 610100 -375.64338 -375.64338 -83.831128 111.53112 -88.055472 -274.96903 -375.64338 0 610200 -375.64909 -375.64909 38.416252 -3.7699851 47.727161 71.291581 -375.64909 0 610300 -375.6501 -375.6501 -5.4249284 -3.0738194 -11.921677 -1.2792886 -375.6501 0 610400 -375.65022 -375.65022 -0.5465158 0.65175147 -1.593681 -0.69761782 -375.65022 0 610500 -375.65023 -375.65023 -0.81393022 -1.5890334 0.31668899 -1.1694463 -375.65023 0 610600 -375.65023 -375.65023 -0.20744178 -0.23174597 -0.097855571 -0.2927238 -375.65023 0 610700 -375.65023 -375.65023 -0.015209024 -0.013034321 -0.024291834 -0.008300917 -375.65023 0 610800 -375.65023 -375.65023 0.0027323417 0.0038388639 0.002764035 0.0015941263 -375.65023 0 610900 -375.65023 -375.65023 4.4950208e-06 4.8672949e-06 4.8483974e-06 3.7693701e-06 -375.65023 0 610980 -375.65023 -375.65023 3.8267528e-08 2.3371472e-08 9.0692979e-08 7.3813506e-10 -375.65023 0 Loop time of 1.07697 on 1 procs for 922 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 = -375.44015295 -375.650232808 -375.650232808 Force two-norm initial, final = 2.40508 1.28458e-10 Force max component initial, final = 1.30659 1.17293e-10 Final line search alpha, max atom move = 1 1.17293e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97951 | 0.97951 | 0.97951 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 2.00 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.10 Other | | 0.07473 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610980 -375.63148 -375.63148 5.0528231 598.19034 -324.72008 -258.31179 -375.63148 0 611000 -375.84376 -375.84376 372.59701 12.733267 313.42577 791.63199 -375.84376 0 611100 -375.8675 -375.8675 364.64861 235.07485 398.36667 460.50433 -375.8675 0 611200 -375.87053 -375.87053 10.956207 28.418298 22.512561 -18.062238 -375.87053 0 611300 -375.87064 -375.87064 1.1405966 1.3771058 1.5074896 0.53719451 -375.87064 0 611400 -375.87065 -375.87065 -0.043868661 0.21400966 -0.14639039 -0.19922525 -375.87065 0 611500 -375.87065 -375.87065 -0.037263967 -0.0020325702 -0.12036529 0.010605962 -375.87065 0 611551 -375.87065 -375.87065 0.019085168 -0.0067076913 0.0076235046 0.056339689 -375.87065 0 Loop time of 0.675647 on 1 procs for 571 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 = -375.631482602 -375.870647422 -375.870647422 Force two-norm initial, final = 2.03732 8.47166e-05 Force max component initial, final = 0.773411 7.27039e-05 Final line search alpha, max atom move = 1 7.27039e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61623 | 0.61623 | 0.61623 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012487 | 0.012487 | 0.012487 | 0.0 | 1.85 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.09 Other | | 0.04618 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17666 ave 17666 max 17666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17666 Ave neighs/atom = 152.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611551 -375.88089 -375.88089 -364.10613 -603.40789 -619.84275 130.93224 -375.88089 0 611600 -376.08964 -376.08964 70.619247 151.26099 8.8778288 51.718928 -376.08964 0 611700 -376.09505 -376.09505 9.9183356 -0.06790573 -23.336119 53.159031 -376.09505 0 611800 -376.09538 -376.09538 0.84667846 2.8692675 0.16985004 -0.49908216 -376.09538 0 611900 -376.09538 -376.09538 0.72906724 1.3989473 0.99480653 -0.20655215 -376.09538 0 612000 -376.09539 -376.09539 0.090157347 0.24530443 0.068268518 -0.043100906 -376.09539 0 612080 -376.09539 -376.09539 0.0031132691 -0.0019816742 0.0053692139 0.0059522676 -376.09539 0 Loop time of 0.607725 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.880888183 -376.095385498 -376.095385498 Force two-norm initial, final = 2.01016 1.12465e-05 Force max component initial, final = 0.801861 7.67895e-06 Final line search alpha, max atom move = 1 7.67895e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55315 | 0.55315 | 0.55315 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011467 | 0.011467 | 0.011467 | 0.0 | 1.89 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.10 Other | | 0.04241 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612080 -376.10725 -376.10725 45.507828 -542.8757 -278.47625 957.87543 -376.10725 0 612100 -376.28463 -376.28463 954.74762 618.55787 993.65123 1252.0338 -376.28463 0 612200 -376.30662 -376.30662 29.956965 -21.676514 98.654262 12.893148 -376.30662 0 612300 -376.30748 -376.30748 4.6377873 4.1918898 6.2742483 3.4472239 -376.30748 0 612400 -376.30757 -376.30757 -0.80865176 -2.3697641 1.053158 -1.1093491 -376.30757 0 612500 -376.30757 -376.30757 -0.95318734 -0.19539437 -1.4101434 -1.2540242 -376.30757 0 612600 -376.30757 -376.30757 -0.15265514 -0.1839632 -0.16290988 -0.11109235 -376.30757 0 612700 -376.30757 -376.30757 -0.045157394 -0.045869092 -0.065684213 -0.023918877 -376.30757 0 612800 -376.30757 -376.30757 -0.017428374 -0.045806443 -0.046831699 0.04035302 -376.30757 0 612900 -376.30757 -376.30757 0.0027474206 0.0029038591 0.0029914004 0.0023470021 -376.30757 0 613000 -376.30757 -376.30757 0.00013083696 0.00015006686 0.00012530676 0.00011713727 -376.30757 0 613100 -376.30757 -376.30757 3.1364002e-06 -1.4920383e-06 9.1521473e-06 1.7490915e-06 -376.30757 0 613200 -376.30757 -376.30757 9.2510965e-09 -9.0069057e-10 3.7783532e-08 -9.1295524e-09 -376.30757 0 613217 -376.30757 -376.30757 2.3091208e-09 3.8626991e-09 2.7622524e-08 -2.455786e-08 -376.30757 0 Loop time of 1.32572 on 1 procs for 1137 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 = -376.107246358 -376.307571369 -376.307571369 Force two-norm initial, final = 2.1018 5.46008e-11 Force max component initial, final = 1.23741 3.57224e-11 Final line search alpha, max atom move = 1 3.57224e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2071 | 1.2071 | 1.2071 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 1.84 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.10 Other | | 0.09269 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613217 -376.28329 -376.28329 69.239253 -902.67678 -95.80721 1206.2018 -376.28329 0 613300 -376.4345 -376.4345 21.411596 24.18352 12.795275 27.255993 -376.4345 0 613400 -376.43584 -376.43584 -2.3535264 -0.44737266 3.7547451 -10.367952 -376.43584 0 613500 -376.43601 -376.43601 -0.22460491 2.4564457 -6.1564923 3.0262319 -376.43601 0 613600 -376.43602 -376.43602 -0.019713101 -0.015118368 -0.060861272 0.016840337 -376.43602 0 613700 -376.43602 -376.43602 0.00050000388 0.0037908304 0.00078245528 -0.0030732741 -376.43602 0 613800 -376.43602 -376.43602 -1.1959648e-05 -6.9752559e-06 -1.4135607e-05 -1.476808e-05 -376.43602 0 613900 -376.43602 -376.43602 2.2176538e-08 8.7642681e-08 -4.6088706e-09 -1.6504197e-08 -376.43602 0 614000 -376.43602 -376.43602 -2.7558246e-09 -4.9491607e-09 3.507818e-09 -6.826131e-09 -376.43602 0 614058 -376.43602 -376.43602 1.7658658e-09 2.1676731e-09 2.5731727e-09 5.5675153e-10 -376.43602 0 Loop time of 0.979175 on 1 procs for 841 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 = -376.283288306 -376.436015487 -376.436015487 Force two-norm initial, final = 2.29054 7.51594e-12 Force max component initial, final = 1.55866 3.32837e-12 Final line search alpha, max atom move = 1 3.32837e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87566 | 0.87566 | 0.87566 | 0.0 | 89.43 Neigh | 0.016971 | 0.016971 | 0.016971 | 0.0 | 1.73 Comm | 0.019016 | 0.019016 | 0.019016 | 0.0 | 1.94 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.10 Other | | 0.0664 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614058 -376.39025 -376.39025 28.483348 -1157.8065 24.627553 1218.629 -376.39025 0 614100 -376.49413 -376.49413 -10.204371 82.947517 -110.59728 -2.9633472 -376.49413 0 614200 -376.49927 -376.49927 -24.490844 -50.591866 64.792695 -87.673361 -376.49927 0 614300 -376.49965 -376.49965 8.0137113 13.425754 16.117826 -5.502446 -376.49965 0 614400 -376.49967 -376.49967 -1.2475495 -0.89249463 -1.959714 -0.89043984 -376.49967 0 614500 -376.49967 -376.49967 0.064733201 -0.37773152 0.41218394 0.15974717 -376.49967 0 614600 -376.49967 -376.49967 0.078960038 0.032594399 0.054087892 0.15019782 -376.49967 0 614700 -376.49967 -376.49967 -0.01415748 -0.0023315576 -0.023367322 -0.016773559 -376.49967 0 614800 -376.49967 -376.49967 -1.1584071e-05 -0.00040882986 0.00010734482 0.00026673283 -376.49967 0 614900 -376.49967 -376.49967 7.371407e-09 -2.1612031e-08 1.1611721e-08 3.2114532e-08 -376.49967 0 614932 -376.49967 -376.49967 -1.3250318e-09 -7.9546297e-09 -1.5333141e-08 1.9312676e-08 -376.49967 0 Loop time of 1.0019 on 1 procs for 874 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 = -376.390251185 -376.499667396 -376.499667396 Force two-norm initial, final = 2.35274 3.45865e-11 Force max component initial, final = 1.57566 2.49175e-11 Final line search alpha, max atom move = 1 2.49175e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90854 | 0.90854 | 0.90854 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02015 | 0.02015 | 0.02015 | 0.0 | 2.01 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.11 Other | | 0.07195 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17688 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 152.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614932 -376.46539 -376.46539 -3.5294222 -1112.4916 193.16674 908.7366 -376.46539 0 615000 -376.53081 -376.53081 -17.352072 -5.1782528 -27.888203 -18.989762 -376.53081 0 615100 -376.5313 -376.5313 -12.178113 -23.278787 4.9314795 -18.187031 -376.5313 0 615200 -376.53133 -376.53133 -2.5132653 -8.8942796 7.0976128 -5.7431293 -376.53133 0 615300 -376.53133 -376.53133 0.89919789 1.4235988 0.28773295 0.98626195 -376.53133 0 615400 -376.53133 -376.53133 -0.024074139 -0.1055079 -0.028362502 0.061647989 -376.53133 0 615429 -376.53133 -376.53133 -0.070340251 -0.03327166 -0.091849639 -0.085899454 -376.53133 0 Loop time of 0.578687 on 1 procs for 497 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 = -376.465387276 -376.531332723 -376.531332723 Force two-norm initial, final = 2.04121 0.000188143 Force max component initial, final = 1.43638 0.00011838 Final line search alpha, max atom move = 1 0.00011838 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5224 | 0.5224 | 0.5224 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010775 | 0.010775 | 0.010775 | 0.0 | 1.86 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.10 Other | | 0.04485 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615429 -376.53515 -376.53515 -439.0433 -1004.6444 48.287631 -360.77316 -376.53515 0 615500 -376.58936 -376.58936 86.989601 122.82335 31.183727 106.96173 -376.58936 0 615600 -376.58975 -376.58975 1.0660893 -0.62264891 3.0068965 0.81402022 -376.58975 0 615700 -376.58979 -376.58979 7.0134517 8.3208158 5.8259345 6.893605 -376.58979 0 615800 -376.58979 -376.58979 0.25029104 0.0825782 0.35941865 0.30887628 -376.58979 0 615878 -376.58979 -376.58979 0.00082125525 0.0047841701 0.0018015335 -0.0041219378 -376.58979 0 Loop time of 0.551036 on 1 procs for 449 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 = -376.535148011 -376.589788239 -376.589788239 Force two-norm initial, final = 1.62 1.04152e-05 Force max component initial, final = 1.29553 6.17463e-06 Final line search alpha, max atom move = 1 6.17463e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50386 | 0.50386 | 0.50386 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097897 | 0.0097897 | 0.0097897 | 0.0 | 1.78 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.09 Other | | 0.03679 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615878 -376.67823 -376.67823 -86.895575 640.1659 -84.347811 -816.50482 -376.67823 0 615900 -376.71717 -376.71717 79.707192 60.694595 133.00191 45.425069 -376.71717 0 616000 -376.72158 -376.72158 2.4794374 3.9438852 0.33652728 3.1578998 -376.72158 0 616100 -376.72158 -376.72158 0.54830742 -0.32168549 1.2050389 0.76156886 -376.72158 0 616200 -376.72158 -376.72158 0.26247544 0.38975755 -0.055337322 0.45300608 -376.72158 0 616287 -376.72158 -376.72158 -0.022070748 -0.014645249 -0.020190011 -0.031376985 -376.72158 0 Loop time of 0.478308 on 1 procs for 409 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 = -376.678229323 -376.721580885 -376.721580885 Force two-norm initial, final = 1.58394 5.46869e-05 Force max component initial, final = 1.05095 4.04351e-05 Final line search alpha, max atom move = 1 4.04351e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4358 | 0.4358 | 0.4358 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090597 | 0.0090597 | 0.0090597 | 0.0 | 1.89 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.10 Other | | 0.0329 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17778 ave 17778 max 17778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17778 Ave neighs/atom = 153.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616287 -376.83125 -376.83125 -390.77785 637.01047 -54.379324 -1754.9647 -376.83125 0 616300 -376.87905 -376.87905 -214.35471 -48.726533 0.97292041 -595.31052 -376.87905 0 616400 -376.89407 -376.89407 44.536667 19.626246 44.934173 69.049581 -376.89407 0 616500 -376.89437 -376.89437 2.9881847 2.7901141 4.3635114 1.8109287 -376.89437 0 616600 -376.89439 -376.89439 -0.46374612 -2.0231011 -2.8116663 3.4435291 -376.89439 0 616700 -376.89439 -376.89439 0.71099724 0.26248194 0.37106959 1.4994402 -376.89439 0 616800 -376.89439 -376.89439 0.067204508 0.093907073 -0.010683634 0.11839009 -376.89439 0 616900 -376.89439 -376.89439 0.026946941 0.044297233 0.044790216 -0.0082466263 -376.89439 0 617000 -376.89439 -376.89439 0.0016887268 0.074251516 -0.009226363 -0.059958972 -376.89439 0 617100 -376.89439 -376.89439 5.638068e-06 2.5156639e-06 -8.2250038e-05 9.6648578e-05 -376.89439 0 617200 -376.89439 -376.89439 1.5609458e-08 3.9374313e-07 -4.7405649e-07 1.2714174e-07 -376.89439 0 617300 -376.89439 -376.89439 7.6061565e-10 -4.6102344e-09 -8.8528992e-09 1.5744981e-08 -376.89439 0 617358 -376.89439 -376.89439 -6.7578861e-09 -5.2463548e-09 -8.2132616e-09 -6.814042e-09 -376.89439 0 Loop time of 1.28328 on 1 procs for 1071 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.831251783 -376.894391232 -376.894391232 Force two-norm initial, final = 2.54691 1.5477e-11 Force max component initial, final = 2.25698 1.05439e-11 Final line search alpha, max atom move = 1 1.05439e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1676 | 1.1676 | 1.1676 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023532 | 0.023532 | 0.023532 | 0.0 | 1.83 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.10 Other | | 0.09067 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617358 -376.90122 -376.90122 77.327585 2214.4049 193.49453 -2175.9167 -376.90122 0 617400 -377.03388 -377.03388 -13.169799 -23.325229 -44.619821 28.435652 -377.03388 0 617500 -377.04732 -377.04732 1.2351223 -11.531866 23.611948 -8.374715 -377.04732 0 617600 -377.04851 -377.04851 0.81500037 -26.805645 26.933342 2.3173046 -377.04851 0 617700 -377.04856 -377.04856 -1.3362457 -1.9737056 -2.1357951 0.10076345 -377.04856 0 617800 -377.04856 -377.04856 0.022771572 -0.0030372749 0.025937262 0.04541473 -377.04856 0 617900 -377.04856 -377.04856 0.0074026326 -0.011936302 0.0236609 0.010483299 -377.04856 0 618000 -377.04856 -377.04856 0.00081153906 0.0010931789 0.0015792684 -0.00023783017 -377.04856 0 618022 -377.04856 -377.04856 0.0015019624 0.0062756182 -0.0011539706 -0.00061576048 -377.04856 0 Loop time of 0.805595 on 1 procs for 664 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 = -376.901220903 -377.048560594 -377.048560594 Force two-norm initial, final = 4.10142 8.38667e-06 Force max component initial, final = 2.84394 8.00697e-06 Final line search alpha, max atom move = 1 8.00697e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6888 | 0.6888 | 0.6888 | 0.0 | 85.50 Neigh | 0.045125 | 0.045125 | 0.045125 | 0.0 | 5.60 Comm | 0.017162 | 0.017162 | 0.017162 | 0.0 | 2.13 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.10 Other | | 0.05351 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 156.086 Neighbor list builds = 81 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618022 -376.93649 -376.93649 250.409 2527.2953 72.007858 -1848.0762 -376.93649 0 618100 -377.15954 -377.15954 -308.99459 -136.04025 -409.53577 -381.40775 -377.15954 0 618200 -377.16447 -377.16447 31.962467 45.179319 12.165802 38.54228 -377.16447 0 618300 -377.16553 -377.16553 28.311549 45.38571 25.130897 14.41804 -377.16553 0 618400 -377.16556 -377.16556 0.056474613 0.15247548 0.519235 -0.50228663 -377.16556 0 618500 -377.16556 -377.16556 0.0027584796 -0.0058836415 0.0071860516 0.0069730286 -377.16556 0 618560 -377.16556 -377.16556 0.0010213734 0.00068137528 0.0013739757 0.0010087692 -377.16556 0 Loop time of 0.671606 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.936492339 -377.165556768 -377.165556768 Force two-norm initial, final = 4.18414 2.41462e-06 Force max component initial, final = 3.24409 1.76096e-06 Final line search alpha, max atom move = 1 1.76096e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56816 | 0.56816 | 0.56816 | 0.0 | 84.60 Neigh | 0.045584 | 0.045584 | 0.045584 | 0.0 | 6.79 Comm | 0.013587 | 0.013587 | 0.013587 | 0.0 | 2.02 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.12 Other | | 0.04335 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2594 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17888 ave 17888 max 17888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17888 Ave neighs/atom = 154.207 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618560 -376.80667 -376.80667 1053.6544 3283.5676 419.17902 -541.78338 -376.80667 0 618600 -377.08166 -377.08166 -562.57935 -1102.3463 -168.38866 -417.0031 -377.08166 0 618700 -377.09362 -377.09362 58.481237 75.76269 74.25235 25.428671 -377.09362 0 618800 -377.09389 -377.09389 -3.4297835 -3.6606395 -6.7538936 0.12518254 -377.09389 0 618900 -377.0939 -377.0939 0.010123232 0.40539835 -1.5569728 1.1819441 -377.0939 0 619000 -377.0939 -377.0939 -0.0037694196 -0.0026988413 -0.0016165034 -0.006992914 -377.0939 0 619100 -377.0939 -377.0939 -0.00070342698 -0.00017122666 -0.0024476044 0.00050855013 -377.0939 0 619200 -377.0939 -377.0939 -0.00038024419 -0.00072410207 -0.00046004788 4.3417386e-05 -377.0939 0 619280 -377.0939 -377.0939 -2.4527261e-06 6.8879473e-06 2.9475108e-05 -4.3721233e-05 -377.0939 0 Loop time of 0.847586 on 1 procs for 720 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.80666932 -377.093896529 -377.093896529 Force two-norm initial, final = 4.55169 7.40213e-08 Force max component initial, final = 4.21011 5.62451e-08 Final line search alpha, max atom move = 1 5.62451e-08 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77381 | 0.77381 | 0.77381 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 1.83 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.10 Other | | 0.05727 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17958 ave 17958 max 17958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17958 Ave neighs/atom = 154.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619280 -376.51021 -376.51021 1898.9706 2965.199 1130.3476 1601.3652 -376.51021 0 619300 -376.80834 -376.80834 -78.797027 469.98458 -963.87229 257.49663 -376.80834 0 619400 -376.83639 -376.83639 131.01223 158.75361 140.94411 93.338968 -376.83639 0 619500 -376.83903 -376.83903 -15.132772 -37.601066 3.9979628 -11.795213 -376.83903 0 619600 -376.83907 -376.83907 -0.12359731 -0.83618303 -0.16096753 0.62635861 -376.83907 0 619700 -376.83907 -376.83907 -0.13397947 -0.37779779 -0.11716198 0.093021343 -376.83907 0 619764 -376.83907 -376.83907 -0.025863287 -0.002029995 -0.02288028 -0.052679587 -376.83907 0 Loop time of 0.609501 on 1 procs for 484 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 = -376.510209276 -376.839066791 -376.839066791 Force two-norm initial, final = 4.92254 7.46073e-05 Force max component initial, final = 3.80527 6.76077e-05 Final line search alpha, max atom move = 1 6.76077e-05 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52411 | 0.52411 | 0.52411 | 0.0 | 85.99 Neigh | 0.03333 | 0.03333 | 0.03333 | 0.0 | 5.47 Comm | 0.01231 | 0.01231 | 0.01231 | 0.0 | 2.02 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.09 Other | | 0.0391 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619764 -376.60841 -376.60841 441.60567 414.84378 88.167158 821.80606 -376.60841 0 619800 -376.64748 -376.64748 40.957502 66.678249 178.78115 -122.58689 -376.64748 0 619900 -376.6524 -376.6524 -27.903206 -38.580607 -45.488406 0.35939414 -376.6524 0 620000 -376.65266 -376.65266 1.5141536 5.2981222 -1.5682959 0.8126344 -376.65266 0 620100 -376.65275 -376.65275 -0.031712455 -0.023283776 -0.0033664845 -0.068487106 -376.65275 0 620200 -376.65275 -376.65275 -0.00048537704 -0.00098873685 0.0011202225 -0.0015876168 -376.65275 0 620300 -376.65275 -376.65275 -1.4605471e-06 -6.5730165e-06 7.3852095e-06 -5.1938342e-06 -376.65275 0 620400 -376.65275 -376.65275 3.5067568e-08 5.1866579e-08 2.7206635e-08 2.612949e-08 -376.65275 0 620421 -376.65275 -376.65275 -1.620144e-09 -1.2128565e-08 1.2409733e-09 6.0271592e-09 -376.65275 0 Loop time of 0.766608 on 1 procs for 657 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 = -376.608408156 -376.652752159 -376.652752159 Force two-norm initial, final = 1.37564 1.79379e-11 Force max component initial, final = 1.05616 1.55969e-11 Final line search alpha, max atom move = 1 1.55969e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69952 | 0.69952 | 0.69952 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014126 | 0.014126 | 0.014126 | 0.0 | 1.84 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.10 Other | | 0.05209 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17956 ave 17956 max 17956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17956 Ave neighs/atom = 154.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620421 -376.00747 -376.00747 1924.9424 1597.4137 937.53139 3239.882 -376.00747 0 620500 -376.40684 -376.40684 42.91178 110.67747 166.42653 -148.36866 -376.40684 0 620600 -376.41468 -376.41468 41.986226 64.548481 39.850874 21.559321 -376.41468 0 620700 -376.41665 -376.41665 -11.183494 -9.9608437 -14.497365 -9.092273 -376.41665 0 620800 -376.41668 -376.41668 2.4711682 4.2691405 2.3054339 0.83893012 -376.41668 0 620900 -376.41668 -376.41668 0.53716743 1.2875592 0.80506644 -0.4811234 -376.41668 0 621000 -376.41668 -376.41668 0.2340874 0.17109073 0.06800213 0.46316935 -376.41668 0 621100 -376.41668 -376.41668 0.23129067 0.43363693 0.10912846 0.15110661 -376.41668 0 621200 -376.41668 -376.41668 0.011424617 0.016230261 0.029577309 -0.011533719 -376.41668 0 621300 -376.41668 -376.41668 1.6942668e-06 8.548938e-05 -0.0001110676 3.0661024e-05 -376.41668 0 621389 -376.41668 -376.41668 5.2618716e-07 -5.5578145e-07 1.835822e-06 2.9852093e-07 -376.41668 0 Loop time of 1.19679 on 1 procs for 968 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 = -376.007470276 -376.416683859 -376.416683859 Force two-norm initial, final = 5.27013 6.35539e-09 Force max component initial, final = 4.16612 2.79451e-09 Final line search alpha, max atom move = 1 2.79451e-09 Iterations, force evaluations = 968 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0578 | 1.0578 | 1.0578 | 0.0 | 88.39 Neigh | 0.037451 | 0.037451 | 0.037451 | 0.0 | 3.13 Comm | 0.02265 | 0.02265 | 0.02265 | 0.0 | 1.89 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.10 Other | | 0.07748 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17986 ave 17986 max 17986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17986 Ave neighs/atom = 155.052 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621389 -375.90723 -375.90723 1347.4629 183.58982 432.13147 3426.6675 -375.90723 0 621400 -376.1597 -376.1597 -629.29057 -6.4376139 -1110.3772 -771.0569 -376.1597 0 621500 -376.22919 -376.22919 -88.379927 42.18518 -76.873268 -230.45169 -376.22919 0 621600 -376.23483 -376.23483 -1.1165704 6.7041182 18.809227 -28.863057 -376.23483 0 621700 -376.23865 -376.23865 -177.36618 -132.19211 -170.05798 -229.84846 -376.23865 0 621800 -376.2409 -376.2409 18.314373 52.6606 -0.27587537 2.558396 -376.2409 0 621900 -376.2411 -376.2411 10.674373 16.260712 22.169997 -6.4075891 -376.2411 0 622000 -376.24113 -376.24113 0.66953253 2.3431677 -2.7558905 2.4213204 -376.24113 0 622100 -376.24113 -376.24113 -0.21034889 -0.1415029 -0.26843232 -0.22111146 -376.24113 0 622200 -376.24113 -376.24113 8.5087946e-05 0.00057964147 -0.00072464139 0.00040026376 -376.24113 0 622300 -376.24113 -376.24113 -1.3339918e-06 5.4452821e-05 -2.2992008e-05 -3.5462788e-05 -376.24113 0 622400 -376.24113 -376.24113 -2.4593717e-06 3.0378008e-06 -6.644683e-06 -3.771233e-06 -376.24113 0 Loop time of 1.2556 on 1 procs for 1011 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 = -375.907229009 -376.2411291 -376.2411291 Force two-norm initial, final = 4.92821 1.08425e-08 Force max component initial, final = 4.41832 8.61221e-09 Final line search alpha, max atom move = 1 8.61221e-09 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.076 | 1.076 | 1.076 | 0.0 | 85.69 Neigh | 0.072303 | 0.072303 | 0.072303 | 0.0 | 5.76 Comm | 0.025708 | 0.025708 | 0.025708 | 0.0 | 2.05 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.09 Other | | 0.0803 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17876 ave 17876 max 17876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17876 Ave neighs/atom = 154.103 Neighbor list builds = 136 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622400 -375.95067 -375.95067 966.18957 -293.39729 129.20293 3062.7631 -375.95067 0 622500 -376.1412 -376.1412 14.913002 88.289443 38.949344 -82.49978 -376.1412 0 622600 -376.14329 -376.14329 39.683285 32.702613 56.227304 30.119938 -376.14329 0 622700 -376.14351 -376.14351 0.29371576 -8.1932244 6.0117384 3.0626333 -376.14351 0 622800 -376.14354 -376.14354 -0.19170471 0.21340211 -0.073968338 -0.7145479 -376.14354 0 622900 -376.14354 -376.14354 -0.15991471 -0.064840105 -0.22745755 -0.18744647 -376.14354 0 623000 -376.14354 -376.14354 -0.053298832 -0.043455018 -0.039509383 -0.076932096 -376.14354 0 623100 -376.14354 -376.14354 -0.036243987 -0.040135334 -0.0010709069 -0.067525719 -376.14354 0 623200 -376.14354 -376.14354 -1.5965486e-05 5.8238782e-05 -1.7688513e-05 -8.8446728e-05 -376.14354 0 623300 -376.14354 -376.14354 1.1279262e-07 8.8161477e-08 1.9571943e-07 5.4496948e-08 -376.14354 0 623400 -376.14354 -376.14354 -5.6688341e-09 -2.3100504e-08 6.624302e-08 -6.0149018e-08 -376.14354 0 623402 -376.14354 -376.14354 7.2988356e-09 6.55489e-09 5.8669429e-09 9.474674e-09 -376.14354 0 Loop time of 1.1497 on 1 procs for 1002 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 = -375.950670301 -376.143541625 -376.143541625 Force two-norm initial, final = 4.32307 2.72133e-11 Force max component initial, final = 3.96819 1.22468e-11 Final line search alpha, max atom move = 1 1.22468e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026997 | 0.026997 | 0.026997 | 0.0 | 2.35 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.10 Other | | 0.07935 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17630 ave 17630 max 17630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17630 Ave neighs/atom = 151.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623402 -375.90045 -375.90045 744.03786 -432.94273 54.986839 2610.0695 -375.90045 0 623500 -376.03698 -376.03698 7.1504088 -25.694903 44.366913 2.7792166 -376.03698 0 623600 -376.03741 -376.03741 -1.9800163 0.45727908 -1.0639982 -5.3333297 -376.03741 0 623700 -376.03742 -376.03742 -0.62653663 -0.3742284 0.60235915 -2.1077406 -376.03742 0 623800 -376.03742 -376.03742 0.006369288 0.072338744 -0.041986514 -0.011244367 -376.03742 0 623856 -376.03742 -376.03742 -5.1622872e-05 -0.00028690426 -0.0023600514 0.002492087 -376.03742 0 Loop time of 0.535829 on 1 procs for 454 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.900449731 -376.037420133 -376.037420133 Force two-norm initial, final = 3.74268 4.95669e-06 Force max component initial, final = 3.38868 3.23191e-06 Final line search alpha, max atom move = 1 3.23191e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48489 | 0.48489 | 0.48489 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009856 | 0.009856 | 0.009856 | 0.0 | 1.84 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.0035853 | 0.0035853 | 0.0035853 | 0.0 | 0.67 Other | | 0.03743 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 151.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623856 -375.82552 -375.82552 649.63578 -213.32376 228.24992 1933.9812 -375.82552 0 623900 -375.91885 -375.91885 -225.83581 -246.07622 -290.43929 -140.99193 -375.91885 0 624000 -375.92002 -375.92002 1.6297571 -0.55769088 -4.9583967 10.405359 -375.92002 0 624100 -375.92005 -375.92005 -0.42073559 -0.041397941 0.70260827 -1.9234171 -375.92005 0 624200 -375.92005 -375.92005 -0.057500203 -0.070585868 -0.043375622 -0.05853912 -375.92005 0 624227 -375.92005 -375.92005 0.0040245613 0.0034616032 0.0054265009 0.0031855797 -375.92005 0 Loop time of 0.4291 on 1 procs for 371 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 = -375.825516313 -375.920049448 -375.920049448 Force two-norm initial, final = 2.83537 1.66681e-05 Force max component initial, final = 2.51387 7.05923e-06 Final line search alpha, max atom move = 1 7.05923e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38878 | 0.38878 | 0.38878 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080318 | 0.0080318 | 0.0080318 | 0.0 | 1.87 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.10 Other | | 0.03177 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 151.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624227 -375.67748 -375.67748 555.86209 251.36713 76.353736 1339.8654 -375.67748 0 624300 -375.75084 -375.75084 16.29153 -4.0659134 26.703113 26.237392 -375.75084 0 624400 -375.75097 -375.75097 -0.69692838 -2.033271 1.1347 -1.1922141 -375.75097 0 624500 -375.75099 -375.75099 2.3399847 1.9831169 1.7874791 3.2493581 -375.75099 0 624600 -375.75099 -375.75099 -0.0089302634 0.073367574 -0.13544905 0.035290682 -375.75099 0 624700 -375.75099 -375.75099 0.026213358 0.02006794 0.031473716 0.027098418 -375.75099 0 624720 -375.75099 -375.75099 -0.0014089091 -0.010757363 0.0066158842 -8.524865e-05 -375.75099 0 Loop time of 0.566383 on 1 procs for 493 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 = -375.677483442 -375.750986859 -375.750986859 Force two-norm initial, final = 2.03382 1.7263e-05 Force max component initial, final = 1.74308 1.39959e-05 Final line search alpha, max atom move = 1 1.39959e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51562 | 0.51562 | 0.51562 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01077 | 0.01077 | 0.01077 | 0.0 | 1.90 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.11 Other | | 0.03928 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17556 ave 17556 max 17556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17556 Ave neighs/atom = 151.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624720 -375.41396 -375.41396 325.78742 626.31023 22.532779 328.51926 -375.41396 0 624800 -375.51583 -375.51583 -5.9165034 2.3009714 -16.477214 -3.5732676 -375.51583 0 624900 -375.51592 -375.51592 -1.2058064 0.43551732 -4.2683531 0.21541667 -375.51592 0 625000 -375.51592 -375.51592 0.36035033 0.35210228 -0.32390009 1.0528488 -375.51592 0 625100 -375.51592 -375.51592 -0.048522444 -0.043645367 -0.059584439 -0.042337526 -375.51592 0 625200 -375.51592 -375.51592 -3.3843076e-07 -3.3446038e-06 -2.3726293e-06 4.7019408e-06 -375.51592 0 625300 -375.51592 -375.51592 -6.2618955e-08 3.0618568e-07 -1.2215349e-07 -3.7188906e-07 -375.51592 0 625400 -375.51592 -375.51592 -3.6495899e-09 -4.4191791e-09 -5.3183473e-09 -1.2112434e-09 -375.51592 0 625443 -375.51592 -375.51592 7.6871336e-09 1.4791788e-08 7.2876619e-09 9.8195101e-10 -375.51592 0 Loop time of 0.860872 on 1 procs for 723 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 = -375.413955863 -375.515920619 -375.515920619 Force two-norm initial, final = 1.24013 2.17178e-11 Force max component initial, final = 0.815686 1.92437e-11 Final line search alpha, max atom move = 1 1.92437e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78559 | 0.78559 | 0.78559 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015744 | 0.015744 | 0.015744 | 0.0 | 1.83 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.10 Other | | 0.05855 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625443 -375.18473 -375.18473 418.97611 1151.5952 187.7376 -82.404437 -375.18473 0 625500 -375.36523 -375.36523 8.9023634 52.075438 -52.321442 26.953094 -375.36523 0 625600 -375.3663 -375.3663 10.676379 -7.300216 23.487828 15.841526 -375.3663 0 625700 -375.36636 -375.36636 -0.90335583 -0.58220464 -2.2835089 0.15564608 -375.36636 0 625800 -375.36636 -375.36636 0.051084424 1.8132798 -2.8559681 1.1959416 -375.36636 0 625900 -375.36636 -375.36636 0.012728198 0.00033344402 0.042415718 -0.0045645694 -375.36636 0 626000 -375.36636 -375.36636 2.5536912e-05 0.00010268495 8.5490057e-05 -0.00011156427 -375.36636 0 626065 -375.36636 -375.36636 1.324306e-05 -1.3943028e-05 1.8937274e-05 3.4734933e-05 -375.36636 0 Loop time of 0.720109 on 1 procs for 622 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 = -375.184730528 -375.366359767 -375.366359767 Force two-norm initial, final = 1.83697 5.52251e-08 Force max component initial, final = 1.49994 4.52992e-08 Final line search alpha, max atom move = 1 4.52992e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65524 | 0.65524 | 0.65524 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01375 | 0.01375 | 0.01375 | 0.0 | 1.91 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.10 Other | | 0.05029 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17578 ave 17578 max 17578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17578 Ave neighs/atom = 151.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626065 -375.17316 -375.17316 -97.833355 575.50669 90.848162 -959.85491 -375.17316 0 626100 -375.29288 -375.29288 59.677544 143.06067 21.452061 14.519905 -375.29288 0 626200 -375.29759 -375.29759 16.936922 12.399093 25.253608 13.158063 -375.29759 0 626300 -375.29776 -375.29776 0.18124556 0.27686208 1.1923643 -0.92548973 -375.29776 0 626400 -375.29776 -375.29776 0.11747356 0.15721649 0.093393153 0.10181103 -375.29776 0 626500 -375.29776 -375.29776 -0.0001842205 0.0074336852 -0.0082360286 0.00024968188 -375.29776 0 626586 -375.29776 -375.29776 -0.00065806468 -0.00076137716 -0.00065898376 -0.00055383313 -375.29776 0 Loop time of 0.593369 on 1 procs for 521 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 = -375.173164221 -375.297763185 -375.297763185 Force two-norm initial, final = 1.85971 1.53034e-06 Force max component initial, final = 1.25066 9.90693e-07 Final line search alpha, max atom move = 1 9.90693e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54031 | 0.54031 | 0.54031 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011173 | 0.011173 | 0.011173 | 0.0 | 1.88 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.10 Other | | 0.04118 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17586 ave 17586 max 17586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17586 Ave neighs/atom = 151.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626586 -375.19077 -375.19077 50.799951 1186.5025 165.8436 -1199.9462 -375.19077 0 626600 -375.31349 -375.31349 365.62789 1003.9881 -511.91071 604.80625 -375.31349 0 626700 -375.33554 -375.33554 -7.1880824 -17.641974 3.2023392 -7.124612 -375.33554 0 626800 -375.3359 -375.3359 0.23366329 0.50692929 -0.80818232 1.0022429 -375.3359 0 626900 -375.33591 -375.33591 -0.70754153 0.73403354 -0.70294859 -2.1537096 -375.33591 0 627000 -375.33591 -375.33591 -0.77238866 -0.89453829 -0.53461885 -0.88800884 -375.33591 0 627100 -375.33592 -375.33592 -0.52558311 -0.27073701 -0.74637502 -0.55963729 -375.33592 0 627200 -375.33592 -375.33592 -0.033099791 -0.0042359871 -0.021138258 -0.073925127 -375.33592 0 627300 -375.33592 -375.33592 -0.064965934 -0.023998021 -0.089770742 -0.081129038 -375.33592 0 627400 -375.33592 -375.33592 -0.00038581251 -0.00068968461 4.0834006e-05 -0.00050858693 -375.33592 0 627500 -375.33592 -375.33592 -5.493697e-07 1.7204822e-06 8.9242466e-06 -1.2292838e-05 -375.33592 0 627600 -375.33592 -375.33592 -5.1162915e-09 -1.7692577e-07 1.0170631e-07 5.9870581e-08 -375.33592 0 627700 -375.33592 -375.33592 -5.3727787e-09 9.9306899e-10 -5.0912053e-09 -1.20202e-08 -375.33592 0 627800 -375.33592 -375.33592 -1.6489632e-09 -2.9751954e-09 -5.7498326e-09 3.7781385e-09 -375.33592 0 627824 -375.33592 -375.33592 -1.1613314e-10 2.5516334e-09 1.715166e-09 -4.6151988e-09 -375.33592 0 Loop time of 1.43423 on 1 procs for 1238 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 = -375.190770548 -375.33591521 -375.33591521 Force two-norm initial, final = 2.59949 8.83426e-12 Force max component initial, final = 1.56137 6.02095e-12 Final line search alpha, max atom move = 1 6.02095e-12 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3036 | 1.3036 | 1.3036 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027267 | 0.027267 | 0.027267 | 0.0 | 1.90 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.10 Other | | 0.1016 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17596 ave 17596 max 17596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17596 Ave neighs/atom = 151.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627824 -375.31424 -375.31424 -491.02267 478.05997 297.15308 -2248.2811 -375.31424 0 627900 -375.4711 -375.4711 -11.757678 8.7292766 17.340923 -61.343233 -375.4711 0 628000 -375.47418 -375.47418 -10.588704 -17.998617 -17.263512 3.4960161 -375.47418 0 628100 -375.47446 -375.47446 -4.3850279 -3.1571669 -13.613187 3.61527 -375.47446 0 628200 -375.47447 -375.47447 -2.4348528 -3.7422559 -3.4301731 -0.13212932 -375.47447 0 628300 -375.47447 -375.47447 -0.85819194 -0.96550224 -0.65659769 -0.9524759 -375.47447 0 628400 -375.47447 -375.47447 -0.46666369 -0.46397636 -0.32464081 -0.61137389 -375.47447 0 628500 -375.47447 -375.47447 -0.39975572 -0.36264699 -0.44557349 -0.39104669 -375.47447 0 628600 -375.47447 -375.47447 0.057225178 0.23184556 -0.058007724 -0.0021623018 -375.47447 0 628700 -375.47447 -375.47447 0.0070961264 0.010503547 0.0046020895 0.0061827429 -375.47447 0 628800 -375.47447 -375.47447 0.00057576997 -0.0010949028 0.001509058 0.0013131546 -375.47447 0 628900 -375.47447 -375.47447 -1.1042027e-06 -6.1156514e-06 2.2825052e-05 -2.0022009e-05 -375.47447 0 629000 -375.47447 -375.47447 5.426447e-08 2.9191953e-08 1.2668443e-07 6.9170264e-09 -375.47447 0 629039 -375.47447 -375.47447 -5.001357e-09 -5.9389645e-09 -6.7433721e-09 -2.3217343e-09 -375.47447 0 Loop time of 1.43261 on 1 procs for 1215 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 = -375.314238161 -375.474473294 -375.474473294 Force two-norm initial, final = 3.37461 1.60289e-11 Force max component initial, final = 2.92055 8.72415e-12 Final line search alpha, max atom move = 1 8.72415e-12 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2736 | 1.2736 | 1.2736 | 0.0 | 88.90 Neigh | 0.02967 | 0.02967 | 0.02967 | 0.0 | 2.07 Comm | 0.027331 | 0.027331 | 0.027331 | 0.0 | 1.91 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.11 Other | | 0.1002 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17440 ave 17440 max 17440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17440 Ave neighs/atom = 150.345 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629039 -375.44616 -375.44616 -385.33489 677.67605 159.05845 -1992.7392 -375.44616 0 629100 -375.6252 -375.6252 -117.76142 -135.39839 -116.99645 -100.88942 -375.6252 0 629200 -375.62866 -375.62866 -30.097799 -128.35572 -91.10459 129.16691 -375.62866 0 629300 -375.62912 -375.62912 -1.3226158 -2.3432672 -2.4828633 0.85828304 -375.62912 0 629400 -375.62912 -375.62912 0.53863028 0.43573401 0.55055604 0.6296008 -375.62912 0 629500 -375.62912 -375.62912 0.050610007 0.072994892 -0.0049718701 0.083806998 -375.62912 0 629595 -375.62912 -375.62912 -0.0017498176 0.036944734 -0.048738179 0.0065439918 -375.62912 0 Loop time of 0.669718 on 1 procs for 556 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 = -375.446161462 -375.629121496 -375.629121496 Force two-norm initial, final = 3.18117 8.21347e-05 Force max component initial, final = 2.58084 6.29295e-05 Final line search alpha, max atom move = 1 6.29295e-05 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60896 | 0.60896 | 0.60896 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014358 | 0.014358 | 0.014358 | 0.0 | 2.14 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.11 Other | | 0.04558 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17672 ave 17672 max 17672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17672 Ave neighs/atom = 152.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629595 -375.59416 -375.59416 -157.87248 732.56651 -26.419603 -1179.7644 -375.59416 0 629600 -375.74117 -375.74117 -20.478909 279.36854 -1136.9882 796.18296 -375.74117 0 629700 -375.80762 -375.80762 -12.551687 -57.705144 31.798705 -11.748623 -375.80762 0 629800 -375.80887 -375.80887 -21.674345 -33.091376 -3.85306 -28.0786 -375.80887 0 629900 -375.80889 -375.80889 0.90524888 0.8725335 1.6051466 0.2380665 -375.80889 0 630000 -375.80889 -375.80889 -0.70012778 -0.5218842 -0.56544539 -1.0130538 -375.80889 0 630100 -375.80889 -375.80889 0.003851288 0.082321322 -0.030544117 -0.040223342 -375.80889 0 630200 -375.80889 -375.80889 -0.0011348098 0.024291736 -0.030512563 0.0028163983 -375.80889 0 630287 -375.80889 -375.80889 -0.0021472711 -0.0030783582 -0.0026628534 -0.00070060165 -375.80889 0 Loop time of 0.790293 on 1 procs for 692 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 = -375.594156792 -375.80889345 -375.80889345 Force two-norm initial, final = 2.52432 6.23259e-06 Force max component initial, final = 1.52497 3.97764e-06 Final line search alpha, max atom move = 1 3.97764e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71723 | 0.71723 | 0.71723 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 1.85 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.10 Other | | 0.05749 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630287 -375.75228 -375.75228 -29.00101 792.44355 -230.42305 -649.02353 -375.75228 0 630300 -375.95122 -375.95122 56.963403 221.83415 -313.63062 262.68667 -375.95122 0 630400 -375.97873 -375.97873 -27.961118 -7.9344992 -40.561055 -35.387799 -375.97873 0 630500 -375.98046 -375.98046 -41.379796 -52.479833 -50.277352 -21.382203 -375.98046 0 630600 -375.98065 -375.98065 -5.1850861 1.5853244 -6.3072149 -10.833368 -375.98065 0 630700 -375.98065 -375.98065 0.34757786 0.26214259 0.50243014 0.27816084 -375.98065 0 630800 -375.98065 -375.98065 -0.0048218043 0.0066324276 0.025041593 -0.046139434 -375.98065 0 630900 -375.98065 -375.98065 -0.0179772 -0.037300873 0.029943925 -0.04657465 -375.98065 0 631000 -375.98065 -375.98065 -0.0022852474 -0.0021988751 -0.0057718993 0.0011150321 -375.98065 0 631034 -375.98065 -375.98065 -0.0012684248 -0.0018295464 -0.0014029179 -0.00057281004 -375.98065 0 Loop time of 0.870553 on 1 procs for 747 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 = -375.752284268 -375.980651018 -375.980651018 Force two-norm initial, final = 2.25734 3.87524e-06 Force max component initial, final = 1.02382 2.36541e-06 Final line search alpha, max atom move = 1 2.36541e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78966 | 0.78966 | 0.78966 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 2.19 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.10 Other | | 0.06073 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631034 -375.95032 -375.95032 83.753598 130.17067 -213.61899 334.70911 -375.95032 0 631100 -376.16689 -376.16689 -14.592187 60.279692 -105.51904 1.4627865 -376.16689 0 631200 -376.17289 -376.17289 72.031598 -150.67913 242.4571 124.31682 -376.17289 0 631300 -376.1741 -376.1741 15.346191 14.143699 13.060541 18.834332 -376.1741 0 631400 -376.17421 -376.17421 2.3632773 0.37434289 -0.82574458 7.5412337 -376.17421 0 631500 -376.17422 -376.17422 0.00026364532 -0.0036106449 0.023061597 -0.018660016 -376.17422 0 631600 -376.17422 -376.17422 -0.0010993096 -0.0016999784 -0.00027073896 -0.0013272116 -376.17422 0 631700 -376.17422 -376.17422 1.1265403e-05 5.6411366e-05 -0.00011164304 8.9027882e-05 -376.17422 0 631766 -376.17422 -376.17422 -1.1478887e-06 -3.9639876e-06 1.1038973e-05 -1.0518652e-05 -376.17422 0 Loop time of 0.83474 on 1 procs for 732 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 = -375.950324923 -376.174217919 -376.174217919 Force two-norm initial, final = 1.87326 2.38616e-08 Force max component initial, final = 0.580493 1.42696e-08 Final line search alpha, max atom move = 1 1.42696e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76073 | 0.76073 | 0.76073 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015387 | 0.015387 | 0.015387 | 0.0 | 1.84 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.10 Other | | 0.05767 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631766 -376.14204 -376.14204 -130.8816 -885.5652 -195.73257 688.65298 -376.14204 0 631800 -376.33861 -376.33861 -23.114304 33.698168 -224.55453 121.51345 -376.33861 0 631900 -376.34974 -376.34974 2.2497971 6.7454591 5.2296564 -5.2257242 -376.34974 0 632000 -376.35046 -376.35046 24.148364 43.602797 10.970774 17.871522 -376.35046 0 632100 -376.35049 -376.35049 -0.034919477 0.66591193 0.51386599 -1.2845364 -376.35049 0 632200 -376.35049 -376.35049 -0.3596926 -0.11797755 -0.5843226 -0.37677766 -376.35049 0 632300 -376.35049 -376.35049 -0.3695979 -0.62722143 0.020107229 -0.5016795 -376.35049 0 632400 -376.35049 -376.35049 -0.066073948 0.011875591 -0.23697937 0.026881937 -376.35049 0 632500 -376.35049 -376.35049 0.16030896 -0.04334679 0.53884571 -0.014572033 -376.35049 0 632600 -376.35049 -376.35049 0.00018205488 0.00060932721 -0.00054655123 0.00048338866 -376.35049 0 632700 -376.35049 -376.35049 1.875046e-06 2.8705252e-06 5.6088617e-06 -2.8542488e-06 -376.35049 0 632800 -376.35049 -376.35049 -8.2501181e-08 3.3135145e-08 -1.1975954e-07 -1.6087915e-07 -376.35049 0 632884 -376.35049 -376.35049 8.8769547e-09 3.7103227e-09 1.4190241e-08 8.7303001e-09 -376.35049 0 Loop time of 1.33989 on 1 procs for 1118 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 = -376.142038345 -376.350486389 -376.350486389 Force two-norm initial, final = 2.20361 2.28233e-11 Force max component initial, final = 1.14386 1.83352e-11 Final line search alpha, max atom move = 1 1.83352e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2111 | 1.2111 | 1.2111 | 0.0 | 90.39 Neigh | 0.010167 | 0.010167 | 0.010167 | 0.0 | 0.76 Comm | 0.025698 | 0.025698 | 0.025698 | 0.0 | 1.92 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.10 Other | | 0.09137 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632884 -376.31399 -376.31399 173.01325 -621.00232 -92.121313 1232.1634 -376.31399 0 632900 -376.46622 -376.46622 -92.438759 -148.36461 -2.1665777 -126.78509 -376.46622 0 633000 -376.47862 -376.47862 -3.7907743 4.672063 -17.485257 1.4408706 -376.47862 0 633100 -376.47889 -376.47889 -9.4016187 -8.4243426 -3.6774256 -16.103088 -376.47889 0 633200 -376.4789 -376.4789 -0.17007374 -0.31167677 0.62750329 -0.82604774 -376.4789 0 633300 -376.4789 -376.4789 -0.0029997517 -0.021493629 -0.017828781 0.030323155 -376.4789 0 633400 -376.4789 -376.4789 -0.00072880166 -0.00070648075 -0.00068971727 -0.00079020695 -376.4789 0 633500 -376.4789 -376.4789 -2.2655256e-07 1.6055345e-06 -1.1681913e-06 -1.1170008e-06 -376.4789 0 633545 -376.4789 -376.4789 -2.8280819e-07 -1.2137599e-06 2.3376926e-07 1.3156603e-07 -376.4789 0 Loop time of 0.775152 on 1 procs for 661 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.313990322 -376.478901778 -376.478901778 Force two-norm initial, final = 2.26915 1.62454e-09 Force max component initial, final = 1.59112 1.56992e-09 Final line search alpha, max atom move = 1 1.56992e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70365 | 0.70365 | 0.70365 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 1.90 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.05584 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633545 -376.37437 -376.37437 53.859397 -1265.8736 -192.11345 1619.5652 -376.37437 0 633600 -376.50642 -376.50642 65.759728 128.47139 28.321526 40.486267 -376.50642 0 633700 -376.50785 -376.50785 10.040098 20.912405 3.1840873 6.023803 -376.50785 0 633800 -376.50786 -376.50786 -0.07103569 -0.81772856 -1.0572997 1.6619212 -376.50786 0 633900 -376.50786 -376.50786 0.01000136 0.0090077976 0.0095530462 0.011443236 -376.50786 0 634000 -376.50786 -376.50786 -6.7503777e-06 -7.7109865e-06 -6.0168226e-06 -6.5233239e-06 -376.50786 0 634100 -376.50786 -376.50786 -1.7556841e-08 -6.9761432e-09 -2.3977457e-08 -2.1716924e-08 -376.50786 0 634125 -376.50786 -376.50786 3.9374625e-09 -3.4641689e-09 1.2408345e-08 2.8682114e-09 -376.50786 0 Loop time of 0.668225 on 1 procs for 580 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 = -376.374366785 -376.507864688 -376.507864688 Force two-norm initial, final = 2.88559 2.19066e-11 Force max component initial, final = 2.09181 1.60307e-11 Final line search alpha, max atom move = 1 1.60307e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60565 | 0.60565 | 0.60565 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015504 | 0.015504 | 0.015504 | 0.0 | 2.32 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.19 Other | | 0.04567 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634125 -376.43496 -376.43496 192.27813 -1011.4023 -5.6762646 1593.9129 -376.43496 0 634200 -376.53247 -376.53247 -113.18785 114.21627 -130.84705 -322.93276 -376.53247 0 634300 -376.53487 -376.53487 7.840538 12.288551 21.894139 -10.661075 -376.53487 0 634400 -376.53524 -376.53524 -0.38602088 -0.34292046 0.31348564 -1.1286278 -376.53524 0 634500 -376.53524 -376.53524 0.51076302 0.72909515 0.34369826 0.45949566 -376.53524 0 634600 -376.53524 -376.53524 0.031425082 -0.075688274 0.18490977 -0.014946249 -376.53524 0 634700 -376.53524 -376.53524 0.0010548737 0.00073964086 0.0018225925 0.00060238762 -376.53524 0 634800 -376.53524 -376.53524 0.00012154166 0.00037822525 -8.5977895e-05 7.2377639e-05 -376.53524 0 634900 -376.53524 -376.53524 -8.812601e-08 -2.2951974e-07 6.0953197e-07 -6.4439026e-07 -376.53524 0 634945 -376.53524 -376.53524 -8.2589023e-08 -7.7424674e-08 -1.214879e-07 -4.8854496e-08 -376.53524 0 Loop time of 0.966985 on 1 procs for 820 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 = -376.434956219 -376.535236755 -376.535236755 Force two-norm initial, final = 2.57911 1.97001e-10 Force max component initial, final = 2.05883 1.56687e-10 Final line search alpha, max atom move = 1 1.56687e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88338 | 0.88338 | 0.88338 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017443 | 0.017443 | 0.017443 | 0.0 | 1.80 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.10 Other | | 0.06507 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634945 -376.51934 -376.51934 35.239777 -848.80781 79.760799 874.76634 -376.51934 0 635000 -376.57222 -376.57222 -7.9664026 -21.067717 -20.842396 18.010905 -376.57222 0 635100 -376.5732 -376.5732 15.87429 37.644713 19.451183 -9.4730266 -376.5732 0 635200 -376.57326 -376.57326 1.0005733 -1.028955 1.810282 2.2203929 -376.57326 0 635300 -376.57326 -376.57326 0.0025229687 -0.039604003 0.050729376 -0.0035564668 -376.57326 0 635341 -376.57326 -376.57326 -0.020088357 -0.016195264 -0.02483486 -0.019234949 -376.57326 0 Loop time of 0.461569 on 1 procs for 396 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.51934161 -376.573261785 -376.573261785 Force two-norm initial, final = 1.76666 5.14333e-05 Force max component initial, final = 1.12859 3.20051e-05 Final line search alpha, max atom move = 1 3.20051e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41949 | 0.41949 | 0.41949 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088365 | 0.0088365 | 0.0088365 | 0.0 | 1.91 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.10 Other | | 0.0327 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17748 ave 17748 max 17748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17748 Ave neighs/atom = 153 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635341 -376.59 -376.59 -147.51974 -666.03665 -11.705344 235.18278 -376.59 0 635400 -376.62778 -376.62778 -7.4963558 -20.813439 17.430339 -19.105968 -376.62778 0 635500 -376.62805 -376.62805 8.3096318 -1.5830743 14.795478 11.716492 -376.62805 0 635600 -376.62811 -376.62811 0.19799706 0.68690095 0.39868318 -0.49159294 -376.62811 0 635700 -376.62811 -376.62811 0.00075158277 0.015973724 -0.0023684478 -0.011350528 -376.62811 0 635731 -376.62811 -376.62811 0.00073830074 0.00074937898 0.00086419901 0.00060132423 -376.62811 0 Loop time of 0.466361 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.589997985 -376.628108432 -376.628108432 Force two-norm initial, final = 1.21885 2.34533e-06 Force max component initial, final = 0.858574 1.1129e-06 Final line search alpha, max atom move = 1 1.1129e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4256 | 0.4256 | 0.4256 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086315 | 0.0086315 | 0.0086315 | 0.0 | 1.85 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.10 Other | | 0.0316 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2645 ave 2645 max 2645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635731 -376.68931 -376.68931 471.33411 1291.4714 198.69079 -76.159843 -376.68931 0 635800 -376.72238 -376.72238 -18.21419 -43.463109 -20.31005 9.1305883 -376.72238 0 635900 -376.72243 -376.72243 3.5812847 12.59644 3.5021801 -5.354766 -376.72243 0 636000 -376.72244 -376.72244 0.29157151 0.5544973 -0.13705538 0.45727261 -376.72244 0 636100 -376.72244 -376.72244 0.005856068 -0.036849537 0.024443279 0.029974461 -376.72244 0 636162 -376.72244 -376.72244 8.2922312e-06 -1.8002664e-05 2.6251967e-05 1.6627391e-05 -376.72244 0 Loop time of 0.494494 on 1 procs for 431 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 = -376.689314018 -376.722435918 -376.722435918 Force two-norm initial, final = 1.85909 6.53693e-07 Force max component initial, final = 1.66357 2.69133e-07 Final line search alpha, max atom move = 1 2.69133e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44987 | 0.44987 | 0.44987 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092854 | 0.0092854 | 0.0092854 | 0.0 | 1.88 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.10 Other | | 0.03477 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636162 -376.74759 -376.74759 -363.16503 438.27762 -140.8805 -1386.8922 -376.74759 0 636200 -376.793 -376.793 -72.553712 72.970163 -193.31002 -97.321284 -376.793 0 636300 -376.79452 -376.79452 6.2252398 9.3396375 8.0438549 1.2922269 -376.79452 0 636400 -376.79455 -376.79455 -1.2136966 -3.7082698 -0.7694038 0.83658386 -376.79455 0 636500 -376.79455 -376.79455 -0.3269183 -0.20511102 -0.28159228 -0.4940516 -376.79455 0 636600 -376.79455 -376.79455 0.0051763788 0.0013488582 0.020617725 -0.006437447 -376.79455 0 636624 -376.79455 -376.79455 0.011546834 0.020845561 0.0063293795 0.0074655628 -376.79455 0 Loop time of 0.542075 on 1 procs for 462 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 = -376.747587232 -376.794550384 -376.794550384 Force two-norm initial, final = 2.02939 3.61248e-05 Force max component initial, final = 1.7879 2.6793e-05 Final line search alpha, max atom move = 1 2.6793e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49446 | 0.49446 | 0.49446 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010055 | 0.010055 | 0.010055 | 0.0 | 1.85 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.10 Other | | 0.03694 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636624 -376.6873 -376.6873 338.69421 2058.5268 177.74669 -1220.1908 -376.6873 0 636700 -376.81236 -376.81236 90.192134 199.72877 -3.3087089 74.15634 -376.81236 0 636800 -376.82324 -376.82324 5.3968038 -30.350174 51.310246 -4.7696605 -376.82324 0 636900 -376.82499 -376.82499 4.7302058 6.1692034 6.5429413 1.4784727 -376.82499 0 637000 -376.82505 -376.82505 2.8697515 4.0804829 12.933125 -8.4043534 -376.82505 0 637100 -376.82507 -376.82507 -0.12708766 0.099178017 -0.4562206 -0.024220396 -376.82507 0 637200 -376.82507 -376.82507 -0.18588275 -0.083573445 0.097525049 -0.57159986 -376.82507 0 637300 -376.82507 -376.82507 -0.00048442662 0.00040831764 -0.00020343915 -0.0016581583 -376.82507 0 637400 -376.82507 -376.82507 -1.4136412e-07 1.2454509e-07 7.9604208e-07 -1.3446795e-06 -376.82507 0 637500 -376.82507 -376.82507 4.3404853e-09 4.7749e-09 2.3163726e-09 5.9301832e-09 -376.82507 0 637562 -376.82507 -376.82507 -2.6507329e-09 -2.2469464e-09 -3.1964548e-09 -2.5087975e-09 -376.82507 0 Loop time of 1.14325 on 1 procs for 938 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 = -376.68730224 -376.825066948 -376.825066948 Force two-norm initial, final = 3.20437 6.87105e-12 Force max component initial, final = 2.65089 4.10732e-12 Final line search alpha, max atom move = 1 4.10732e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99163 | 0.99163 | 0.99163 | 0.0 | 86.74 Neigh | 0.043368 | 0.043368 | 0.043368 | 0.0 | 3.79 Comm | 0.022527 | 0.022527 | 0.022527 | 0.0 | 1.97 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.10 Other | | 0.0844 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17702 ave 17702 max 17702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17702 Ave neighs/atom = 152.603 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637562 -376.59024 -376.59024 771.54554 2853.5228 309.21101 -848.09725 -376.59024 0 637600 -376.79323 -376.79323 -120.74355 -220.46438 -9.404414 -132.36184 -376.79323 0 637700 -376.8116 -376.8116 -15.701431 1.3109825 -33.008097 -15.407177 -376.8116 0 637800 -376.81276 -376.81276 11.324419 7.2955271 27.171829 -0.49409941 -376.81276 0 637900 -376.81284 -376.81284 -5.7207031 -14.207013 -1.3609051 -1.5941909 -376.81284 0 638000 -376.81285 -376.81285 -0.037144152 -0.093931183 0.28363486 -0.30113613 -376.81285 0 638100 -376.81285 -376.81285 -0.013732814 -0.022246077 -0.01357993 -0.005372434 -376.81285 0 638200 -376.81285 -376.81285 -0.00063675993 -0.00021468754 -0.00027468335 -0.0014209089 -376.81285 0 638249 -376.81285 -376.81285 0.00012735314 -2.5057734e-05 0.00035446945 5.2647715e-05 -376.81285 0 Loop time of 0.855741 on 1 procs for 687 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 = -376.590243256 -376.81285154 -376.81285154 Force two-norm initial, final = 4.01684 4.74538e-07 Force max component initial, final = 3.66937 4.55422e-07 Final line search alpha, max atom move = 1 4.55422e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74002 | 0.74002 | 0.74002 | 0.0 | 86.48 Neigh | 0.041449 | 0.041449 | 0.041449 | 0.0 | 4.84 Comm | 0.017184 | 0.017184 | 0.017184 | 0.0 | 2.01 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.10 Other | | 0.05615 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17952 ave 17952 max 17952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17952 Ave neighs/atom = 154.759 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638249 -376.35173 -376.35173 1113.5934 2932.0295 353.05526 55.695301 -376.35173 0 638300 -376.66639 -376.66639 -52.460648 3.3400169 -175.84947 15.127507 -376.66639 0 638400 -376.75407 -376.75407 -47.236298 115.98391 -142.44058 -115.25222 -376.75407 0 638500 -376.7562 -376.7562 -6.7366673 -25.726666 17.845076 -12.328412 -376.7562 0 638600 -376.75636 -376.75636 -1.9790229 -2.2206818 -1.1717431 -2.5446439 -376.75636 0 638700 -376.75637 -376.75637 -0.064133502 0.8816742 -0.92721559 -0.14685911 -376.75637 0 638800 -376.75637 -376.75637 -0.0057329667 0.012443737 0.0012750517 -0.030917689 -376.75637 0 638842 -376.75637 -376.75637 0.0006724994 -0.00034393098 0.0029206052 -0.000559176 -376.75637 0 Loop time of 0.730719 on 1 procs for 593 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.351726362 -376.756365607 -376.756365607 Force two-norm initial, final = 4.11832 4.49595e-06 Force max component initial, final = 3.76728 3.76038e-06 Final line search alpha, max atom move = 1 3.76038e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6361 | 0.6361 | 0.6361 | 0.0 | 87.05 Neigh | 0.031829 | 0.031829 | 0.031829 | 0.0 | 4.36 Comm | 0.015017 | 0.015017 | 0.015017 | 0.0 | 2.06 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.09 Other | | 0.04696 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17606 ave 17606 max 17606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17606 Ave neighs/atom = 151.776 Neighbor list builds = 59 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638842 -376.15535 -376.15535 1775.7809 2228.0622 749.81492 2349.4656 -376.15535 0 638900 -376.50019 -376.50019 -262.34303 57.094431 -225.14488 -618.97864 -376.50019 0 639000 -376.51387 -376.51387 5.6062936 50.462337 21.247794 -54.891251 -376.51387 0 639100 -376.51515 -376.51515 34.393577 79.367677 15.363869 8.4491847 -376.51515 0 639200 -376.51525 -376.51525 -1.8911331 -6.9641729 2.0218099 -0.73103639 -376.51525 0 639300 -376.51525 -376.51525 0.071079735 0.01658782 -0.037271417 0.2339228 -376.51525 0 639400 -376.51525 -376.51525 0.00035349475 0.0015772958 -0.0022133431 0.0016965315 -376.51525 0 639500 -376.51525 -376.51525 -1.2305577e-05 -1.5288646e-05 -1.1367572e-05 -1.0260513e-05 -376.51525 0 639570 -376.51525 -376.51525 -1.8285989e-08 -1.1524915e-07 1.7627745e-08 4.2763439e-08 -376.51525 0 Loop time of 0.860419 on 1 procs for 728 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 = -376.15534934 -376.515250794 -376.515250794 Force two-norm initial, final = 4.68103 9.35045e-10 Force max component initial, final = 3.02066 2.65094e-10 Final line search alpha, max atom move = 1 2.65094e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75563 | 0.75563 | 0.75563 | 0.0 | 87.82 Neigh | 0.030404 | 0.030404 | 0.030404 | 0.0 | 3.53 Comm | 0.016829 | 0.016829 | 0.016829 | 0.0 | 1.96 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.10 Other | | 0.0566 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18050 ave 18050 max 18050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18050 Ave neighs/atom = 155.603 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639570 -375.90258 -375.90258 1599.8014 756.5695 655.16192 3387.6728 -375.90258 0 639600 -376.23512 -376.23512 -133.909 -13.542622 -81.8815 -306.30287 -376.23512 0 639700 -376.30572 -376.30572 -44.244573 -176.46624 139.52121 -95.788692 -376.30572 0 639800 -376.30915 -376.30915 -28.193405 -13.24071 -48.924225 -22.415281 -376.30915 0 639900 -376.30996 -376.30996 0.5800382 21.586224 27.197264 -47.043374 -376.30996 0 640000 -376.31015 -376.31015 -2.953969 -5.7788094 -2.1657228 -0.91737477 -376.31015 0 640100 -376.31016 -376.31016 -0.28316195 -0.32202076 -0.3192557 -0.20820938 -376.31016 0 640200 -376.31016 -376.31016 -0.010383552 -0.0026770522 -0.0070675999 -0.021406002 -376.31016 0 640300 -376.31016 -376.31016 8.0402615e-05 0.00024411779 6.6408108e-05 -6.9318056e-05 -376.31016 0 640400 -376.31016 -376.31016 -3.7536215e-09 -1.069522e-08 2.9200077e-09 -3.4856523e-09 -376.31016 0 640421 -376.31016 -376.31016 3.6151176e-09 2.0407274e-09 6.646685e-09 2.1579404e-09 -376.31016 0 Loop time of 1.08717 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.90257742 -376.310156117 -376.310156117 Force two-norm initial, final = 4.98581 1.15685e-11 Force max component initial, final = 4.36642 8.57971e-12 Final line search alpha, max atom move = 1 8.57971e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94639 | 0.94639 | 0.94639 | 0.0 | 87.05 Neigh | 0.043275 | 0.043275 | 0.043275 | 0.0 | 3.98 Comm | 0.021541 | 0.021541 | 0.021541 | 0.0 | 1.98 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.10 Other | | 0.07469 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 78 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640421 -375.88113 -375.88113 1230.3672 -22.851601 290.64889 3423.3042 -375.88113 0 640500 -376.15634 -376.15634 -44.180484 -56.253403 -7.5820626 -68.705986 -376.15634 0 640600 -376.18655 -376.18655 188.65256 88.02197 71.143711 406.79201 -376.18655 0 640700 -376.19404 -376.19404 -19.028199 -26.371733 -22.777466 -7.9353974 -376.19404 0 640800 -376.19429 -376.19429 -4.7072466 -11.351629 1.4402921 -4.2104034 -376.19429 0 640900 -376.19433 -376.19433 0.027605949 0.0039415042 0.21899554 -0.14011919 -376.19433 0 641000 -376.19433 -376.19433 0.046867796 0.010913557 0.11690394 0.012785889 -376.19433 0 641100 -376.19433 -376.19433 0.042674102 0.054759338 0.041024056 0.032238913 -376.19433 0 641192 -376.19433 -376.19433 -3.4209314e-05 -0.00010191834 2.8925651e-05 -2.9635257e-05 -376.19433 0 Loop time of 1.00229 on 1 procs for 771 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 = -375.88113277 -376.194333915 -376.194333915 Force two-norm initial, final = 4.84541 9.18807e-07 Force max component initial, final = 4.42034 2.15653e-07 Final line search alpha, max atom move = 1 2.15653e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86067 | 0.86067 | 0.86067 | 0.0 | 85.87 Neigh | 0.050131 | 0.050131 | 0.050131 | 0.0 | 5.00 Comm | 0.021137 | 0.021137 | 0.021137 | 0.0 | 2.11 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.09 Other | | 0.06929 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17692 ave 17692 max 17692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17692 Ave neighs/atom = 152.517 Neighbor list builds = 90 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641192 -375.91319 -375.91319 938.22463 -272.84792 130.50029 2957.0215 -375.91319 0 641200 -376.04048 -376.04048 1372.2137 2209.7132 1336.6326 570.29524 -376.04048 0 641300 -376.07515 -376.07515 3.3154708 28.006258 3.6632691 -21.723115 -376.07515 0 641400 -376.07559 -376.07559 -1.13304 -1.6010936 -1.7902193 -0.0078071143 -376.07559 0 641500 -376.07561 -376.07561 -0.10382785 -0.067897041 -0.083281782 -0.16030474 -376.07561 0 641600 -376.07561 -376.07561 -0.0049792153 -0.026790884 0.10314617 -0.09129293 -376.07561 0 641700 -376.07561 -376.07561 0.0001211584 -0.0063038159 0.0033925979 0.0032746932 -376.07561 0 641800 -376.07561 -376.07561 0.0011671793 0.00018355183 0.0014952992 0.0018226868 -376.07561 0 641900 -376.07561 -376.07561 2.2535262e-05 0.00030904456 -0.00022989365 -1.154512e-05 -376.07561 0 642000 -376.07561 -376.07561 -4.9323138e-08 -5.2149976e-08 -3.2015833e-08 -6.3803605e-08 -376.07561 0 642029 -376.07561 -376.07561 7.4100994e-09 4.5826702e-09 2.2269337e-09 1.5420694e-08 -376.07561 0 Loop time of 1 on 1 procs for 837 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 = -375.913190101 -376.075606013 -376.075606013 Force two-norm initial, final = 4.16845 2.7604e-11 Force max component initial, final = 3.83568 1.99709e-11 Final line search alpha, max atom move = 1 1.99709e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90139 | 0.90139 | 0.90139 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024676 | 0.024676 | 0.024676 | 0.0 | 2.47 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0037122 | 0.0037122 | 0.0037122 | 0.0 | 0.37 Other | | 0.07005 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17584 ave 17584 max 17584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17584 Ave neighs/atom = 151.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642029 -375.83768 -375.83768 835.89038 -234.14146 275.02459 2466.788 -375.83768 0 642100 -375.9622 -375.9622 -7.4289407 0.79979866 -6.3203184 -16.766302 -375.9622 0 642200 -375.96257 -375.96257 -10.282813 -3.125598 -11.588546 -16.134294 -375.96257 0 642300 -375.96258 -375.96258 0.75044764 0.43066377 1.9537294 -0.13305025 -375.96258 0 642400 -375.96258 -375.96258 0.11802012 -0.017712934 0.28733765 0.084435661 -375.96258 0 642500 -375.96258 -375.96258 0.032200547 0.031342369 0.046183565 0.019075706 -375.96258 0 642600 -375.96258 -375.96258 0.021437877 0.023600479 0.026044646 0.014668506 -375.96258 0 642700 -375.96258 -375.96258 0.0043466112 0.001506268 -0.00086989425 0.01240346 -375.96258 0 642800 -375.96258 -375.96258 -1.002379e-05 -5.2413301e-05 8.2584571e-05 -6.024264e-05 -375.96258 0 642877 -375.96258 -375.96258 2.7759639e-07 2.827556e-06 -9.1465584e-08 -1.9033013e-06 -375.96258 0 Loop time of 0.987951 on 1 procs for 848 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 = -375.837684938 -375.962581784 -375.962581784 Force two-norm initial, final = 3.53753 4.46676e-09 Force max component initial, final = 3.20508 3.67906e-09 Final line search alpha, max atom move = 1 3.67906e-09 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89391 | 0.89391 | 0.89391 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 1.89 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.10 Other | | 0.07418 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642877 -375.74548 -375.74548 756.99135 248.69468 257.28113 1764.9982 -375.74548 0 642900 -375.82877 -375.82877 71.589647 -16.036413 116.42565 114.37971 -375.82877 0 643000 -375.83496 -375.83496 12.489073 2.5710154 18.364337 16.531867 -375.83496 0 643100 -375.83504 -375.83504 -1.1310187 -3.7493277 -1.4780674 1.8343389 -375.83504 0 643200 -375.83504 -375.83504 -0.17942893 0.0018880492 -0.29489464 -0.24528019 -375.83504 0 643300 -375.83504 -375.83504 -0.017457025 0.074264549 -0.26293839 0.13630277 -375.83504 0 643400 -375.83504 -375.83504 5.7349176e-06 -0.0005257736 -0.0010697782 0.0016127565 -375.83504 0 643500 -375.83504 -375.83504 -4.116049e-05 -3.1377555e-05 -4.841305e-05 -4.3690864e-05 -375.83504 0 643598 -375.83504 -375.83504 -4.9967769e-07 -1.485225e-06 -4.03522e-07 3.8971391e-07 -375.83504 0 Loop time of 0.814935 on 1 procs for 721 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 = -375.745479621 -375.835035471 -375.835035471 Force two-norm initial, final = 2.62771 2.07565e-09 Force max component initial, final = 2.29566 1.93194e-09 Final line search alpha, max atom move = 1 1.93194e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74015 | 0.74015 | 0.74015 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015128 | 0.015128 | 0.015128 | 0.0 | 1.86 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.10 Other | | 0.05869 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643598 -375.56958 -375.56958 512.31572 537.36345 38.147025 961.43668 -375.56958 0 643600 -375.57255 -375.57255 -26.850359 -126.84521 650.04885 -603.75471 -375.57255 0 643700 -375.64813 -375.64813 10.866857 7.4186247 11.389892 13.792055 -375.64813 0 643800 -375.64816 -375.64816 -0.14933209 -0.056254793 -0.2711212 -0.12062027 -375.64816 0 643900 -375.64816 -375.64816 -0.0070840096 -0.12247527 0.098562514 0.0026607227 -375.64816 0 644000 -375.64816 -375.64816 -0.0068624017 -0.0075628117 0.001312236 -0.014336629 -375.64816 0 644046 -375.64816 -375.64816 0.00035426632 -0.00062749705 0.0010258301 0.0006644659 -375.64816 0 Loop time of 0.504271 on 1 procs for 448 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.569583634 -375.648157861 -375.648157861 Force two-norm initial, final = 1.71238 1.91436e-06 Force max component initial, final = 1.252 1.33734e-06 Final line search alpha, max atom move = 1 1.33734e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46004 | 0.46004 | 0.46004 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093439 | 0.0093439 | 0.0093439 | 0.0 | 1.85 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.10 Other | | 0.03427 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644046 -375.29594 -375.29594 405.91027 972.24248 57.904116 187.58421 -375.29594 0 644100 -375.42249 -375.42249 -7.4257742 -16.47455 -7.3628541 1.5600811 -375.42249 0 644200 -375.424 -375.424 -10.197882 -20.476508 -10.234054 0.11691702 -375.424 0 644300 -375.42409 -375.42409 -0.64314483 -1.1608863 0.038139372 -0.80668753 -375.42409 0 644400 -375.42411 -375.42411 -0.14379416 -0.11492657 -0.17507235 -0.14138355 -375.42411 0 644500 -375.42411 -375.42411 0.0027733777 0.0023187547 0.0035020643 0.0024993142 -375.42411 0 644597 -375.42411 -375.42411 -2.4316824e-06 -2.2957504e-05 0.00012093695 -0.00010527449 -375.42411 0 Loop time of 0.618984 on 1 procs for 551 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 = -375.295939215 -375.42410503 -375.42410503 Force two-norm initial, final = 1.58329 2.32421e-07 Force max component initial, final = 1.26737 1.57645e-07 Final line search alpha, max atom move = 1 1.57645e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56279 | 0.56279 | 0.56279 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011685 | 0.011685 | 0.011685 | 0.0 | 1.89 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.10 Other | | 0.04382 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17576 ave 17576 max 17576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17576 Ave neighs/atom = 151.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644597 -375.12323 -375.12323 460.67103 1269.4133 168.47707 -55.877258 -375.12323 0 644600 -375.15256 -375.15256 3352.508 4072.2843 2562.7078 3422.5317 -375.15256 0 644700 -375.29396 -375.29396 -3.6483292 4.2778015 -8.7493264 -6.4734626 -375.29396 0 644800 -375.29413 -375.29413 -55.527823 -45.40154 -81.430995 -39.750934 -375.29413 0 644900 -375.29419 -375.29419 0.55653192 -0.74650653 0.96109537 1.4550069 -375.29419 0 645000 -375.29419 -375.29419 0.031324447 0.03568002 0.14419735 -0.085904026 -375.29419 0 645100 -375.29419 -375.29419 0.00095282523 0.00066039811 0.0042853723 -0.0020872947 -375.29419 0 645200 -375.29419 -375.29419 9.4398347e-06 4.2955235e-06 9.7611254e-06 1.4262855e-05 -375.29419 0 645271 -375.29419 -375.29419 -3.3946078e-06 -6.3296209e-06 -3.1204789e-06 -7.3372364e-07 -375.29419 0 Loop time of 0.804781 on 1 procs for 674 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 = -375.123233797 -375.294185744 -375.294185744 Force two-norm initial, final = 2.03335 9.51981e-09 Force max component initial, final = 1.65486 8.24997e-09 Final line search alpha, max atom move = 1 8.24997e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73535 | 0.73535 | 0.73535 | 0.0 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 1.84 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.10 Other | | 0.05366 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17590 ave 17590 max 17590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17590 Ave neighs/atom = 151.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645271 -375.08597 -375.08597 -107.23402 680.30867 -20.821414 -981.18931 -375.08597 0 645300 -375.22536 -375.22536 -226.17887 2.8121381 -121.88298 -559.46576 -375.22536 0 645400 -375.2302 -375.2302 -3.6911621 5.2642697 -6.3625398 -9.9752162 -375.2302 0 645500 -375.23052 -375.23052 -5.0910794 -0.86752975 -9.2791013 -5.1266071 -375.23052 0 645600 -375.23056 -375.23056 2.2792506 5.3884743 -1.0517786 2.5010561 -375.23056 0 645700 -375.23056 -375.23056 -0.20334603 -0.48476224 0.14972864 -0.27500449 -375.23056 0 645800 -375.23056 -375.23056 -0.35251455 -0.55979933 0.097024073 -0.59476841 -375.23056 0 645900 -375.23056 -375.23056 -0.24205996 -0.21155331 -0.15669979 -0.35792677 -375.23056 0 646000 -375.23056 -375.23056 -0.046625322 -0.02952433 -0.32379844 0.21344681 -375.23056 0 646037 -375.23056 -375.23056 0.009156427 0.0095816638 0.0040950595 0.013792558 -375.23056 0 Loop time of 0.881214 on 1 procs for 766 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 = -375.0859691 -375.230558624 -375.230558624 Force two-norm initial, final = 2.03415 3.27965e-05 Force max component initial, final = 1.2795 1.8001e-05 Final line search alpha, max atom move = 1 1.8001e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80015 | 0.80015 | 0.80015 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016431 | 0.016431 | 0.016431 | 0.0 | 1.86 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.10 Other | | 0.06358 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17592 ave 17592 max 17592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17592 Ave neighs/atom = 151.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646037 -375.12492 -375.12492 -63.106863 1055.9858 110.69849 -1356.0048 -375.12492 0 646100 -375.26736 -375.26736 6.7348502 -40.203015 155.16939 -94.761824 -375.26736 0 646200 -375.27021 -375.27021 1.4910993 2.1467835 -4.0928166 6.419331 -375.27021 0 646300 -375.27025 -375.27025 -0.14681919 1.4387034 1.0470442 -2.9262052 -375.27025 0 646400 -375.27025 -375.27025 0.038935876 0.28120341 -0.16147124 -0.0029245381 -375.27025 0 646500 -375.27025 -375.27025 0.030459228 0.037938309 0.034607613 0.018831761 -375.27025 0 646600 -375.27025 -375.27025 0.00016917264 0.00072328197 -0.00085363987 0.00063787581 -375.27025 0 646700 -375.27025 -375.27025 1.1465229e-05 2.9817492e-05 -8.4651707e-05 8.9229904e-05 -375.27025 0 646800 -375.27025 -375.27025 -1.2338515e-08 4.8980304e-09 -7.276882e-08 3.0855245e-08 -375.27025 0 646860 -375.27025 -375.27025 -1.8175849e-08 5.707633e-09 -3.0241786e-08 -2.9993393e-08 -375.27025 0 Loop time of 0.955132 on 1 procs for 823 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 = -375.124920909 -375.27024899 -375.27024899 Force two-norm initial, final = 2.68732 5.69922e-11 Force max component initial, final = 1.76565 3.93132e-11 Final line search alpha, max atom move = 1 3.93132e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8701 | 0.8701 | 0.8701 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018257 | 0.018257 | 0.018257 | 0.0 | 1.91 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.11 Other | | 0.06554 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17578 ave 17578 max 17578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17578 Ave neighs/atom = 151.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646860 -375.21502 -375.21502 -556.31484 240.45504 131.84691 -2041.2465 -375.21502 0 646900 -375.36919 -375.36919 90.970663 139.85569 134.67245 -1.616152 -375.36919 0 647000 -375.37848 -375.37848 -36.459393 -0.64241585 -56.390698 -52.345065 -375.37848 0 647100 -375.38043 -375.38043 -7.6750218 0.69609878 -19.120614 -4.6005499 -375.38043 0 647200 -375.38045 -375.38045 -0.03341311 -0.10911338 0.0024317647 0.0064422863 -375.38045 0 647300 -375.38045 -375.38045 -0.093898625 -0.13410825 -0.087121156 -0.060466466 -375.38045 0 647400 -375.38045 -375.38045 -0.0017107213 0.0037863582 -0.0036370607 -0.0052814613 -375.38045 0 647440 -375.38045 -375.38045 -0.00043899049 -0.00046444781 -0.00056820635 -0.00028431732 -375.38045 0 Loop time of 0.691377 on 1 procs for 580 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 = -375.215024683 -375.380445521 -375.380445521 Force two-norm initial, final = 3.1114 1.22407e-06 Force max component initial, final = 2.65474 7.35838e-07 Final line search alpha, max atom move = 1 7.35838e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60854 | 0.60854 | 0.60854 | 0.0 | 88.02 Neigh | 0.021482 | 0.021482 | 0.021482 | 0.0 | 3.11 Comm | 0.013696 | 0.013696 | 0.013696 | 0.0 | 1.98 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.12 Other | | 0.04674 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647440 -375.31126 -375.31126 -547.65168 310.75346 -41.382915 -1912.3256 -375.31126 0 647500 -375.52424 -375.52424 -81.700584 -91.641793 -145.09594 -8.3640216 -375.52424 0 647600 -375.53127 -375.53127 30.115296 29.68316 6.0294725 54.633256 -375.53127 0 647700 -375.53152 -375.53152 14.446037 -1.337619 45.205607 -0.52987788 -375.53152 0 647800 -375.53157 -375.53157 -0.48611412 -0.82456277 0.33036566 -0.96414525 -375.53157 0 647900 -375.53157 -375.53157 -0.19806382 -0.50848874 -0.24056174 0.15485902 -375.53157 0 648000 -375.53157 -375.53157 -0.090320051 -0.035592005 -0.067329658 -0.16803849 -375.53157 0 648100 -375.53157 -375.53157 -0.17715667 -0.12637834 -0.23786117 -0.1672305 -375.53157 0 648200 -375.53157 -375.53157 -0.055170077 -0.043470753 -0.056541317 -0.065498162 -375.53157 0 648300 -375.53157 -375.53157 0.00062893919 0.0014698097 0.00076106202 -0.00034405412 -375.53157 0 648400 -375.53157 -375.53157 -5.2083561e-06 -3.6635437e-06 -6.5845675e-06 -5.376957e-06 -375.53157 0 648482 -375.53157 -375.53157 -5.7131258e-08 7.4766082e-08 -1.7940401e-07 -6.6755847e-08 -375.53157 0 Loop time of 1.19692 on 1 procs for 1042 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 = -375.311257097 -375.531569836 -375.531569836 Force two-norm initial, final = 3.04358 2.90963e-10 Force max component initial, final = 2.47918 2.31839e-10 Final line search alpha, max atom move = 1 2.31839e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0861 | 1.0861 | 1.0861 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027207 | 0.027207 | 0.027207 | 0.0 | 2.27 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.10 Other | | 0.08212 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17660 ave 17660 max 17660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17660 Ave neighs/atom = 152.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648482 -375.50299 -375.50299 84.09613 1048.8037 -6.8404526 -789.67481 -375.50299 0 648500 -375.70143 -375.70143 -83.572507 -31.342278 -180.73521 -38.640036 -375.70143 0 648600 -375.71308 -375.71308 -66.048032 -40.705598 -39.787542 -117.65095 -375.71308 0 648700 -375.71371 -375.71371 -5.1954293 -3.6485169 -5.8394682 -6.0983029 -375.71371 0 648800 -375.71375 -375.71375 -3.0608721 -1.4992309 -1.1005465 -6.5828389 -375.71375 0 648900 -375.71375 -375.71375 0.014482067 0.013072518 0.016488531 0.013885152 -375.71375 0 649000 -375.71375 -375.71375 -0.00020240249 -0.00060980185 -0.00020344124 0.00020603564 -375.71375 0 649100 -375.71375 -375.71375 -4.4025645e-09 1.4027364e-08 -2.6361647e-08 -8.7341124e-10 -375.71375 0 649174 -375.71375 -375.71375 4.9173038e-10 2.3568899e-09 -1.0211697e-09 1.3947098e-10 -375.71375 0 Loop time of 0.822654 on 1 procs for 692 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 = -375.502987064 -375.713752845 -375.713752845 Force two-norm initial, final = 2.45365 7.5583e-12 Force max component initial, final = 1.35655 3.53863e-12 Final line search alpha, max atom move = 1 3.53863e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75126 | 0.75126 | 0.75126 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01554 | 0.01554 | 0.01554 | 0.0 | 1.89 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.10 Other | | 0.0549 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649174 -375.66332 -375.66332 -120.61477 573.81905 -333.47944 -602.1839 -375.66332 0 649200 -375.88479 -375.88479 102.71033 -258.9235 121.53238 445.5221 -375.88479 0 649300 -375.89797 -375.89797 29.446899 105.61214 -113.94488 96.673442 -375.89797 0 649400 -375.89942 -375.89942 60.502491 6.2037917 82.664281 92.639402 -375.89942 0 649500 -375.8997 -375.8997 -1.0865048 -0.77232554 0.70719319 -3.194382 -375.8997 0 649600 -375.89972 -375.89972 -1.8673955 -0.084905547 -4.9747752 -0.54250565 -375.89972 0 649700 -375.89972 -375.89972 -0.45823629 -0.63686586 -1.0355368 0.2976938 -375.89972 0 649800 -375.89972 -375.89972 -0.66070116 -1.2279942 -0.3819158 -0.37219345 -375.89972 0 649900 -375.89972 -375.89972 -0.11427374 -0.28346706 0.13731413 -0.19666829 -375.89972 0 650000 -375.89972 -375.89972 0.05963431 -0.061994547 0.081695644 0.15920183 -375.89972 0 650100 -375.89972 -375.89972 0.018546676 -0.0068727231 -0.0087661444 0.071278896 -375.89972 0 650200 -375.89972 -375.89972 0.0013988734 0.0029490302 -0.0017095711 0.002957161 -375.89972 0 650300 -375.89972 -375.89972 4.8687796e-06 0.00025727306 -2.9537429e-05 -0.00021312929 -375.89972 0 650350 -375.89972 -375.89972 7.3875774e-05 6.230376e-05 9.0377626e-05 6.8945937e-05 -375.89972 0 Loop time of 1.38952 on 1 procs for 1176 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 = -375.663316642 -375.899721403 -375.899721403 Force two-norm initial, final = 2.16556 1.68019e-07 Force max component initial, final = 0.778469 1.16853e-07 Final line search alpha, max atom move = 1 1.16853e-07 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2634 | 1.2634 | 1.2634 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025547 | 0.025547 | 0.025547 | 0.0 | 1.84 Output | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.05 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.10 Other | | 0.09834 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650350 -375.893 -375.893 9.8593883 -93.342271 -335.58156 458.50199 -375.893 0 650400 -376.11161 -376.11161 18.321953 -12.26793 16.344133 50.889656 -376.11161 0 650500 -376.11638 -376.11638 6.8822706 58.459642 -99.857157 62.044326 -376.11638 0 650600 -376.11723 -376.11723 3.5390983 -2.1140982 8.4823941 4.2489989 -376.11723 0 650700 -376.11724 -376.11724 1.8621688 0.92143885 3.6084288 1.0566387 -376.11724 0 650800 -376.11724 -376.11724 0.03980769 0.03498067 0.037469112 0.046973288 -376.11724 0 650839 -376.11724 -376.11724 0.0018044086 0.0047440544 -0.0013006349 0.0019698063 -376.11724 0 Loop time of 0.585402 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.892998503 -376.117242279 -376.117242279 Force two-norm initial, final = 1.91343 1.05025e-05 Force max component initial, final = 0.592505 6.14457e-06 Final line search alpha, max atom move = 1 6.14457e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53345 | 0.53345 | 0.53345 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 1.86 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.04038 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17700 ave 17700 max 17700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17700 Ave neighs/atom = 152.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650839 -376.11474 -376.11474 -177.75703 -852.46527 -310.88088 630.07504 -376.11474 0 650900 -376.31608 -376.31608 8.2913621 -107.04791 62.896239 69.025755 -376.31608 0 651000 -376.31807 -376.31807 -7.5565675 -9.8362508 -2.8460554 -9.9873964 -376.31807 0 651100 -376.31827 -376.31827 5.7925156 8.7575939 4.8246641 3.7952889 -376.31827 0 651200 -376.31828 -376.31828 0.29546798 0.96341965 -2.3814282 2.3044125 -376.31828 0 651300 -376.31828 -376.31828 -0.0022014104 -0.0037583388 -0.0055028917 0.0026569995 -376.31828 0 651360 -376.31828 -376.31828 -0.00056417073 -0.00071533284 -0.00078024688 -0.00019693247 -376.31828 0 Loop time of 0.614788 on 1 procs for 521 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 = -376.114744988 -376.318279163 -376.318279163 Force two-norm initial, final = 2.12842 1.59578e-06 Force max component initial, final = 1.10169 1.00851e-06 Final line search alpha, max atom move = 1 1.00851e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56055 | 0.56055 | 0.56055 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011495 | 0.011495 | 0.011495 | 0.0 | 1.87 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.09 Other | | 0.04205 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651360 -376.28629 -376.28629 106.06095 -764.88956 -191.39514 1274.4675 -376.28629 0 651400 -376.43563 -376.43563 29.931694 301.7173 -122.99238 -88.929837 -376.43563 0 651500 -376.43924 -376.43924 -18.022316 -48.381355 -4.5933123 -1.0922815 -376.43924 0 651600 -376.43939 -376.43939 -1.279006 -1.8677562 -1.2280904 -0.74117141 -376.43939 0 651700 -376.43939 -376.43939 1.3095613 0.3948187 1.7594833 1.7743819 -376.43939 0 651800 -376.4394 -376.4394 -0.044280077 -0.01959491 -0.049058173 -0.064187147 -376.4394 0 651900 -376.4394 -376.4394 0.00058419755 0.00018539178 0.0026560007 -0.0010887998 -376.4394 0 652000 -376.4394 -376.4394 0.0001432144 0.00013934136 0.00014361963 0.0001466822 -376.4394 0 652034 -376.4394 -376.4394 -0.00015903713 -0.00045741955 9.626339e-06 -2.9318178e-05 -376.4394 0 Loop time of 0.810465 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.286291067 -376.439395123 -376.439395123 Force two-norm initial, final = 2.3362 6.17643e-07 Force max component initial, final = 1.64643 5.91992e-07 Final line search alpha, max atom move = 1 5.91992e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7393 | 0.7393 | 0.7393 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015006 | 0.015006 | 0.015006 | 0.0 | 1.85 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.10 Other | | 0.05522 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652034 -376.35399 -376.35399 56.321402 -1174.0437 -180.45219 1523.4601 -376.35399 0 652100 -376.47905 -376.47905 54.364106 -16.258601 87.358105 91.992815 -376.47905 0 652200 -376.48109 -376.48109 95.844784 125.09198 47.262419 115.17995 -376.48109 0 652300 -376.48122 -376.48122 -20.767475 -23.610472 -22.396583 -16.295369 -376.48122 0 652400 -376.48124 -376.48124 -0.88496047 -0.97419361 -0.85800389 -0.82268392 -376.48124 0 652500 -376.48124 -376.48124 0.0094618186 0.0084550719 0.015864537 0.0040658469 -376.48124 0 652576 -376.48124 -376.48124 0.0039902521 0.0005596707 0.0063904629 0.0050206228 -376.48124 0 Loop time of 0.631958 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.353990054 -376.481237762 -376.481237762 Force two-norm initial, final = 2.69981 1.11649e-05 Force max component initial, final = 1.96859 8.25396e-06 Final line search alpha, max atom move = 1 8.25396e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57294 | 0.57294 | 0.57294 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012734 | 0.012734 | 0.012734 | 0.0 | 2.02 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.10 Other | | 0.04558 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17688 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 152.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652576 -376.44557 -376.44557 144.3913 -1038.3485 62.740897 1408.7815 -376.44557 0 652600 -376.51361 -376.51361 496.5845 436.22758 245.98963 807.53628 -376.51361 0 652700 -376.52471 -376.52471 35.387349 127.61236 0.82010234 -22.270412 -376.52471 0 652800 -376.52536 -376.52536 3.4749763 1.3685436 3.0555524 6.0008328 -376.52536 0 652900 -376.52536 -376.52536 0.033761162 -0.0058113394 -0.088947458 0.19604228 -376.52536 0 653000 -376.52536 -376.52536 0.0030549756 0.0036658702 0.0035260295 0.0019730272 -376.52536 0 653095 -376.52536 -376.52536 -2.8739797e-06 -2.3742647e-06 -1.9485159e-06 -4.2991584e-06 -376.52536 0 Loop time of 0.609604 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.445568937 -376.525358254 -376.525358254 Force two-norm initial, final = 2.40294 1.57827e-08 Force max component initial, final = 1.81957 6.32547e-09 Final line search alpha, max atom move = 1 6.32547e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55486 | 0.55486 | 0.55486 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011554 | 0.011554 | 0.011554 | 0.0 | 1.90 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.11 Other | | 0.04242 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653095 -376.50961 -376.50961 -285.55011 -1084.5849 -47.895448 275.83006 -376.50961 0 653100 -376.5404 -376.5404 -261.83364 365.38794 -475.19069 -675.69816 -376.5404 0 653200 -376.56284 -376.56284 -8.8143514 -11.315282 3.5980024 -18.725775 -376.56284 0 653300 -376.56309 -376.56309 -0.54870605 2.0844483 -3.2200555 -0.51051096 -376.56309 0 653400 -376.5631 -376.5631 -0.056341006 0.0019296392 -0.47800125 0.30704859 -376.5631 0 653500 -376.5631 -376.5631 -0.079244442 -0.037756357 -0.047539726 -0.15243724 -376.5631 0 653600 -376.5631 -376.5631 0.00026054316 0.00013709276 0.0005524194 9.2117337e-05 -376.5631 0 653700 -376.5631 -376.5631 4.1931665e-07 1.4798314e-06 -1.5361127e-06 1.3142312e-06 -376.5631 0 653749 -376.5631 -376.5631 -1.9019309e-09 -1.261206e-09 7.5932477e-09 -1.2037834e-08 -376.5631 0 Loop time of 0.786892 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.509613893 -376.563098493 -376.563098493 Force two-norm initial, final = 1.66253 1.43167e-10 Force max component initial, final = 1.39956 3.73908e-11 Final line search alpha, max atom move = 1 3.73908e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71726 | 0.71726 | 0.71726 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014744 | 0.014744 | 0.014744 | 0.0 | 1.87 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.10 Other | | 0.05395 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653749 -376.6104 -376.6104 -42.081338 -14.864103 -34.8883 -76.49161 -376.6104 0 653800 -376.64597 -376.64597 -16.995665 -33.670025 -10.539601 -6.7773702 -376.64597 0 653900 -376.6462 -376.6462 -11.584484 -14.074267 1.8045826 -22.483769 -376.6462 0 654000 -376.64622 -376.64622 -0.48552444 1.8823178 -1.2254676 -2.1134235 -376.64622 0 654100 -376.64622 -376.64622 0.40241754 0.27566382 0.48509313 0.44649566 -376.64622 0 654200 -376.64622 -376.64622 -0.0065458528 -0.0041780519 -0.10383887 0.088379359 -376.64622 0 654300 -376.64622 -376.64622 0.020928644 0.03584824 0.042289208 -0.015351515 -376.64622 0 654400 -376.64622 -376.64622 -0.0016116534 -0.011340812 0.0069463518 -0.00044049986 -376.64622 0 Loop time of 0.772628 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.610402306 -376.646223568 -376.646223568 Force two-norm initial, final = 0.837608 1.79897e-05 Force max component initial, final = 0.341475 1.46123e-05 Final line search alpha, max atom move = 1 1.46123e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70334 | 0.70334 | 0.70334 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014542 | 0.014542 | 0.014542 | 0.0 | 1.88 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.10 Other | | 0.05388 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654400 -376.72538 -376.72538 -139.25139 797.74309 -181.46271 -1034.0346 -376.72538 0 654500 -376.76601 -376.76601 3.9226718 5.2058211 17.871664 -11.30947 -376.76601 0 654600 -376.76603 -376.76603 0.29108483 0.84921988 -0.24724359 0.2712782 -376.76603 0 654700 -376.76603 -376.76603 -0.0534364 0.036574903 -0.11721687 -0.079667235 -376.76603 0 654800 -376.76603 -376.76603 0.0013131414 0.014511649 -0.0042950631 -0.0062771617 -376.76603 0 654900 -376.76603 -376.76603 1.0209464e-05 -5.6907069e-06 1.5102027e-05 2.1217072e-05 -376.76603 0 655000 -376.76603 -376.76603 1.3973254e-08 3.9190589e-09 1.9902777e-08 1.8097927e-08 -376.76603 0 655077 -376.76603 -376.76603 1.4658162e-09 1.5318442e-09 -1.2872716e-09 4.152876e-09 -376.76603 0 Loop time of 0.790512 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.725383204 -376.766026007 -376.766026007 Force two-norm initial, final = 1.87759 6.45479e-12 Force max component initial, final = 1.33166 5.3579e-12 Final line search alpha, max atom move = 1 5.3579e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71947 | 0.71947 | 0.71947 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 1.88 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.10 Other | | 0.05526 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655077 -376.71206 -376.71206 515.2671 223.68994 388.24842 933.86293 -376.71206 0 655100 -376.74497 -376.74497 35.626721 44.707955 -31.82372 93.995928 -376.74497 0 655200 -376.75096 -376.75096 -34.770306 31.410339 -75.142091 -60.579166 -376.75096 0 655300 -376.75122 -376.75122 13.875451 2.7800029 3.4185913 35.427759 -376.75122 0 655400 -376.75123 -376.75123 -0.23622129 -0.036374211 -0.46652526 -0.20576438 -376.75123 0 655500 -376.75123 -376.75123 5.3881749e-05 0.042765567 -0.045555121 0.0029511987 -376.75123 0 655600 -376.75123 -376.75123 -5.3353313e-05 -0.00050253299 -4.5743114e-05 0.00038821617 -376.75123 0 655700 -376.75123 -376.75123 -2.0198864e-06 8.0313225e-06 -2.685408e-06 -1.1405574e-05 -376.75123 0 655800 -376.75123 -376.75123 -2.4401874e-08 -3.99373e-09 -3.0249342e-08 -3.8962549e-08 -376.75123 0 655862 -376.75123 -376.75123 -1.6946819e-08 -1.4530429e-08 -2.5815017e-08 -1.0495012e-08 -376.75123 0 Loop time of 0.93458 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.712059321 -376.751229536 -376.751229536 Force two-norm initial, final = 1.50171 4.48048e-11 Force max component initial, final = 1.20195 3.32769e-11 Final line search alpha, max atom move = 1 3.32769e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84382 | 0.84382 | 0.84382 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017691 | 0.017691 | 0.017691 | 0.0 | 1.89 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.10 Other | | 0.07198 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 153.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655862 -376.74277 -376.74277 -200.94388 867.0902 -155.16826 -1314.7536 -376.74277 0 655900 -376.79675 -376.79675 -29.627159 27.633478 -114.61605 -1.8989066 -376.79675 0 656000 -376.79832 -376.79832 -2.6896737 -1.2565688 -2.8057755 -4.0066767 -376.79832 0 656100 -376.79834 -376.79834 0.7408123 0.17732968 1.1405671 0.90454013 -376.79834 0 656200 -376.79834 -376.79834 0.0014101023 -0.0029212401 -0.0024369715 0.0095885184 -376.79834 0 656300 -376.79834 -376.79834 -0.0002579504 -0.00031851171 -0.00027596567 -0.00017937382 -376.79834 0 656400 -376.79834 -376.79834 -4.5741409e-08 -1.5987763e-07 2.9120948e-07 -2.6855608e-07 -376.79834 0 656500 -376.79834 -376.79834 -7.6891459e-10 -2.2907346e-09 -1.057142e-09 1.0411328e-09 -376.79834 0 656571 -376.79834 -376.79834 -2.9411141e-11 -7.6923599e-10 5.79992e-10 1.0101057e-10 -376.79834 0 Loop time of 0.838303 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.742771851 -376.798335703 -376.798335703 Force two-norm initial, final = 2.17396 2.08446e-12 Force max component initial, final = 1.69472 9.88089e-13 Final line search alpha, max atom move = 1 9.88089e-13 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76164 | 0.76164 | 0.76164 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015794 | 0.015794 | 0.015794 | 0.0 | 1.88 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.10 Other | | 0.05988 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17770 ave 17770 max 17770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17770 Ave neighs/atom = 153.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656571 -376.6412 -376.6412 494.20406 2203.8663 314.34209 -1035.5963 -376.6412 0 656600 -376.78044 -376.78044 -144.35903 -155.71959 298.44582 -575.80332 -376.78044 0 656700 -376.80876 -376.80876 13.405367 78.522402 -20.192171 -18.11413 -376.80876 0 656800 -376.81402 -376.81402 6.8278709 25.894239 -5.3749867 -0.035640027 -376.81402 0 656900 -376.81441 -376.81441 -0.20640799 8.6030193 -7.3072386 -1.9150046 -376.81441 0 657000 -376.81443 -376.81443 -0.6718848 1.8605064 -3.4134859 -0.46267488 -376.81443 0 657100 -376.81443 -376.81443 0.10972144 -0.049724083 0.44950934 -0.070620936 -376.81443 0 657200 -376.81443 -376.81443 -0.093697435 -0.20664068 -0.040838227 -0.033613403 -376.81443 0 657277 -376.81443 -376.81443 0.0047450494 0.0046061224 0.005415099 0.0042139269 -376.81443 0 Loop time of 0.891373 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.641199058 -376.814426613 -376.814426613 Force two-norm initial, final = 3.29071 2.04035e-05 Force max component initial, final = 2.83894 8.16083e-06 Final line search alpha, max atom move = 1 8.16083e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7711 | 0.7711 | 0.7711 | 0.0 | 86.51 Neigh | 0.043336 | 0.043336 | 0.043336 | 0.0 | 4.86 Comm | 0.01815 | 0.01815 | 0.01815 | 0.0 | 2.04 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.09 Other | | 0.0578 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17774 ave 17774 max 17774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17774 Ave neighs/atom = 153.224 Neighbor list builds = 82 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657277 -376.50477 -376.50477 923.06445 2941.681 396.3943 -568.88196 -376.50477 0 657300 -376.72237 -376.72237 -154.90219 -108.99843 -254.56072 -101.14742 -376.72237 0 657400 -376.75699 -376.75699 154.55257 174.97048 0.082149923 288.60509 -376.75699 0 657500 -376.75852 -376.75852 -27.731031 -18.948892 -55.607862 -8.6363399 -376.75852 0 657600 -376.82665 -376.82665 -23.04895 -21.789256 -46.476088 -0.88150629 -376.82665 0 657700 -376.83387 -376.83387 -3.6968908 -18.905567 11.294693 -3.4797979 -376.83387 0 657800 -376.83406 -376.83406 2.2515848 0.38927975 4.483755 1.8817195 -376.83406 0 657900 -376.83406 -376.83406 -0.23637439 -0.46876577 0.00046759546 -0.240825 -376.83406 0 658000 -376.83406 -376.83406 -0.0011022491 -0.0013322125 -0.0012915473 -0.00068298742 -376.83406 0 658100 -376.83406 -376.83406 -0.00017930334 -0.00053670689 0.0012201787 -0.0012213818 -376.83406 0 658200 -376.83406 -376.83406 -2.0179876e-06 -1.655851e-06 1.0267659e-05 -1.466577e-05 -376.83406 0 658300 -376.83406 -376.83406 -1.0326348e-06 -2.9222606e-06 2.1719653e-06 -2.3476091e-06 -376.83406 0 658400 -376.83406 -376.83406 -1.7505101e-08 -5.4914163e-08 -8.9747868e-09 1.1373647e-08 -376.83406 0 658500 -376.83406 -376.83406 1.0448201e-08 8.0483687e-09 -3.8801302e-10 2.3684247e-08 -376.83406 0 658526 -376.83406 -376.83406 -1.1128301e-08 -5.1622666e-09 -1.6704789e-08 -1.1517847e-08 -376.83406 0 Loop time of 1.54583 on 1 procs for 1249 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.504767501 -376.834063338 -376.834063338 Force two-norm initial, final = 4.08732 2.7838e-11 Force max component initial, final = 3.78226 2.147e-11 Final line search alpha, max atom move = 1 2.147e-11 Iterations, force evaluations = 1249 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3451 | 1.3451 | 1.3451 | 0.0 | 87.02 Neigh | 0.057081 | 0.057081 | 0.057081 | 0.0 | 3.69 Comm | 0.035349 | 0.035349 | 0.035349 | 0.0 | 2.29 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02 Modify | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.10 Other | | 0.1064 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17894 ave 17894 max 17894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17894 Ave neighs/atom = 154.259 Neighbor list builds = 102 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658526 -376.35405 -376.35405 1376.7282 2757.0632 535.83331 837.2881 -376.35405 0 658600 -376.67194 -376.67194 -109.59216 -55.391341 -183.29719 -90.087935 -376.67194 0 658700 -376.67401 -376.67401 -0.65657589 1.2888603 0.059787304 -3.3183753 -376.67401 0 658800 -376.67418 -376.67418 -10.431232 -2.0065608 -21.660063 -7.6270715 -376.67418 0 658900 -376.67419 -376.67419 0.30792443 -0.06629677 1.1220736 -0.13200355 -376.67419 0 659000 -376.67419 -376.67419 0.0020666433 -0.0092643185 -0.034120031 0.049584279 -376.67419 0 659100 -376.67419 -376.67419 0.0013424203 -0.0039043241 0.004886197 0.0030453881 -376.67419 0 659121 -376.67419 -376.67419 0.00061484853 0.0025537233 -0.0012421218 0.0005329441 -376.67419 0 Loop time of 0.745882 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.35404911 -376.674189946 -376.674189946 Force two-norm initial, final = 4.09932 3.80994e-06 Force max component initial, final = 3.54069 3.28177e-06 Final line search alpha, max atom move = 1 3.28177e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64492 | 0.64492 | 0.64492 | 0.0 | 86.46 Neigh | 0.033849 | 0.033849 | 0.033849 | 0.0 | 4.54 Comm | 0.014776 | 0.014776 | 0.014776 | 0.0 | 1.98 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.09 Other | | 0.05152 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17990 ave 17990 max 17990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17990 Ave neighs/atom = 155.086 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659121 -376.0648 -376.0648 1813.8399 1835.4997 777.91393 2828.1062 -376.0648 0 659200 -376.42311 -376.42311 -96.448891 -148.53149 -103.62013 -37.195062 -376.42311 0 659300 -376.43191 -376.43191 22.598155 29.60824 14.14149 24.044734 -376.43191 0 659400 -376.43325 -376.43325 -1.8220268 -1.4460253 -1.3474699 -2.6725853 -376.43325 0 659500 -376.43326 -376.43326 0.083544603 0.9635673 -1.2605638 0.54763031 -376.43326 0 659600 -376.43326 -376.43326 -0.038081587 -0.053240737 -0.03468605 -0.026317974 -376.43326 0 659658 -376.43326 -376.43326 0.00047520068 -0.0024020138 0.0006732758 0.00315434 -376.43326 0 Loop time of 0.662624 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.064795126 -376.433259793 -376.433259793 Force two-norm initial, final = 4.87159 5.25375e-06 Force max component initial, final = 3.63828 4.05741e-06 Final line search alpha, max atom move = 1 4.05741e-06 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60394 | 0.60394 | 0.60394 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011831 | 0.011831 | 0.011831 | 0.0 | 1.79 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.09 Other | | 0.04612 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17930 ave 17930 max 17930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17930 Ave neighs/atom = 154.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659658 -375.86183 -375.86183 1370.0397 236.8225 492.16663 3381.1298 -375.86183 0 659700 -376.20222 -376.20222 478.76941 -30.612379 290.41562 1176.505 -376.20222 0 659800 -376.25121 -376.25121 73.025881 97.971073 77.410394 43.696175 -376.25121 0 659900 -376.2559 -376.2559 16.624486 13.87244 31.419484 4.5815354 -376.2559 0 660000 -376.26126 -376.26126 9.4940878 22.867178 24.119006 -18.50392 -376.26126 0 660100 -376.26339 -376.26339 -10.868581 -8.3819907 -20.856948 -3.3668061 -376.26339 0 660200 -376.26509 -376.26509 13.944585 7.3991345 20.86049 13.574131 -376.26509 0 660300 -376.26514 -376.26514 -5.0891352 -4.4616239 -2.1273424 -8.6784394 -376.26514 0 660400 -376.26515 -376.26515 0.100709 0.46669362 -0.35159284 0.18702621 -376.26515 0 660500 -376.26515 -376.26515 0.02752637 0.097120521 0.070698847 -0.085240259 -376.26515 0 660517 -376.26515 -376.26515 -0.0058973765 -0.0030048662 0.00055135199 -0.015238615 -376.26515 0 Loop time of 1.03443 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.861827424 -376.265147306 -376.265147306 Force two-norm initial, final = 4.85305 3.59794e-05 Force max component initial, final = 4.36075 1.95376e-05 Final line search alpha, max atom move = 1 1.95376e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91926 | 0.91926 | 0.91926 | 0.0 | 88.87 Neigh | 0.017514 | 0.017514 | 0.017514 | 0.0 | 1.69 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 1.96 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.10 Other | | 0.07623 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660517 -375.9524 -375.9524 1005.7638 -299.78301 203.68855 3113.3859 -375.9524 0 660600 -376.15122 -376.15122 -1.0661811 11.865165 40.463363 -55.527071 -376.15122 0 660700 -376.15331 -376.15331 -42.404946 -7.4590706 -60.654188 -59.101578 -376.15331 0 660800 -376.1535 -376.1535 4.1120203 5.1054637 0.76959402 6.4610032 -376.1535 0 660900 -376.15353 -376.15353 -0.33174863 1.1916001 -0.04966153 -2.1371845 -376.15353 0 661000 -376.15353 -376.15353 -0.17825641 -0.082437164 -0.071232702 -0.38109935 -376.15353 0 661100 -376.15353 -376.15353 -0.16971139 -0.34054601 0.031818213 -0.20040639 -376.15353 0 661200 -376.15353 -376.15353 -0.098801952 -0.021682504 -0.044206667 -0.23051668 -376.15353 0 661300 -376.15353 -376.15353 -0.0061193068 -0.016831424 0.020839566 -0.022366063 -376.15353 0 661400 -376.15353 -376.15353 -0.0010922146 -0.00024078611 -0.0020813459 -0.00095451174 -376.15353 0 661500 -376.15353 -376.15353 -0.000267874 -0.00020768279 -0.00026402398 -0.00033191521 -376.15353 0 661563 -376.15353 -376.15353 7.5081345e-05 0.00011823864 8.7712732e-08 0.00010691768 -376.15353 0 Loop time of 1.25028 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.9523962 -376.153533797 -376.153533797 Force two-norm initial, final = 4.38955 2.14335e-07 Force max component initial, final = 4.0325 1.53826e-07 Final line search alpha, max atom move = 1 1.53826e-07 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1319 | 1.1319 | 1.1319 | 0.0 | 90.53 Neigh | 0.0021648 | 0.0021648 | 0.0021648 | 0.0 | 0.17 Comm | 0.023349 | 0.023349 | 0.023349 | 0.0 | 1.87 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.10 Other | | 0.09141 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2639 ave 2639 max 2639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661563 -375.88656 -375.88656 966.6687 -197.42452 230.94588 2866.4847 -375.88656 0 661600 -376.02931 -376.02931 126.20344 134.95973 56.967766 186.68284 -376.02931 0 661700 -376.03317 -376.03317 -3.5136853 -13.832142 4.7366447 -1.4455582 -376.03317 0 661800 -376.03329 -376.03329 1.6888609 2.6731921 2.2605396 0.13285083 -376.03329 0 661900 -376.03329 -376.03329 0.41884466 1.068869 -0.083412665 0.27107759 -376.03329 0 662000 -376.03329 -376.03329 -0.012462222 -0.0095036699 -0.018952463 -0.0089305326 -376.03329 0 662100 -376.03329 -376.03329 0.00049059014 0.00049823663 0.00013056161 0.00084297218 -376.03329 0 662179 -376.03329 -376.03329 -2.2228859e-05 -1.5692852e-05 -1.5257651e-05 -3.5736075e-05 -376.03329 0 Loop time of 0.735503 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.886561395 -376.033288249 -376.033288249 Force two-norm initial, final = 4.046 5.50049e-08 Force max component initial, final = 3.72024 4.6333e-08 Final line search alpha, max atom move = 1 4.6333e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67055 | 0.67055 | 0.67055 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013709 | 0.013709 | 0.013709 | 0.0 | 1.86 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.10 Other | | 0.05038 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17540 ave 17540 max 17540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17540 Ave neighs/atom = 151.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662179 -375.80505 -375.80505 815.0986 -133.97668 328.02959 2251.2429 -375.80505 0 662200 -375.91246 -375.91246 -44.617173 39.932927 30.078416 -203.86286 -375.91246 0 662300 -375.91858 -375.91858 2.788555 2.4228591 6.6285257 -0.68571972 -375.91858 0 662400 -375.91864 -375.91864 1.4690298 -1.1297967 4.9835837 0.55330256 -375.91864 0 662500 -375.91865 -375.91865 -0.044771684 -0.045587185 -0.15617958 0.067451712 -375.91865 0 662600 -375.91865 -375.91865 0.0023281705 0.010080125 0.012151791 -0.015247405 -375.91865 0 662700 -375.91865 -375.91865 3.8269638e-05 0.00012200659 7.5912312e-05 -8.3109988e-05 -375.91865 0 662781 -375.91865 -375.91865 -9.3177365e-09 -1.2892918e-08 -2.1867665e-08 6.8073732e-09 -375.91865 0 Loop time of 0.723977 on 1 procs for 602 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 = -375.80505113 -375.918649702 -375.918649702 Force two-norm initial, final = 3.25786 2.98473e-10 Force max component initial, final = 2.9264 1.55643e-10 Final line search alpha, max atom move = 1 1.55643e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65989 | 0.65989 | 0.65989 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013515 | 0.013515 | 0.013515 | 0.0 | 1.87 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.10 Other | | 0.04973 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17538 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17538 Ave neighs/atom = 151.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662781 -375.69318 -375.69318 754.82653 439.80174 235.7342 1588.9437 -375.69318 0 662800 -375.77369 -375.77369 21.692572 -81.472937 38.709879 107.84077 -375.77369 0 662900 -375.77992 -375.77992 -10.152582 -7.2179965 -2.474635 -20.765114 -375.77992 0 663000 -375.77996 -375.77996 0.4139477 0.54313579 0.11058457 0.58812274 -375.77996 0 663100 -375.77996 -375.77996 0.046828746 0.080173479 0.15491002 -0.09459726 -375.77996 0 663200 -375.77996 -375.77996 -0.007398208 -0.0019548463 -0.0094374705 -0.010802307 -375.77996 0 663240 -375.77996 -375.77996 0.00039170463 0.00034833989 0.00046439665 0.00036237736 -375.77996 0 Loop time of 0.53025 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.69318159 -375.779962998 -375.779962998 Force two-norm initial, final = 2.4404 8.92782e-07 Force max component initial, final = 2.06729 6.05138e-07 Final line search alpha, max atom move = 1 6.05138e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48159 | 0.48159 | 0.48159 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010432 | 0.010432 | 0.010432 | 0.0 | 1.97 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.10 Other | | 0.03758 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17542 ave 17542 max 17542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17542 Ave neighs/atom = 151.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663240 -375.48287 -375.48287 473.55758 736.55485 10.489868 673.62802 -375.48287 0 663300 -375.57206 -375.57206 -56.376157 107.09656 -93.856472 -182.36856 -375.57206 0 663400 -375.57271 -375.57271 -3.6115718 -10.488392 0.712904 -1.0592278 -375.57271 0 663500 -375.57274 -375.57274 -1.5343383 -1.372381 -0.89174092 -2.3388929 -375.57274 0 663600 -375.57274 -375.57274 -0.066350016 0.12541683 0.53530718 -0.85977405 -375.57274 0 663700 -375.57274 -375.57274 -0.041687007 -0.041460337 -0.045570236 -0.038030448 -375.57274 0 663800 -375.57274 -375.57274 -0.00061677118 0.00060208029 0.0033177699 -0.0057701637 -375.57274 0 663900 -375.57274 -375.57274 0.0029643785 0.0023269951 0.0054987517 0.0010673886 -375.57274 0 664000 -375.57274 -375.57274 1.1766732e-06 1.4066812e-06 9.7161313e-07 1.1517254e-06 -375.57274 0 664100 -375.57274 -375.57274 1.1975186e-09 1.9832303e-09 -7.8410791e-10 2.3934335e-09 -375.57274 0 664200 -375.57274 -375.57274 2.1020941e-09 3.773659e-09 9.2893934e-10 1.6036839e-09 -375.57274 0 664214 -375.57274 -375.57274 2.0796462e-09 4.1421723e-09 5.4994852e-09 -3.4027188e-09 -375.57274 0 Loop time of 1.14326 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.482872953 -375.572737311 -375.572737311 Force two-norm initial, final = 1.57937 1.03742e-11 Force max component initial, final = 0.959608 7.17055e-12 Final line search alpha, max atom move = 1 7.17055e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021733 | 0.021733 | 0.021733 | 0.0 | 1.90 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.10 Other | | 0.0814 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664214 -375.21155 -375.21155 438.62345 1151.0499 110.88181 53.938605 -375.21155 0 664300 -375.37144 -375.37144 -12.911376 -34.356221 10.799343 -15.177251 -375.37144 0 664400 -375.3723 -375.3723 21.957203 12.863476 38.783884 14.224248 -375.3723 0 664500 -375.37233 -375.37233 -0.23084231 0.010220118 -0.060773539 -0.6419735 -375.37233 0 664600 -375.37233 -375.37233 0.0067117323 0.022003725 -0.009715531 0.0078470033 -375.37233 0 664700 -375.37233 -375.37233 0.031425834 0.034994328 0.032734843 0.026548332 -375.37233 0 664703 -375.37233 -375.37233 -0.027627038 -0.028174551 -0.040818124 -0.013888439 -375.37233 0 Loop time of 0.574991 on 1 procs for 489 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 = -375.211547658 -375.3723262 -375.3723262 Force two-norm initial, final = 1.80586 6.77106e-05 Force max component initial, final = 1.50066 5.32205e-05 Final line search alpha, max atom move = 1 5.32205e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52391 | 0.52391 | 0.52391 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010749 | 0.010749 | 0.010749 | 0.0 | 1.87 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.11 Other | | 0.03964 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17578 ave 17578 max 17578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17578 Ave neighs/atom = 151.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664703 -375.10663 -375.10663 265.18356 1018.8193 75.385723 -298.65435 -375.10663 0 664800 -375.2564 -375.2564 17.225071 13.663462 1.5601061 36.451645 -375.2564 0 664900 -375.25661 -375.25661 -3.5451281 -5.4997964 -0.99077427 -4.1448137 -375.25661 0 665000 -375.25662 -375.25662 0.19959835 0.22840223 0.24432128 0.12607154 -375.25662 0 665100 -375.25662 -375.25662 0.01600727 0.015159861 0.016236763 0.016625187 -375.25662 0 665200 -375.25662 -375.25662 0.00056126061 0.00055924426 0.00062303562 0.00050150195 -375.25662 0 665300 -375.25662 -375.25662 3.4172098e-06 3.2865835e-06 3.8274136e-06 3.1376321e-06 -375.25662 0 665400 -375.25662 -375.25662 -2.2316216e-08 -2.1031121e-08 -6.4904797e-09 -3.9427048e-08 -375.25662 0 665489 -375.25662 -375.25662 4.6767502e-09 8.3781051e-09 1.0048769e-08 -4.3966241e-09 -375.25662 0 Loop time of 0.907294 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.106633431 -375.256615387 -375.256615387 Force two-norm initial, final = 1.83387 1.89265e-11 Force max component initial, final = 1.32861 1.30957e-11 Final line search alpha, max atom move = 1 1.30957e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82592 | 0.82592 | 0.82592 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01687 | 0.01687 | 0.01687 | 0.0 | 1.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.10 Other | | 0.06347 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17596 ave 17596 max 17596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17596 Ave neighs/atom = 151.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665489 -375.07095 -375.07095 -2.648737 939.93315 41.738585 -989.61795 -375.07095 0 665500 -375.1924 -375.1924 1362.6541 1211.3189 2882.9597 -6.3163673 -375.1924 0 665600 -375.226 -375.226 1.1815862 13.652314 -20.224282 10.116726 -375.226 0 665700 -375.22641 -375.22641 2.8914743 -0.061355925 5.3714634 3.3643154 -375.22641 0 665800 -375.22643 -375.22643 1.1252354 1.2841309 0.81506224 1.276513 -375.22643 0 665900 -375.22643 -375.22643 0.39595204 1.2412656 -0.84368005 0.7902706 -375.22643 0 666000 -375.22643 -375.22643 -0.026352336 -0.10795597 -0.13194012 0.16083908 -375.22643 0 666052 -375.22643 -375.22643 -0.06882399 -0.036569121 -0.081214158 -0.08868869 -375.22643 0 Loop time of 0.668005 on 1 procs for 563 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 = -375.070948088 -375.226427041 -375.226427041 Force two-norm initial, final = 2.26431 0.000165968 Force max component initial, final = 1.29006 0.000115809 Final line search alpha, max atom move = 1 0.000115809 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6072 | 0.6072 | 0.6072 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012564 | 0.012564 | 0.012564 | 0.0 | 1.88 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.11 Other | | 0.04739 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17588 ave 17588 max 17588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17588 Ave neighs/atom = 151.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666052 -375.13086 -375.13086 -178.77495 781.82083 140.07793 -1458.2236 -375.13086 0 666100 -375.27607 -375.27607 -58.901868 -0.23612961 -86.724111 -89.745363 -375.27607 0 666200 -375.28038 -375.28038 37.907261 11.7716 56.812124 45.138058 -375.28038 0 666300 -375.28078 -375.28078 -0.61842798 -1.279931 1.1137645 -1.6891174 -375.28078 0 666400 -375.2808 -375.2808 1.5534127 2.61198 -1.6373529 3.6856111 -375.2808 0 666500 -375.2808 -375.2808 0.49825175 0.36187272 0.56941759 0.56346494 -375.2808 0 666600 -375.2808 -375.2808 0.018355886 0.015754137 0.024959773 0.014353748 -375.2808 0 666700 -375.2808 -375.2808 0.00015943954 -0.0016997252 0.0028819782 -0.00070393439 -375.2808 0 666800 -375.2808 -375.2808 2.3160579e-06 4.7503242e-09 1.0418614e-05 -3.4751902e-06 -375.2808 0 666900 -375.2808 -375.2808 4.7037001e-08 4.4176396e-08 5.6894248e-08 4.004036e-08 -375.2808 0 666946 -375.2808 -375.2808 6.4113174e-09 1.0577909e-08 1.3575071e-09 7.2985362e-09 -375.2808 0 Loop time of 1.05003 on 1 procs for 894 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 = -375.130859348 -375.280800441 -375.280800441 Force two-norm initial, final = 2.65439 1.70256e-11 Force max component initial, final = 1.89868 1.37386e-11 Final line search alpha, max atom move = 1 1.37386e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95655 | 0.95655 | 0.95655 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020508 | 0.020508 | 0.020508 | 0.0 | 1.95 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.10 Other | | 0.07174 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17576 ave 17576 max 17576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17576 Ave neighs/atom = 151.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666946 -375.22299 -375.22299 -459.20496 421.70912 54.06276 -1853.3867 -375.22299 0 667000 -375.38169 -375.38169 -96.720947 -45.703761 -74.665993 -169.79309 -375.38169 0 667100 -375.38997 -375.38997 -12.112702 -8.7980639 -24.868526 -2.6715176 -375.38997 0 667200 -375.39111 -375.39111 -3.0142689 8.788999 -17.428725 -0.40308086 -375.39111 0 667300 -375.39123 -375.39123 4.230575 6.1940658 1.8760726 4.6215867 -375.39123 0 667400 -375.39125 -375.39125 0.098576843 0.29325601 -0.037550157 0.040024675 -375.39125 0 667500 -375.39125 -375.39125 -0.00021143591 0.0096050586 -0.013821417 0.0035820503 -375.39125 0 667600 -375.39125 -375.39125 0.0025792012 0.0040962894 0.0049579051 -0.001316591 -375.39125 0 667700 -375.39125 -375.39125 2.9674502e-07 1.1739791e-06 -3.0694303e-06 2.7856863e-06 -375.39125 0 667705 -375.39125 -375.39125 6.4117266e-08 4.6363364e-07 -4.486605e-07 1.7737866e-07 -375.39125 0 Loop time of 0.946736 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.22299306 -375.39124708 -375.39124708 Force two-norm initial, final = 2.93975 1.18645e-09 Force max component initial, final = 2.4083 5.9976e-10 Final line search alpha, max atom move = 1 5.9976e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83895 | 0.83895 | 0.83895 | 0.0 | 88.61 Neigh | 0.024176 | 0.024176 | 0.024176 | 0.0 | 2.55 Comm | 0.018285 | 0.018285 | 0.018285 | 0.0 | 1.93 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.10 Other | | 0.06421 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17702 ave 17702 max 17702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17702 Ave neighs/atom = 152.603 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667705 -375.33992 -375.33992 -429.17242 293.47779 15.510394 -1596.5054 -375.33992 0 667800 -375.55864 -375.55864 -67.975104 -61.407374 -41.345463 -101.17247 -375.55864 0 667900 -375.56141 -375.56141 -8.3325714 -0.3759811 -24.784705 0.16297181 -375.56141 0 668000 -375.56156 -375.56156 0.097693961 2.6114975 -3.7494083 1.4309927 -375.56156 0 668100 -375.56156 -375.56156 -0.10594149 -0.06576973 -0.11095505 -0.14109968 -375.56156 0 668200 -375.56156 -375.56156 -0.00073968347 -0.0019732785 0.0011155437 -0.0013613156 -375.56156 0 668300 -375.56156 -375.56156 -3.2697345e-05 -7.1674277e-05 -1.4675314e-05 -1.1742443e-05 -375.56156 0 668337 -375.56156 -375.56156 7.3946217e-06 1.8731646e-05 -1.8053611e-05 2.150583e-05 -375.56156 0 Loop time of 0.75204 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.339920627 -375.561560093 -375.561560093 Force two-norm initial, final = 2.74328 4.46357e-08 Force max component initial, final = 2.06803 2.78709e-08 Final line search alpha, max atom move = 1 2.78709e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68425 | 0.68425 | 0.68425 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014207 | 0.014207 | 0.014207 | 0.0 | 1.89 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.11 Other | | 0.05263 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17666 ave 17666 max 17666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17666 Ave neighs/atom = 152.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668337 -375.52741 -375.52741 182.59984 1164.4395 -29.180249 -587.45976 -375.52741 0 668400 -375.73608 -375.73608 12.73106 -183.19164 22.279658 199.10517 -375.73608 0 668500 -375.74081 -375.74081 11.770623 14.765214 17.971869 2.5747853 -375.74081 0 668600 -375.74123 -375.74123 -2.2015126 0.38303716 -1.7504266 -5.2371483 -375.74123 0 668700 -375.74128 -375.74128 -1.3692026 -2.3085848 -1.8715077 0.072484551 -375.74128 0 668800 -375.74128 -375.74128 9.8318436e-05 -0.067098889 0.060470391 0.0069234538 -375.74128 0 668898 -375.74128 -375.74128 -0.00092588246 6.4119687e-05 -0.0025158492 -0.00032591788 -375.74128 0 Loop time of 0.685052 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 = -375.527414084 -375.741283317 -375.741283317 Force two-norm initial, final = 2.45267 7.47321e-06 Force max component initial, final = 1.50595 3.2511e-06 Final line search alpha, max atom move = 1 3.2511e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62495 | 0.62495 | 0.62495 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012217 | 0.012217 | 0.012217 | 0.0 | 1.78 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.10 Other | | 0.04714 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17670 ave 17670 max 17670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17670 Ave neighs/atom = 152.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668898 -375.70105 -375.70105 -11.26014 555.4756 -333.66528 -255.59075 -375.70105 0 668900 -375.73434 -375.73434 -3032.5443 -5043.181 -2283.7215 -1770.7306 -375.73434 0 669000 -375.93891 -375.93891 -98.103736 -252.40326 110.34838 -152.25633 -375.93891 0 669100 -375.94374 -375.94374 11.610716 4.3028037 -40.674552 71.203897 -375.94374 0 669200 -375.94397 -375.94397 -6.0818835 -8.6892762 -2.9653664 -6.5910078 -375.94397 0 669300 -375.94398 -375.94398 -1.0319386 -0.69734366 -1.8375101 -0.56096186 -375.94398 0 669400 -375.94398 -375.94398 0.00071508374 -0.01394193 0.0022515572 0.013835624 -375.94398 0 669500 -375.94398 -375.94398 -7.6657127e-05 -2.618335e-05 -0.00131573 0.001111942 -375.94398 0 669600 -375.94398 -375.94398 -2.3633229e-05 -1.6866654e-05 -3.5653342e-05 -1.8379691e-05 -375.94398 0 669700 -375.94398 -375.94398 -2.3154768e-07 -7.0229068e-08 -3.6752314e-07 -2.5689084e-07 -375.94398 0 669740 -375.94398 -375.94398 1.7470513e-08 2.0454948e-08 1.7406387e-08 1.4550206e-08 -375.94398 0 Loop time of 1.01017 on 1 procs for 842 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 = -375.70104942 -375.943975696 -375.943975696 Force two-norm initial, final = 2.04238 4.14616e-11 Force max component initial, final = 0.717793 2.64934e-11 Final line search alpha, max atom move = 1 2.64934e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90582 | 0.90582 | 0.90582 | 0.0 | 89.67 Neigh | 0.012599 | 0.012599 | 0.012599 | 0.0 | 1.25 Comm | 0.019146 | 0.019146 | 0.019146 | 0.0 | 1.90 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.10 Other | | 0.07136 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17574 ave 17574 max 17574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17574 Ave neighs/atom = 151.5 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669740 -375.94862 -375.94862 -195.87334 -596.43068 -423.23546 432.0461 -375.94862 0 669800 -376.15746 -376.15746 -7.762075 -42.402035 -83.309613 102.42542 -376.15746 0 669900 -376.16119 -376.16119 3.3678542 -6.2363101 17.580537 -1.2406639 -376.16119 0 670000 -376.16157 -376.16157 -5.8414147 -11.827397 -3.7688122 -1.9280344 -376.16157 0 670100 -376.16158 -376.16158 -0.25493931 -0.29416388 -0.33388049 -0.13677356 -376.16158 0 670200 -376.16158 -376.16158 -0.0042656019 -0.0098164313 0.018870618 -0.021850992 -376.16158 0 670214 -376.16158 -376.16158 -0.0025302331 -0.00094678979 0.011333527 -0.017977436 -376.16158 0 Loop time of 0.548983 on 1 procs for 474 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 = -375.948624017 -376.161575315 -376.161575315 Force two-norm initial, final = 2.02006 3.27784e-05 Force max component initial, final = 0.77122 2.31769e-05 Final line search alpha, max atom move = 1 2.31769e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5001 | 0.5001 | 0.5001 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010184 | 0.010184 | 0.010184 | 0.0 | 1.86 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.10 Other | | 0.03803 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17686 ave 17686 max 17686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17686 Ave neighs/atom = 152.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670214 -376.16068 -376.16068 5.1841427 -621.90986 -228.71366 866.17595 -376.16068 0 670300 -376.35393 -376.35393 4.1049411 43.211933 -14.849835 -16.047275 -376.35393 0 670400 -376.35475 -376.35475 -2.4350097 3.6278398 -4.3968479 -6.5360209 -376.35475 0 670500 -376.35496 -376.35496 1.688329 -1.067604 2.8543401 3.2782509 -376.35496 0 670600 -376.35496 -376.35496 -0.20799103 -0.19683258 -0.69953674 0.27239623 -376.35496 0 670700 -376.35496 -376.35496 -0.002438237 -0.0011184398 -0.0015833326 -0.0046129385 -376.35496 0 670800 -376.35496 -376.35496 4.1895962e-05 -0.00014641907 0.00034328396 -7.1177004e-05 -376.35496 0 670900 -376.35496 -376.35496 0.00014944078 0.00013683947 0.00016146716 0.00015001572 -376.35496 0 670977 -376.35496 -376.35496 7.714866e-08 1.7971673e-07 -3.6369252e-07 4.1542176e-07 -376.35496 0 Loop time of 0.911069 on 1 procs for 763 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 = -376.160680112 -376.354961703 -376.354961703 Force two-norm initial, final = 2.07339 1.22467e-09 Force max component initial, final = 1.11904 5.35647e-10 Final line search alpha, max atom move = 1 5.35647e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82915 | 0.82915 | 0.82915 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01691 | 0.01691 | 0.01691 | 0.0 | 1.86 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.10 Other | | 0.064 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670977 -376.29972 -376.29972 85.107802 -929.71719 -162.04057 1347.0812 -376.29972 0 671000 -376.43507 -376.43507 -91.338927 253.00151 -208.25797 -318.76032 -376.43507 0 671100 -376.44812 -376.44812 72.76287 47.049844 113.11528 58.123485 -376.44812 0 671200 -376.44858 -376.44858 -0.88891405 -6.4326164 -1.5813574 5.3472316 -376.44858 0 671300 -376.44862 -376.44862 -0.27119523 -0.66074345 -1.4469569 1.2941147 -376.44862 0 671400 -376.44862 -376.44862 0.1028949 0.40682647 0.076792444 -0.1749342 -376.44862 0 671500 -376.44862 -376.44862 0.013876003 0.0050833622 -0.030095448 0.066640094 -376.44862 0 671600 -376.44862 -376.44862 0.001180773 0.0028033838 -0.0022224347 0.0029613698 -376.44862 0 671700 -376.44862 -376.44862 2.1014647e-05 -0.00022624958 9.2469116e-05 0.0001968244 -376.44862 0 671800 -376.44862 -376.44862 -1.744803e-07 -1.3863535e-07 -2.7035655e-07 -1.14449e-07 -376.44862 0 671900 -376.44862 -376.44862 -9.6125782e-09 -4.1427442e-09 -1.0835897e-08 -1.3859093e-08 -376.44862 0 672000 -376.44862 -376.44862 -1.1331239e-09 6.8881928e-10 -2.5020666e-09 -1.5861244e-09 -376.44862 0 672030 -376.44862 -376.44862 -1.4555631e-09 -9.1254437e-10 -1.6213588e-09 -1.8327862e-09 -376.44862 0 Loop time of 1.24874 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.299716505 -376.448619348 -376.448619348 Force two-norm initial, final = 2.44979 3.6205e-12 Force max component initial, final = 1.74027 2.36219e-12 Final line search alpha, max atom move = 1 2.36219e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1337 | 1.1337 | 1.1337 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026825 | 0.026825 | 0.026825 | 0.0 | 2.15 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.10 Other | | 0.08668 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672030 -376.37934 -376.37934 81.239508 -1138.8054 -72.073604 1454.5975 -376.37934 0 672100 -376.48859 -376.48859 -24.254085 -29.745185 -20.940892 -22.076178 -376.48859 0 672200 -376.49275 -376.49275 1.4986781 4.7962608 -10.963183 10.662956 -376.49275 0 672300 -376.4929 -376.4929 -1.0869829 2.1181285 -4.2217982 -1.1572791 -376.4929 0 672400 -376.49292 -376.49292 1.3017599 1.048097 1.566011 1.2911716 -376.49292 0 672500 -376.49292 -376.49292 -0.0011011598 0.01098758 -0.002563192 -0.011727868 -376.49292 0 672598 -376.49292 -376.49292 -0.0010624447 0.0052082865 -0.00083876024 -0.0075568604 -376.49292 0 Loop time of 0.671159 on 1 procs for 568 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 = -376.379335105 -376.492924995 -376.492924995 Force two-norm initial, final = 2.55895 1.23347e-05 Force max component initial, final = 1.88034 9.74976e-06 Final line search alpha, max atom move = 1 9.74976e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61164 | 0.61164 | 0.61164 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012723 | 0.012723 | 0.012723 | 0.0 | 1.90 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.11 Other | | 0.04594 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17686 ave 17686 max 17686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17686 Ave neighs/atom = 152.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672598 -376.46733 -376.46733 99.282172 -1012.2547 124.22046 1185.8808 -376.46733 0 672600 -376.47248 -376.47248 240.49566 381.70775 411.21118 -71.43196 -376.47248 0 672700 -376.53332 -376.53332 18.59393 14.41322 18.455418 22.913153 -376.53332 0 672800 -376.53353 -376.53353 -3.2048964 0.31145737 -4.2116526 -5.7144938 -376.53353 0 672900 -376.53353 -376.53353 0.046542908 0.027576843 0.058690941 0.053360939 -376.53353 0 673000 -376.53353 -376.53353 -1.662269e-05 -4.9818129e-06 -2.1155838e-05 -2.3730419e-05 -376.53353 0 673099 -376.53353 -376.53353 9.1531095e-08 -4.1220021e-08 3.5679439e-07 -4.0981089e-08 -376.53353 0 Loop time of 0.600398 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.467331374 -376.533531819 -376.533531819 Force two-norm initial, final = 2.17385 5.84707e-10 Force max component initial, final = 1.53113 4.60027e-10 Final line search alpha, max atom move = 1 4.60027e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54652 | 0.54652 | 0.54652 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01121 | 0.01121 | 0.01121 | 0.0 | 1.87 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.10 Other | | 0.042 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673099 -376.53002 -376.53002 -401.97194 -1088.4769 -61.48217 -55.956762 -376.53002 0 673100 -376.53144 -376.53144 640.08073 228.15892 914.46165 777.62163 -376.53144 0 673200 -376.58037 -376.58037 -15.433834 -9.5383781 -17.022599 -19.740526 -376.58037 0 673300 -376.58061 -376.58061 1.1575023 -0.15386051 6.5551623 -2.9287948 -376.58061 0 673400 -376.58061 -376.58061 0.21614044 -0.33973316 0.97879084 0.0093636508 -376.58061 0 673500 -376.58061 -376.58061 0.097216057 0.011947819 0.12899639 0.15070396 -376.58061 0 673600 -376.58061 -376.58061 -2.1659679e-05 -8.9711846e-05 0.00011288257 -8.8149761e-05 -376.58061 0 673700 -376.58061 -376.58061 4.6951943e-07 5.0460958e-07 1.6583022e-07 7.381185e-07 -376.58061 0 673769 -376.58061 -376.58061 -1.8715721e-08 -2.1284852e-08 -4.7785758e-09 -3.0083734e-08 -376.58061 0 Loop time of 0.799962 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.530021127 -376.580607998 -376.580607998 Force two-norm initial, final = 1.6356 7.32865e-11 Force max component initial, final = 1.40403 3.87157e-11 Final line search alpha, max atom move = 1 3.87157e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72796 | 0.72796 | 0.72796 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015252 | 0.015252 | 0.015252 | 0.0 | 1.91 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.10 Other | | 0.05581 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673769 -376.64803 -376.64803 157.24263 747.7353 -4.0601405 -271.94726 -376.64803 0 673800 -376.68231 -376.68231 104.33061 107.75595 75.096409 130.13947 -376.68231 0 673900 -376.68329 -376.68329 5.1186167 4.1745581 5.6885656 5.4927264 -376.68329 0 674000 -376.6833 -376.6833 1.3429016 0.8075415 0.84636479 2.3747984 -376.6833 0 674100 -376.6833 -376.6833 0.92940776 1.7292626 0.52115748 0.5378032 -376.6833 0 674200 -376.6833 -376.6833 -0.26800698 -0.35089864 -0.72279353 0.26967123 -376.6833 0 674300 -376.6833 -376.6833 -0.050511965 0.024494389 -0.12347428 -0.052556002 -376.6833 0 674400 -376.6833 -376.6833 -0.016850989 -0.024711593 0.0089913804 -0.034832756 -376.6833 0 674500 -376.6833 -376.6833 -1.8248925e-05 6.0178373e-05 -5.7985715e-05 -5.6939432e-05 -376.6833 0 674600 -376.6833 -376.6833 3.4910189e-07 1.1219715e-07 4.6763415e-07 4.6747437e-07 -376.6833 0 674700 -376.6833 -376.6833 -4.297585e-10 -2.2210892e-09 -2.7470948e-10 1.2065232e-09 -376.6833 0 674720 -376.6833 -376.6833 -1.0074783e-09 -2.4894833e-09 -2.0057133e-09 1.4727618e-09 -376.6833 0 Loop time of 1.14746 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.648027011 -376.683302868 -376.683302868 Force two-norm initial, final = 1.31655 5.22911e-12 Force max component initial, final = 0.962952 3.20167e-12 Final line search alpha, max atom move = 1 3.20167e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021792 | 0.021792 | 0.021792 | 0.0 | 1.90 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.10 Other | | 0.08233 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 152.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674720 -376.76328 -376.76328 -422.29726 474.87775 -208.62604 -1533.1435 -376.76328 0 674800 -376.81114 -376.81114 18.366763 21.436254 18.362376 15.301659 -376.81114 0 674900 -376.81134 -376.81134 1.7247825 14.968989 -9.979363 0.18472175 -376.81134 0 675000 -376.81135 -376.81135 0.090189992 -0.53210835 1.1894959 -0.38681755 -376.81135 0 675100 -376.81135 -376.81135 0.018111377 -0.043081227 0.018814212 0.078601145 -376.81135 0 675200 -376.81135 -376.81135 1.1641798e-06 -4.4906963e-05 4.5849803e-05 2.5496987e-06 -376.81135 0 675245 -376.81135 -376.81135 2.1042038e-06 -8.1718681e-06 0.00010400822 -8.9523742e-05 -376.81135 0 Loop time of 0.624242 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.763276887 -376.811345931 -376.811345931 Force two-norm initial, final = 2.2333 1.78384e-07 Force max component initial, final = 1.97424 1.33766e-07 Final line search alpha, max atom move = 1 1.33766e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56795 | 0.56795 | 0.56795 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011745 | 0.011745 | 0.011745 | 0.0 | 1.88 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.10 Other | | 0.04385 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675245 -376.79338 -376.79338 41.416322 1848.4827 125.82533 -1850.0591 -376.79338 0 675300 -376.90539 -376.90539 -10.657844 -32.664176 49.955527 -49.264883 -376.90539 0 675400 -376.9148 -376.9148 -38.259756 3.9069463 -82.247359 -36.438855 -376.9148 0 675500 -376.91492 -376.91492 -4.301981 -2.7430365 -3.4453878 -6.7175189 -376.91492 0 675600 -376.91494 -376.91494 0.047574978 -1.3485947 -1.9004189 3.3917385 -376.91494 0 675700 -376.91494 -376.91494 -0.10818657 -0.36840836 0.048502071 -0.0046534193 -376.91494 0 675800 -376.91494 -376.91494 -0.14273468 0.24424143 -0.37015236 -0.30229312 -376.91494 0 675900 -376.91494 -376.91494 -0.057246282 -0.085979245 -0.088333432 0.0025738299 -376.91494 0 676000 -376.91494 -376.91494 0.011420309 0.061190853 -0.01307437 -0.013855555 -376.91494 0 676100 -376.91494 -376.91494 0.00053437685 0.00055958226 0.00059030123 0.00045324705 -376.91494 0 676200 -376.91494 -376.91494 2.1151708e-06 1.5315168e-07 4.3820904e-06 1.8102702e-06 -376.91494 0 676300 -376.91494 -376.91494 -6.7615112e-08 -1.9909062e-07 1.9252516e-08 -2.300723e-08 -376.91494 0 676400 -376.91494 -376.91494 -1.4605367e-08 -2.0607416e-08 -1.0005039e-08 -1.3203646e-08 -376.91494 0 676446 -376.91494 -376.91494 -4.0481799e-09 -6.0716056e-09 -3.5595668e-09 -2.5133673e-09 -376.91494 0 Loop time of 1.44848 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.793380408 -376.914939125 -376.914939125 Force two-norm initial, final = 3.47243 9.82503e-12 Force max component initial, final = 2.37945 7.75396e-12 Final line search alpha, max atom move = 1 7.75396e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2828 | 1.2828 | 1.2828 | 0.0 | 88.56 Neigh | 0.037535 | 0.037535 | 0.037535 | 0.0 | 2.59 Comm | 0.028666 | 0.028666 | 0.028666 | 0.0 | 1.98 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.10 Other | | 0.09782 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 66 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676446 -376.78252 -376.78252 439.86594 2656.2484 183.0879 -1519.7385 -376.78252 0 676500 -376.98199 -376.98199 -142.16166 -222.23502 -127.41876 -76.831187 -376.98199 0 676600 -376.99165 -376.99165 -26.171409 0.74281468 -47.767208 -31.489833 -376.99165 0 676700 -376.99273 -376.99273 -35.680077 -32.319315 -19.983963 -54.736952 -376.99273 0 676800 -376.99285 -376.99285 18.001888 25.557386 18.155707 10.292572 -376.99285 0 676900 -376.99285 -376.99285 0.32749741 0.72396244 0.40705994 -0.14853014 -376.99285 0 677000 -376.99285 -376.99285 0.13719434 0.1973125 -0.024050415 0.23832092 -376.99285 0 677100 -376.99285 -376.99285 0.017475358 -0.011930999 0.028953248 0.035403825 -376.99285 0 677200 -376.99285 -376.99285 8.7342977e-08 1.1371986e-05 1.493025e-05 -2.6040207e-05 -376.99285 0 677289 -376.99285 -376.99285 -9.953437e-07 -1.7609558e-06 1.9577186e-06 -3.1827939e-06 -376.99285 0 Loop time of 1.05629 on 1 procs for 843 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 = -376.782516552 -376.992852582 -376.992852582 Force two-norm initial, final = 4.08673 6.36986e-09 Force max component initial, final = 3.413 4.11853e-09 Final line search alpha, max atom move = 1 4.11853e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91028 | 0.91028 | 0.91028 | 0.0 | 86.18 Neigh | 0.045511 | 0.045511 | 0.045511 | 0.0 | 4.31 Comm | 0.023699 | 0.023699 | 0.023699 | 0.0 | 2.24 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.10 Other | | 0.0756 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17966 ave 17966 max 17966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17966 Ave neighs/atom = 154.879 Neighbor list builds = 85 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677289 -376.63532 -376.63532 834.28181 3048.8961 167.36313 -713.41376 -376.63532 0 677300 -376.85808 -376.85808 855.20239 1224.0732 2610.608 -1269.074 -376.85808 0 677400 -376.91991 -376.91991 -236.65211 -233.33725 -611.87047 135.25138 -376.91991 0 677500 -376.92368 -376.92368 12.65276 -10.260076 -0.79831243 49.01667 -376.92368 0 677600 -376.92387 -376.92387 4.0556111 -1.2854746 4.5209578 8.9313501 -376.92387 0 677700 -376.92387 -376.92387 -0.19606909 -0.4459659 0.21610433 -0.3583457 -376.92387 0 677800 -376.92387 -376.92387 -0.00063671798 0.0013027829 -0.0035386461 0.00032570929 -376.92387 0 677900 -376.92387 -376.92387 2.7714617e-05 4.4165178e-05 0.00054605989 -0.00050708122 -376.92387 0 678000 -376.92387 -376.92387 1.1357034e-07 1.3349659e-07 1.3487448e-07 7.2339954e-08 -376.92387 0 678100 -376.92387 -376.92387 2.2578876e-08 4.9904718e-08 2.2366143e-08 -4.5342342e-09 -376.92387 0 678135 -376.92387 -376.92387 -2.2277163e-09 -3.1544845e-09 2.6594312e-09 -6.1880955e-09 -376.92387 0 Loop time of 1.02744 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.635324081 -376.923874182 -376.923874182 Force two-norm initial, final = 4.2759 1.07278e-11 Force max component initial, final = 3.9133 7.98443e-12 Final line search alpha, max atom move = 1 7.98443e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91191 | 0.91191 | 0.91191 | 0.0 | 88.76 Neigh | 0.016543 | 0.016543 | 0.016543 | 0.0 | 1.61 Comm | 0.019675 | 0.019675 | 0.019675 | 0.0 | 1.91 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.10 Other | | 0.07805 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18234 ave 18234 max 18234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18234 Ave neighs/atom = 157.19 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678135 -376.33004 -376.33004 1883.2148 3173.0297 918.89073 1557.7241 -376.33004 0 678200 -376.69437 -376.69437 521.94208 522.36563 780.99308 262.46752 -376.69437 0 678300 -376.70198 -376.70198 -0.83223618 6.1465245 -9.3421159 0.69888288 -376.70198 0 678400 -376.70275 -376.70275 -2.4770281 -1.2583283 -0.7336156 -5.4391405 -376.70275 0 678500 -376.70284 -376.70284 3.8135528 -4.4002518 6.0394041 9.8015061 -376.70284 0 678600 -376.70285 -376.70285 0.24302764 0.39226137 0.36564 -0.028818447 -376.70285 0 678700 -376.70285 -376.70285 -0.05281946 -0.10254713 -0.20905985 0.1531486 -376.70285 0 678800 -376.70285 -376.70285 -0.11615311 -0.11895484 -0.11777641 -0.11172808 -376.70285 0 678900 -376.70285 -376.70285 0.0047656854 0.0079863791 0.0005217321 0.0057889449 -376.70285 0 678983 -376.70285 -376.70285 7.9039091e-07 4.3698028e-06 -1.0789984e-06 -9.1963175e-07 -376.70285 0 Loop time of 1.05392 on 1 procs for 848 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 = -376.330036795 -376.702850285 -376.702850285 Force two-norm initial, final = 5.04897 3.50053e-08 Force max component initial, final = 4.07219 1.62784e-08 Final line search alpha, max atom move = 1 1.62784e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92348 | 0.92348 | 0.92348 | 0.0 | 87.62 Neigh | 0.038406 | 0.038406 | 0.038406 | 0.0 | 3.64 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 1.97 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.09 Other | | 0.07011 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17786 ave 17786 max 17786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17786 Ave neighs/atom = 153.328 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678983 -376.03896 -376.03896 1984.9077 1772.1539 1013.4074 3169.1617 -376.03896 0 679000 -376.37384 -376.37384 108.98935 -259.9965 660.80276 -73.8382 -376.37384 0 679100 -376.44583 -376.44583 -83.261209 -29.200011 -91.817314 -128.7663 -376.44583 0 679200 -376.45009 -376.45009 7.8235044 30.085431 -9.9595907 3.3446732 -376.45009 0 679300 -376.45019 -376.45019 2.917999 6.0059278 5.020106 -2.2720368 -376.45019 0 679400 -376.4502 -376.4502 0.67884874 0.72035834 0.92857557 0.3876123 -376.4502 0 679500 -376.4502 -376.4502 0.23043676 0.18193163 0.93228171 -0.42290307 -376.4502 0 679600 -376.4502 -376.4502 0.10746001 0.29498218 0.038675894 -0.01127804 -376.4502 0 679700 -376.4502 -376.4502 0.60180904 0.94335184 1.4840174 -0.62194216 -376.4502 0 679800 -376.4502 -376.4502 0.034717852 -0.030165965 0.2468409 -0.11252138 -376.4502 0 679900 -376.4502 -376.4502 0.00660447 0.0096192227 -0.00054190491 0.010736092 -376.4502 0 679964 -376.4502 -376.4502 0.0015863278 -0.0020281502 -0.00053817667 0.0073253103 -376.4502 0 Loop time of 1.2213 on 1 procs for 981 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 = -376.038963145 -376.450200505 -376.450200505 Force two-norm initial, final = 5.31436 1.01847e-05 Force max component initial, final = 4.07399 9.38701e-06 Final line search alpha, max atom move = 1 9.38701e-06 Iterations, force evaluations = 981 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0712 | 1.0712 | 1.0712 | 0.0 | 87.71 Neigh | 0.041018 | 0.041018 | 0.041018 | 0.0 | 3.36 Comm | 0.024735 | 0.024735 | 0.024735 | 0.0 | 2.03 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.10 Other | | 0.08295 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17814 ave 17814 max 17814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17814 Ave neighs/atom = 153.569 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679964 -375.92089 -375.92089 1380.7975 275.53439 522.70493 3344.1531 -375.92089 0 680000 -376.23031 -376.23031 -67.448855 -61.011821 -108.85121 -32.483535 -376.23031 0 680100 -376.25375 -376.25375 -23.171645 -18.221499 -16.26966 -35.023775 -376.25375 0 680200 -376.25719 -376.25719 2.1386529 4.9211965 1.5772913 -0.08252923 -376.25719 0 680300 -376.2572 -376.2572 0.15427155 -0.39742078 0.276591 0.58364442 -376.2572 0 680400 -376.2572 -376.2572 0.05614501 -0.026599409 0.081072716 0.11396172 -376.2572 0 680500 -376.2572 -376.2572 0.011387189 0.021430754 -0.025557717 0.03828853 -376.2572 0 680600 -376.2572 -376.2572 0.026543257 0.013625964 0.056167827 0.0098359797 -376.2572 0 680700 -376.2572 -376.2572 0.00032667887 0.00017596153 0.00047202435 0.00033205071 -376.2572 0 680800 -376.2572 -376.2572 -2.0708851e-07 -2.107982e-06 -1.0267027e-07 1.5893868e-06 -376.2572 0 680891 -376.2572 -376.2572 1.938673e-08 -1.2852885e-08 1.2123036e-08 5.8890041e-08 -376.2572 0 Loop time of 1.14477 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.920891734 -376.257198835 -376.257198835 Force two-norm initial, final = 4.86463 7.95185e-11 Force max component initial, final = 4.31039 7.55685e-11 Final line search alpha, max atom move = 1 7.55685e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 87.44 Neigh | 0.039822 | 0.039822 | 0.039822 | 0.0 | 3.48 Comm | 0.023221 | 0.023221 | 0.023221 | 0.0 | 2.03 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.10 Other | | 0.07943 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680891 -375.86635 -375.86635 1236.95 -79.181422 213.31843 3576.713 -375.86635 0 680900 -376.04729 -376.04729 -759.79171 -2177.3564 -271.94759 169.92889 -376.04729 0 681000 -376.14675 -376.14675 -178.21505 -163.32088 -274.07787 -97.246401 -376.14675 0 681100 -376.15971 -376.15971 147.43232 43.810988 195.85 202.63597 -376.15971 0 681200 -376.16038 -376.16038 -10.314183 -4.9331434 -6.572197 -19.437208 -376.16038 0 681300 -376.16042 -376.16042 0.13941578 0.13526494 -0.15851889 0.4415013 -376.16042 0 681400 -376.16042 -376.16042 0.071074403 0.064314228 0.13425923 0.014649756 -376.16042 0 681500 -376.16042 -376.16042 0.0054059335 -0.0002468941 0.029583895 -0.0131192 -376.16042 0 681600 -376.16042 -376.16042 0.00032385 0.0035054105 -0.00065182216 -0.0018820383 -376.16042 0 681700 -376.16042 -376.16042 4.9498131e-08 -2.8132485e-07 3.4604883e-08 3.9521436e-07 -376.16042 0 681754 -376.16042 -376.16042 -1.2172525e-09 4.8765528e-09 -3.8905592e-09 -4.637751e-09 -376.16042 0 Loop time of 1.06274 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 = -375.866352562 -376.1604247 -376.1604247 Force two-norm initial, final = 5.00544 1.54371e-11 Force max component initial, final = 4.62228 6.36234e-12 Final line search alpha, max atom move = 1 6.36234e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.921 | 0.921 | 0.921 | 0.0 | 86.66 Neigh | 0.046002 | 0.046002 | 0.046002 | 0.0 | 4.33 Comm | 0.021488 | 0.021488 | 0.021488 | 0.0 | 2.02 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.10 Other | | 0.07305 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 88 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681754 -375.91638 -375.91638 740.96918 -445.74835 23.705218 2644.9507 -375.91638 0 681800 -376.05574 -376.05574 -40.857359 -72.910568 -12.608238 -37.053272 -376.05574 0 681900 -376.05696 -376.05696 -12.153116 5.5080922 6.7405215 -48.707962 -376.05696 0 682000 -376.05707 -376.05707 -5.3161842 -8.3139392 -6.5526492 -1.0819641 -376.05707 0 682100 -376.05707 -376.05707 0.0325091 0.45738874 -0.8063222 0.44646076 -376.05707 0 682200 -376.05707 -376.05707 0.0010138773 0.00033757968 0.00099541509 0.0017086372 -376.05707 0 682300 -376.05707 -376.05707 1.7045965e-05 9.1488071e-06 2.5359802e-05 1.6629285e-05 -376.05707 0 682365 -376.05707 -376.05707 -8.8321456e-07 -1.9763502e-06 1.5869448e-09 -6.7488042e-07 -376.05707 0 Loop time of 0.733371 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.916381561 -376.057073534 -376.057073534 Force two-norm initial, final = 3.79153 3.07248e-09 Force max component initial, final = 3.43317 2.5709e-09 Final line search alpha, max atom move = 1 2.5709e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66901 | 0.66901 | 0.66901 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013886 | 0.013886 | 0.013886 | 0.0 | 1.89 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.10 Other | | 0.04964 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682365 -375.8455 -375.8455 591.88455 -334.85862 160.31041 1950.2019 -375.8455 0 682400 -375.94083 -375.94083 -119.77153 -76.357736 -140.79065 -142.16621 -375.94083 0 682500 -375.94217 -375.94217 -6.4105916 -4.2199316 1.744037 -16.75588 -375.94217 0 682600 -375.94227 -375.94227 0.43187216 2.7804076 0.5933018 -2.0780929 -375.94227 0 682700 -375.94227 -375.94227 -0.095814667 -0.039873622 -0.040587806 -0.20698257 -375.94227 0 682800 -375.94227 -375.94227 0.0052167354 0.004821838 0.0071061687 0.0037221994 -375.94227 0 682900 -375.94227 -375.94227 1.5704712e-07 -3.0691525e-06 6.5713315e-07 2.8831607e-06 -375.94227 0 682930 -375.94227 -375.94227 -1.2171075e-06 -1.1302585e-06 -2.6106464e-06 8.9582496e-08 -375.94227 0 Loop time of 0.647598 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.845497849 -375.942267144 -375.942267144 Force two-norm initial, final = 2.87269 3.71837e-09 Force max component initial, final = 2.5346 3.39515e-09 Final line search alpha, max atom move = 1 3.39515e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58814 | 0.58814 | 0.58814 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012506 | 0.012506 | 0.012506 | 0.0 | 1.93 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.11 Other | | 0.04613 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17556 ave 17556 max 17556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17556 Ave neighs/atom = 151.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682930 -375.70498 -375.70498 571.01708 202.21506 70.968383 1439.8678 -375.70498 0 683000 -375.77919 -375.77919 48.866568 47.552964 46.384992 52.661747 -375.77919 0 683100 -375.77947 -375.77947 -8.8024145 -10.569628 -14.039341 -1.7982749 -375.77947 0 683200 -375.77949 -375.77949 -1.2989358 -1.2877305 -2.3153433 -0.29373357 -375.77949 0 683300 -375.77949 -375.77949 -0.28799448 -0.29510055 -0.31867553 -0.25020735 -375.77949 0 683400 -375.77949 -375.77949 -1.8873079e-05 3.0503232e-05 5.9806885e-05 -0.00014692935 -375.77949 0 683500 -375.77949 -375.77949 5.9913727e-07 1.3471153e-06 -6.6554203e-06 7.1057168e-06 -375.77949 0 683600 -375.77949 -375.77949 1.1274085e-07 3.937184e-08 1.6491715e-07 1.3393356e-07 -375.77949 0 683700 -375.77949 -375.77949 7.6702897e-09 -6.0872273e-09 4.7455633e-09 2.4352533e-08 -375.77949 0 683704 -375.77949 -375.77949 6.4158527e-09 6.8996623e-09 7.2360722e-09 5.1118234e-09 -375.77949 0 Loop time of 0.908093 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.704984984 -375.779490736 -375.779490736 Force two-norm initial, final = 2.14818 1.74047e-11 Force max component initial, final = 1.87267 9.42315e-12 Final line search alpha, max atom move = 1 9.42315e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81748 | 0.81748 | 0.81748 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017277 | 0.017277 | 0.017277 | 0.0 | 1.90 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.11 Other | | 0.07219 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683704 -375.44866 -375.44866 321.13859 550.88254 24.599812 387.93342 -375.44866 0 683800 -375.54504 -375.54504 2.2053038 5.3437493 -2.2036874 3.4758494 -375.54504 0 683900 -375.54507 -375.54507 -0.57555727 1.3513031 -1.6071718 -1.4708031 -375.54507 0 684000 -375.54507 -375.54507 0.02829009 0.025741912 0.077113322 -0.017984963 -375.54507 0 684100 -375.54507 -375.54507 0.0032641429 -0.017005314 -0.0013732041 0.028170947 -375.54507 0 684200 -375.54507 -375.54507 5.3600793e-05 6.4111781e-05 6.6583919e-05 3.0106677e-05 -375.54507 0 684300 -375.54507 -375.54507 2.7965341e-09 -3.7153788e-09 -1.0556004e-08 2.2660985e-08 -375.54507 0 684350 -375.54507 -375.54507 -1.0119579e-08 -9.0104689e-09 -1.2896883e-08 -8.4513848e-09 -375.54507 0 Loop time of 0.742546 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 = -375.448663766 -375.545069811 -375.545069811 Force two-norm initial, final = 1.20011 2.50096e-11 Force max component initial, final = 0.717246 1.67949e-11 Final line search alpha, max atom move = 1 1.67949e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67614 | 0.67614 | 0.67614 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014184 | 0.014184 | 0.014184 | 0.0 | 1.91 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.10 Other | | 0.05135 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684350 -375.20931 -375.20931 365.98884 1059.7202 152.63216 -114.38583 -375.20931 0 684400 -375.37991 -375.37991 -255.50421 -321.58996 -360.10779 -84.81489 -375.37991 0 684500 -375.38561 -375.38561 27.332397 -3.0697079 55.707303 29.359595 -375.38561 0 684600 -375.38578 -375.38578 -1.7023145 -3.2853093 -0.72652447 -1.0951097 -375.38578 0 684700 -375.38578 -375.38578 0.21999117 -0.0048627742 0.32136046 0.34347582 -375.38578 0 684800 -375.38578 -375.38578 -0.0013993137 0.0015831243 -0.0049895019 -0.00079156348 -375.38578 0 684825 -375.38578 -375.38578 0.0013141516 0.0023515932 -0.0076584721 0.0092493336 -375.38578 0 Loop time of 0.548754 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.209310543 -375.385783283 -375.385783283 Force two-norm initial, final = 1.71475 1.60344e-05 Force max component initial, final = 1.38003 1.20609e-05 Final line search alpha, max atom move = 1 1.20609e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49945 | 0.49945 | 0.49945 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010484 | 0.010484 | 0.010484 | 0.0 | 1.91 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.10 Other | | 0.03817 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17582 ave 17582 max 17582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17582 Ave neighs/atom = 151.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684825 -375.19392 -375.19392 -85.357561 574.71187 115.78974 -946.57429 -375.19392 0 684900 -375.31575 -375.31575 16.142884 5.021367 7.53604 35.871245 -375.31575 0 685000 -375.31652 -375.31652 0.036017441 -0.062838191 -1.4348047 1.6056952 -375.31652 0 685100 -375.31654 -375.31654 0.22023257 -0.49326021 0.33201324 0.82194466 -375.31654 0 685200 -375.31654 -375.31654 -0.0010854402 0.05318138 -0.020604794 -0.035832907 -375.31654 0 685300 -375.31654 -375.31654 -0.0011585899 -0.0029088348 0.0031634207 -0.0037303556 -375.31654 0 685400 -375.31654 -375.31654 -1.0930963e-05 -4.2610967e-08 -4.2988041e-05 1.0237765e-05 -375.31654 0 685500 -375.31654 -375.31654 -1.8109391e-06 -7.4832517e-07 -3.3101716e-06 -1.3743205e-06 -375.31654 0 685600 -375.31654 -375.31654 -1.5776611e-09 -1.5003839e-11 1.4588873e-10 -4.8638681e-09 -375.31654 0 685643 -375.31654 -375.31654 -7.2573849e-10 -9.7422013e-10 3.8115832e-09 -5.0145785e-09 -375.31654 0 Loop time of 0.972066 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.193921792 -375.31654058 -375.31654058 Force two-norm initial, final = 1.83086 1.05626e-11 Force max component initial, final = 1.23309 6.5353e-12 Final line search alpha, max atom move = 1 6.5353e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88414 | 0.88414 | 0.88414 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 1.87 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.11 Other | | 0.06854 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17596 ave 17596 max 17596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17596 Ave neighs/atom = 151.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685643 -375.20957 -375.20957 11.533227 1142.6823 128.60739 -1236.69 -375.20957 0 685700 -375.34987 -375.34987 81.867648 97.758281 119.69485 28.149808 -375.34987 0 685800 -375.35241 -375.35241 -19.088354 -36.684856 -24.382928 3.8027222 -375.35241 0 685900 -375.3525 -375.3525 -1.1282777 1.8523103 -1.0632979 -4.1738455 -375.3525 0 686000 -375.35251 -375.35251 0.3573591 0.064865231 0.54364216 0.4635699 -375.35251 0 686100 -375.35251 -375.35251 0.017129132 0.13101376 -0.18184498 0.10221861 -375.35251 0 686200 -375.35251 -375.35251 -0.024085011 -0.016018585 -0.03745413 -0.018782316 -375.35251 0 686300 -375.35251 -375.35251 -0.00043846412 -0.0044929454 0.0076349409 -0.0044573878 -375.35251 0 686400 -375.35251 -375.35251 2.4849846e-06 5.5713304e-05 4.5487771e-05 -9.3746122e-05 -375.35251 0 686500 -375.35251 -375.35251 2.6179701e-05 2.2436702e-05 3.6834931e-05 1.926747e-05 -375.35251 0 686600 -375.35251 -375.35251 3.8865441e-08 4.4569622e-08 4.2731626e-08 2.9295076e-08 -375.35251 0 686647 -375.35251 -375.35251 1.0423412e-08 -1.2245024e-08 9.9301056e-09 3.3585155e-08 -375.35251 0 Loop time of 1.22926 on 1 procs for 1004 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 = -375.209565467 -375.352509561 -375.352509561 Force two-norm initial, final = 2.57655 4.92693e-11 Force max component initial, final = 1.60886 4.38075e-11 Final line search alpha, max atom move = 1 4.38075e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02227 | 0.02227 | 0.02227 | 0.0 | 1.81 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.10 Other | | 0.08633 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17604 ave 17604 max 17604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17604 Ave neighs/atom = 151.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686647 -375.33589 -375.33589 -416.05745 628.68397 288.07881 -2164.9351 -375.33589 0 686700 -375.48825 -375.48825 -198.73194 -29.420878 -268.45392 -298.32102 -375.48825 0 686800 -375.49223 -375.49223 12.457502 8.4512972 -4.3384077 33.259616 -375.49223 0 686900 -375.49234 -375.49234 1.4788115 1.9135032 0.68416393 1.8387674 -375.49234 0 687000 -375.49235 -375.49235 3.6314857 0.84520136 0.34378694 9.7054689 -375.49235 0 687100 -375.49236 -375.49236 0.16458334 0.40422295 0.83917239 -0.74964532 -375.49236 0 687200 -375.49236 -375.49236 -0.23143229 -0.28404946 -0.17294537 -0.23730204 -375.49236 0 687300 -375.49236 -375.49236 -0.015846447 -0.019865875 -0.047242779 0.019569312 -375.49236 0 687400 -375.49236 -375.49236 5.2580385e-05 7.5825556e-05 -0.00052414651 0.00060606211 -375.49236 0 687500 -375.49236 -375.49236 3.0722369e-06 3.405474e-06 7.7064164e-06 -1.8951798e-06 -375.49236 0 687600 -375.49236 -375.49236 -1.0524792e-07 -7.0183708e-08 -1.5254643e-07 -9.3013639e-08 -375.49236 0 687700 -375.49236 -375.49236 -2.6758859e-09 -4.9118624e-09 -3.4952888e-09 3.7949352e-10 -375.49236 0 687717 -375.49236 -375.49236 -5.2317743e-09 -5.0686468e-09 -2.6003795e-09 -8.0262965e-09 -375.49236 0 Loop time of 1.30606 on 1 procs for 1070 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.335886411 -375.492356079 -375.492356079 Force two-norm initial, final = 3.31283 1.29737e-11 Force max component initial, final = 2.81116 1.04478e-11 Final line search alpha, max atom move = 1 1.04478e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1597 | 1.1597 | 1.1597 | 0.0 | 88.80 Neigh | 0.029582 | 0.029582 | 0.029582 | 0.0 | 2.26 Comm | 0.025476 | 0.025476 | 0.025476 | 0.0 | 1.95 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.10 Other | | 0.08972 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 153.948 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687717 -375.47586 -375.47586 -372.23218 752.21341 170.85082 -2039.7608 -375.47586 0 687800 -375.64787 -375.64787 116.48661 182.51208 100.7869 66.160851 -375.64787 0 687900 -375.64965 -375.64965 19.755073 5.0899793 7.9974977 46.177742 -375.64965 0 688000 -375.64982 -375.64982 -0.99440473 -1.1492135 -0.92568927 -0.90831137 -375.64982 0 688100 -375.64983 -375.64983 0.0028446277 0.014769835 -0.0069540042 0.00071805262 -375.64983 0 688200 -375.64983 -375.64983 0.00055178981 0.0027926787 0.004231631 -0.0053689403 -375.64983 0 688267 -375.64983 -375.64983 0.00019759538 0.00086971877 -0.00020854522 -6.8387414e-05 -375.64983 0 Loop time of 0.634527 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 = -375.475859319 -375.649825542 -375.649825542 Force two-norm initial, final = 3.24774 1.36147e-06 Force max component initial, final = 2.64117 1.12296e-06 Final line search alpha, max atom move = 1 1.12296e-06 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57746 | 0.57746 | 0.57746 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012048 | 0.012048 | 0.012048 | 0.0 | 1.90 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.11 Other | | 0.04421 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17660 ave 17660 max 17660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17660 Ave neighs/atom = 152.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688267 -375.61204 -375.61204 -200.37316 655.30417 37.579052 -1294.0027 -375.61204 0 688300 -375.81969 -375.81969 21.851783 -16.254729 -53.673176 135.48325 -375.81969 0 688400 -375.82747 -375.82747 -2.7434904 -0.097977776 -1.5372308 -6.5952627 -375.82747 0 688500 -375.82784 -375.82784 -14.232071 -17.048011 -10.155061 -15.493141 -375.82784 0 688600 -375.82786 -375.82786 -0.67574491 -1.4413568 -0.51164769 -0.074230183 -375.82786 0 688700 -375.82786 -375.82786 0.0063845774 0.028930485 -0.010322161 0.00054540727 -375.82786 0 688730 -375.82786 -375.82786 -0.00027341006 0.002016977 0.00016408973 -0.0030012969 -375.82786 0 Loop time of 0.536078 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.6120432 -375.827857192 -375.827857192 Force two-norm initial, final = 2.58027 7.43889e-06 Force max component initial, final = 1.67253 3.88025e-06 Final line search alpha, max atom move = 1 3.88025e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4878 | 0.4878 | 0.4878 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010225 | 0.010225 | 0.010225 | 0.0 | 1.91 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.10 Other | | 0.03741 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688730 -375.7725 -375.7725 -4.8012459 826.39439 -158.87005 -681.92808 -375.7725 0 688800 -375.99604 -375.99604 25.205142 -8.7980294 59.794562 24.618893 -375.99604 0 688900 -375.99806 -375.99806 -5.3976346 -7.4039498 -2.7085479 -6.0804061 -375.99806 0 689000 -375.99868 -375.99868 0.77973238 2.9829109 -4.4594139 3.8157002 -375.99868 0 689100 -375.99869 -375.99869 1.7950122 1.885914 1.215089 2.2840335 -375.99869 0 689200 -375.99869 -375.99869 0.086511785 0.10097957 0.093657912 0.064897877 -375.99869 0 689300 -375.99869 -375.99869 0.019602005 0.01087303 0.0086239722 0.039309014 -375.99869 0 689400 -375.99869 -375.99869 0.0049311079 0.01517778 0.0036873911 -0.0040718478 -375.99869 0 689500 -375.99869 -375.99869 -3.071573e-05 -0.0014613924 0.00067039202 0.00069885319 -375.99869 0 689590 -375.99869 -375.99869 2.8081757e-07 -2.4104374e-06 -4.1987938e-06 7.4516839e-06 -375.99869 0 Loop time of 1.01724 on 1 procs for 860 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 = -375.772502113 -375.998686117 -375.998686117 Force two-norm initial, final = 2.27824 1.19562e-08 Force max component initial, final = 1.06751 9.61209e-09 Final line search alpha, max atom move = 1 9.61209e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92725 | 0.92725 | 0.92725 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 1.83 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.10 Other | | 0.07023 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689590 -375.96595 -375.96595 79.18986 163.20293 -191.12984 265.49649 -375.96595 0 689600 -376.1502 -376.1502 1986.3397 588.16401 2620.5697 2750.2853 -376.1502 0 689700 -376.18591 -376.18591 -14.52366 -4.6115213 -16.127791 -22.831668 -376.18591 0 689800 -376.1881 -376.1881 -6.2421797 -7.3188949 -7.092578 -4.3150661 -376.1881 0 689900 -376.18836 -376.18836 -1.8450068 -2.523755 -1.9372097 -1.0740555 -376.18836 0 690000 -376.18836 -376.18836 -0.12294733 0.40505397 -0.016001896 -0.75789408 -376.18836 0 690100 -376.18836 -376.18836 -0.0024351549 -0.0019592632 -0.0035183061 -0.0018278953 -376.18836 0 690118 -376.18836 -376.18836 -0.005908128 -0.0066145622 -0.006463789 -0.0046460326 -376.18836 0 Loop time of 0.604414 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.965952928 -376.188357517 -376.188357517 Force two-norm initial, final = 1.85293 1.35519e-05 Force max component initial, final = 0.583939 8.55666e-06 Final line search alpha, max atom move = 1 8.55666e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55015 | 0.55015 | 0.55015 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011413 | 0.011413 | 0.011413 | 0.0 | 1.89 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.11 Other | | 0.04207 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690118 -376.14956 -376.14956 -150.36204 -897.51312 -198.13755 644.56456 -376.14956 0 690200 -376.35434 -376.35434 168.05096 272.53016 -33.796178 265.4189 -376.35434 0 690300 -376.35655 -376.35655 -60.616464 -109.60994 -28.959183 -43.280271 -376.35655 0 690400 -376.35687 -376.35687 1.3940111 2.0782818 0.75819374 1.3455578 -376.35687 0 690500 -376.35687 -376.35687 -0.57074488 -0.076031684 -1.183836 -0.45236694 -376.35687 0 690600 -376.35687 -376.35687 0.046441088 0.024108847 0.061372176 0.053842239 -376.35687 0 690700 -376.35687 -376.35687 5.2172507e-06 7.8917504e-05 -0.00029195 0.00022868425 -376.35687 0 690800 -376.35687 -376.35687 -5.2432087e-07 -9.144155e-06 1.7846506e-05 -1.0275314e-05 -376.35687 0 690900 -376.35687 -376.35687 -4.5968521e-09 -2.4891312e-08 -6.2036236e-08 7.3136992e-08 -376.35687 0 691000 -376.35687 -376.35687 -2.4256188e-10 5.6580814e-10 1.277607e-10 -1.4212545e-09 -376.35687 0 691100 -376.35687 -376.35687 -2.599338e-10 -6.0657311e-10 -5.1443943e-10 3.4121114e-10 -376.35687 0 691106 -376.35687 -376.35687 2.3564859e-10 1.2650255e-09 -2.0465789e-10 -3.5342183e-10 -376.35687 0 Loop time of 1.18931 on 1 procs for 988 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 = -376.149561587 -376.356873866 -376.356873866 Force two-norm initial, final = 2.19957 2.78185e-12 Force max component initial, final = 1.15909 1.63766e-12 Final line search alpha, max atom move = 1 1.63766e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0684 | 1.0684 | 1.0684 | 0.0 | 89.83 Neigh | 0.013881 | 0.013881 | 0.013881 | 0.0 | 1.17 Comm | 0.02303 | 0.02303 | 0.02303 | 0.0 | 1.94 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.11 Other | | 0.08249 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17590 ave 17590 max 17590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17590 Ave neighs/atom = 151.638 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691106 -376.31696 -376.31696 171.17161 -632.80041 -82.052666 1228.3679 -376.31696 0 691200 -376.48647 -376.48647 -7.1013811 -0.1746303 -6.6705759 -14.458937 -376.48647 0 691300 -376.48701 -376.48701 15.437175 16.983704 22.322902 7.0049183 -376.48701 0 691400 -376.48704 -376.48704 -0.39947412 -0.64468245 0.058615445 -0.61235534 -376.48704 0 691500 -376.48704 -376.48704 0.071455649 0.056816495 0.061485137 0.096065316 -376.48704 0 691600 -376.48704 -376.48704 0.00034491711 0.0010910943 0.00022862175 -0.00028496473 -376.48704 0 691700 -376.48704 -376.48704 4.4903567e-07 -1.4820938e-05 4.7353119e-06 1.1432733e-05 -376.48704 0 691800 -376.48704 -376.48704 3.4443611e-08 -6.0602934e-08 7.8895252e-08 8.5038516e-08 -376.48704 0 691890 -376.48704 -376.48704 4.0708337e-09 2.9538672e-09 5.605018e-09 3.6536159e-09 -376.48704 0 Loop time of 0.930511 on 1 procs for 784 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 = -376.316958268 -376.487039452 -376.487039452 Force two-norm initial, final = 2.28606 1.1035e-11 Force max component initial, final = 1.58594 7.24261e-12 Final line search alpha, max atom move = 1 7.24261e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83733 | 0.83733 | 0.83733 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024201 | 0.024201 | 0.024201 | 0.0 | 2.60 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.10 Other | | 0.06792 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691890 -376.38322 -376.38322 100.20134 -1218.1122 -142.12427 1660.8405 -376.38322 0 691900 -376.48674 -376.48674 735.44575 -292.12972 2018.044 480.42301 -376.48674 0 692000 -376.51869 -376.51869 7.6252573 5.8600039 -0.18458786 17.200356 -376.51869 0 692100 -376.51878 -376.51878 -0.020083692 -0.23282855 0.34890865 -0.17633117 -376.51878 0 692200 -376.51878 -376.51878 0.24210024 0.3940108 0.57353654 -0.24124663 -376.51878 0 692300 -376.51878 -376.51878 -0.00080550046 0.0030549036 -0.020131542 0.014660137 -376.51878 0 692400 -376.51878 -376.51878 -0.0028100595 -0.0024080773 -0.0036935569 -0.0023285443 -376.51878 0 692500 -376.51878 -376.51878 -1.8070525e-07 -2.0954111e-07 -3.4081844e-07 8.2437962e-09 -376.51878 0 692600 -376.51878 -376.51878 -1.9944993e-08 -1.9054277e-07 8.0892433e-08 4.9815358e-08 -376.51878 0 692700 -376.51878 -376.51878 1.0550894e-09 9.3950353e-10 -3.7672541e-09 5.9930189e-09 -376.51878 0 692702 -376.51878 -376.51878 -8.5892396e-10 -7.228659e-09 -8.8798518e-10 5.5398723e-09 -376.51878 0 Loop time of 0.967568 on 1 procs for 812 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 = -376.383224283 -376.518776524 -376.518776524 Force two-norm initial, final = 2.89282 1.23035e-11 Force max component initial, final = 2.14478 9.36423e-12 Final line search alpha, max atom move = 1 9.36423e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86212 | 0.86212 | 0.86212 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027076 | 0.027076 | 0.027076 | 0.0 | 2.80 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.10 Other | | 0.07721 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692702 -376.56766 -376.56766 12.076275 165.07615 48.333473 -177.1808 -376.56766 0 692800 -376.59608 -376.59608 -7.8774029 -6.8292761 -2.0445042 -14.758428 -376.59608 0 692900 -376.59642 -376.59642 -8.5152286 -6.1017916 -12.788574 -6.6553206 -376.59642 0 693000 -376.59647 -376.59647 -0.28213872 -0.40216698 -0.60222549 0.1579763 -376.59647 0 693100 -376.59647 -376.59647 0.41340496 0.58853463 0.87945089 -0.22777062 -376.59647 0 693164 -376.59647 -376.59647 -0.00078635838 0.0036450235 -0.0070256549 0.0010215562 -376.59647 0 Loop time of 0.543372 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.567655196 -376.596469102 -376.596469102 Force two-norm initial, final = 0.695286 1.26452e-05 Force max component initial, final = 0.228857 9.06615e-06 Final line search alpha, max atom move = 1 9.06615e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49156 | 0.49156 | 0.49156 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010309 | 0.010309 | 0.010309 | 0.0 | 1.90 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.15 Other | | 0.04061 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693164 -376.50359 -376.50359 303.82341 -1037.8722 108.84196 1840.5005 -376.50359 0 693200 -376.58909 -376.58909 -12.154444 -50.100899 69.940117 -56.30255 -376.58909 0 693300 -376.59638 -376.59638 5.1853689 17.285157 -18.106545 16.377495 -376.59638 0 693400 -376.597 -376.597 -6.4390771 2.9517341 3.0935696 -25.362535 -376.597 0 693500 -376.59703 -376.59703 -0.75161096 -0.63188188 -0.18733433 -1.4356167 -376.59703 0 693600 -376.59703 -376.59703 -0.47937774 -0.17660663 -0.81927719 -0.44224939 -376.59703 0 693700 -376.59703 -376.59703 -0.2691279 -0.63316048 -0.11208629 -0.062136925 -376.59703 0 693759 -376.59703 -376.59703 0.058515591 0.093749023 0.059185081 0.022612668 -376.59703 0 Loop time of 0.701148 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.503585877 -376.597033041 -376.597033041 Force two-norm initial, final = 2.86021 0.000166728 Force max component initial, final = 2.37598 0.000121159 Final line search alpha, max atom move = 1 0.000121159 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63802 | 0.63802 | 0.63802 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014488 | 0.014488 | 0.014488 | 0.0 | 2.07 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.11 Other | | 0.04776 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693759 -376.56885 -376.56885 215.91448 -638.54377 54.8511 1231.4361 -376.56885 0 693800 -376.62272 -376.62272 55.969278 -31.863492 152.01059 47.760737 -376.62272 0 693900 -376.62549 -376.62549 -65.623207 -50.701787 -87.753995 -58.413838 -376.62549 0 694000 -376.62565 -376.62565 -2.7857823 -0.9448232 -4.2854528 -3.1270709 -376.62565 0 694100 -376.62565 -376.62565 0.06760822 -0.10159701 0.036173871 0.2682478 -376.62565 0 694141 -376.62565 -376.62565 -0.0015300378 0.027280518 -0.021940512 -0.0099301197 -376.62565 0 Loop time of 0.439335 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.568845835 -376.625649208 -376.625649208 Force two-norm initial, final = 1.94723 6.46346e-05 Force max component initial, final = 1.58827 3.52314e-05 Final line search alpha, max atom move = 1 3.52314e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39871 | 0.39871 | 0.39871 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085316 | 0.0085316 | 0.0085316 | 0.0 | 1.94 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.10 Other | | 0.03156 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17774 ave 17774 max 17774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17774 Ave neighs/atom = 153.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694141 -376.63509 -376.63509 -53.783487 -540.32226 -165.02249 543.99428 -376.63509 0 694200 -376.67389 -376.67389 -91.494213 -78.894575 -249.90316 54.315095 -376.67389 0 694300 -376.6747 -376.6747 3.1943987 0.40795707 5.5550733 3.6201658 -376.6747 0 694400 -376.67474 -376.67474 -0.098747807 -0.20320054 0.31925855 -0.41230143 -376.67474 0 694500 -376.67474 -376.67474 0.009086493 -0.037185007 -0.052038261 0.11648275 -376.67474 0 694600 -376.67474 -376.67474 3.0138996e-05 3.3193615e-05 1.3659091e-05 4.3564281e-05 -376.67474 0 694700 -376.67474 -376.67474 4.2161259e-07 3.0702499e-07 4.4348726e-07 5.1432552e-07 -376.67474 0 694779 -376.67474 -376.67474 1.4964854e-09 -1.7581334e-10 7.1046789e-09 -2.4394095e-09 -376.67474 0 Loop time of 0.755616 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.635086897 -376.674744652 -376.674744652 Force two-norm initial, final = 1.27224 1.08671e-11 Force max component initial, final = 0.701365 9.1555e-12 Final line search alpha, max atom move = 1 9.1555e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68595 | 0.68595 | 0.68595 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014643 | 0.014643 | 0.014643 | 0.0 | 1.94 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.11 Other | | 0.05411 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694779 -376.73215 -376.73215 472.69487 1074.7405 25.803781 317.54028 -376.73215 0 694800 -376.76184 -376.76184 -48.60139 65.241986 -297.74065 86.694491 -376.76184 0 694900 -376.76362 -376.76362 -8.4377694 7.2297656 3.1807511 -35.723825 -376.76362 0 695000 -376.76369 -376.76369 0.12864149 0.20254337 -0.059139997 0.24252108 -376.76369 0 695099 -376.76369 -376.76369 -0.00075423273 0.0012909605 -0.0009334495 -0.0026202092 -376.76369 0 Loop time of 0.372589 on 1 procs for 320 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 = -376.732145393 -376.763686368 -376.763686368 Force two-norm initial, final = 1.63225 1.37499e-05 Force max component initial, final = 1.38513 5.35453e-06 Final line search alpha, max atom move = 1 5.35453e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33826 | 0.33826 | 0.33826 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074017 | 0.0074017 | 0.0074017 | 0.0 | 1.99 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.10 Other | | 0.02648 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17712 ave 17712 max 17712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17712 Ave neighs/atom = 152.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695099 -376.77491 -376.77491 44.612926 674.9461 -41.105786 -500.00153 -376.77491 0 695100 -376.77732 -376.77732 -177.89118 -419.53353 -256.51788 142.37787 -376.77732 0 695200 -376.81563 -376.81563 0.4859436 4.9754686 -0.38369498 -3.1339428 -376.81563 0 695300 -376.81567 -376.81567 0.19203517 0.4962494 0.57586052 -0.49600441 -376.81567 0 695400 -376.81567 -376.81567 0.1039965 0.11411929 0.39512891 -0.19725871 -376.81567 0 695500 -376.81567 -376.81567 -0.078493373 -0.16274235 -0.09018011 0.017442346 -376.81567 0 695600 -376.81567 -376.81567 -0.27644575 -0.21305335 -0.38130324 -0.23498067 -376.81567 0 695700 -376.81567 -376.81567 -0.049210579 -0.025272677 -0.080775392 -0.041583669 -376.81567 0 695800 -376.81567 -376.81567 -0.028780842 -0.027837685 -0.016697998 -0.041806844 -376.81567 0 695900 -376.81567 -376.81567 -1.8763289e-06 -0.00010211047 3.6804047e-05 5.9677435e-05 -376.81567 0 696000 -376.81567 -376.81567 1.0523793e-08 -8.9537607e-08 -4.1988613e-08 1.630976e-07 -376.81567 0 696100 -376.81567 -376.81567 3.7462139e-10 -2.5177871e-09 -2.1585994e-09 5.8002507e-09 -376.81567 0 696120 -376.81567 -376.81567 -6.6071941e-09 -5.5287618e-09 -7.982635e-09 -6.3101855e-09 -376.81567 0 Loop time of 1.18668 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.774913158 -376.815670532 -376.815670532 Force two-norm initial, final = 1.31153 1.5058e-11 Force max component initial, final = 0.8708 1.03046e-11 Final line search alpha, max atom move = 1 1.03046e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0774 | 1.0774 | 1.0774 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022809 | 0.022809 | 0.022809 | 0.0 | 1.92 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0017972 | 0.0017972 | 0.0017972 | 0.0 | 0.15 Other | | 0.08443 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696120 -376.71284 -376.71284 343.10157 1544.5662 -47.929038 -467.33245 -376.71284 0 696200 -376.80103 -376.80103 -4.6551536 -49.228632 -38.552383 73.815555 -376.80103 0 696300 -376.8014 -376.8014 -0.93223377 -3.6093967 2.0229951 -1.2102998 -376.8014 0 696400 -376.8014 -376.8014 -0.0020535092 0.25191361 -0.28536157 0.027287425 -376.8014 0 696480 -376.8014 -376.8014 0.0037782606 0.0047479258 0.00052792303 0.0060589329 -376.8014 0 Loop time of 0.43214 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.712841309 -376.801402049 -376.801402049 Force two-norm initial, final = 2.22555 3.46268e-05 Force max component initial, final = 1.99347 1.52088e-05 Final line search alpha, max atom move = 1 1.52088e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39474 | 0.39474 | 0.39474 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081112 | 0.0081112 | 0.0081112 | 0.0 | 1.88 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.10 Other | | 0.02881 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17782 ave 17782 max 17782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17782 Ave neighs/atom = 153.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696480 -376.53276 -376.53276 542.51399 1812.1887 178.53728 -363.18399 -376.53276 0 696500 -376.66712 -376.66712 91.183673 67.226695 15.011825 191.3125 -376.66712 0 696600 -376.68537 -376.68537 5.3291 22.46868 -11.484373 5.0029932 -376.68537 0 696700 -376.6862 -376.6862 -14.512288 -41.867553 -3.0573161 1.388006 -376.6862 0 696800 -376.68629 -376.68629 -1.9452183 -2.2290065 -9.6438012 6.0371527 -376.68629 0 696900 -376.68633 -376.68633 -1.5134243 -1.8429403 -2.5449066 -0.15242596 -376.68633 0 697000 -376.68633 -376.68633 -0.64550261 -0.77646203 -0.74010203 -0.41994376 -376.68633 0 697100 -376.68633 -376.68633 -0.42415868 -0.012798119 -0.60839096 -0.65128697 -376.68633 0 697200 -376.68633 -376.68633 0.030457992 -0.11299432 -0.21081718 0.41518548 -376.68633 0 697300 -376.68633 -376.68633 -0.0033921954 0.0074687449 -0.021795133 0.0041498023 -376.68633 0 697400 -376.68633 -376.68633 -0.0011199232 0.00082620525 0.00092228417 -0.0051082591 -376.68633 0 697441 -376.68633 -376.68633 -0.00023729932 -0.00031585109 0.0001704836 -0.00056653046 -376.68633 0 Loop time of 1.14919 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.532759412 -376.686330679 -376.686330679 Force two-norm initial, final = 2.59519 1.25202e-06 Force max component initial, final = 2.34145 7.34786e-07 Final line search alpha, max atom move = 1 7.34786e-07 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 89.95 Neigh | 0.015438 | 0.015438 | 0.015438 | 0.0 | 1.34 Comm | 0.021764 | 0.021764 | 0.021764 | 0.0 | 1.89 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.10 Other | | 0.07699 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17984 ave 17984 max 17984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17984 Ave neighs/atom = 155.034 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697441 -376.27253 -376.27253 1064.8008 2118.2975 577.61491 498.48991 -376.27253 0 697500 -376.54469 -376.54469 -617.874 -881.50482 -627.48157 -344.63562 -376.54469 0 697600 -376.7169 -376.7169 -16.685039 -58.216532 -0.6971449 8.8585582 -376.7169 0 697700 -376.71831 -376.71831 7.6982136 -2.178482 22.50011 2.7730126 -376.71831 0 697800 -376.71833 -376.71833 -3.5211495 -11.394494 6.7150927 -5.8840467 -376.71833 0 697900 -376.71834 -376.71834 -0.1868701 -0.34345519 -1.3606231 1.143468 -376.71834 0 698000 -376.71834 -376.71834 -0.10766873 -0.13265308 -0.08715258 -0.10320053 -376.71834 0 698100 -376.71834 -376.71834 -0.0077047581 -0.006349395 -0.03981857 0.023053691 -376.71834 0 698200 -376.71834 -376.71834 -0.01235856 0.0043280335 -0.0053976158 -0.036006096 -376.71834 0 698300 -376.71834 -376.71834 -0.00010926373 -0.00010397709 -0.00013657674 -8.7237374e-05 -376.71834 0 698400 -376.71834 -376.71834 -2.4423737e-06 -7.1122789e-06 4.1220273e-06 -4.3368695e-06 -376.71834 0 698473 -376.71834 -376.71834 -2.1836328e-08 -2.8459085e-08 5.2005575e-08 -8.9055476e-08 -376.71834 0 Loop time of 1.21554 on 1 procs for 1032 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 = -376.272528241 -376.718335968 -376.718335968 Force two-norm initial, final = 3.23677 1.66489e-10 Force max component initial, final = 2.73312 1.14582e-10 Final line search alpha, max atom move = 1 1.14582e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1043 | 1.1043 | 1.1043 | 0.0 | 90.85 Neigh | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.03 Comm | 0.023023 | 0.023023 | 0.023023 | 0.0 | 1.89 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.11 Other | | 0.08631 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17526 ave 17526 max 17526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17526 Ave neighs/atom = 151.086 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698473 -376.28034 -376.28034 1119.7569 1132.9641 473.90172 1752.4048 -376.28034 0 698500 -376.52461 -376.52461 -130.30251 -7.1361845 -352.02078 -31.750567 -376.52461 0 698600 -376.5445 -376.5445 23.434108 51.620042 43.988126 -25.305843 -376.5445 0 698700 -376.545 -376.545 -22.835284 -37.275038 2.5201914 -33.751004 -376.545 0 698800 -376.54503 -376.54503 -0.6670358 -5.4080793 0.80618048 2.6007914 -376.54503 0 698900 -376.54505 -376.54505 1.2149711 1.2353889 0.70369336 1.7058309 -376.54505 0 699000 -376.54506 -376.54506 0.44896832 0.60872286 0.23751991 0.5006622 -376.54506 0 699100 -376.54506 -376.54506 -0.021840375 0.27382967 0.031742469 -0.37109326 -376.54506 0 699200 -376.54506 -376.54506 -0.017159369 -0.016550275 -0.059355937 0.024428105 -376.54506 0 699300 -376.54506 -376.54506 -0.0013041675 -0.00060544426 -0.0016342008 -0.0016728576 -376.54506 0 699400 -376.54506 -376.54506 -5.5384596e-07 -8.8207413e-07 -1.3663739e-07 -6.4282634e-07 -376.54506 0 699500 -376.54506 -376.54506 1.4418445e-08 3.1800965e-07 -1.938168e-08 -2.5537264e-07 -376.54506 0 699600 -376.54506 -376.54506 1.1150904e-08 -2.7107836e-08 4.1731006e-08 1.8829541e-08 -376.54506 0 699648 -376.54506 -376.54506 7.6322084e-10 3.1632208e-10 5.276408e-10 1.4456997e-09 -376.54506 0 Loop time of 1.66611 on 1 procs for 1175 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 = -376.280341537 -376.545055429 -376.545055429 Force two-norm initial, final = 3.19962 3.13685e-12 Force max component initial, final = 2.2596 1.86793e-12 Final line search alpha, max atom move = 1 1.86793e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.536 | 1.536 | 1.536 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026593 | 0.026593 | 0.026593 | 0.0 | 1.60 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.02 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.09 Other | | 0.1018 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17828 ave 17828 max 17828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17828 Ave neighs/atom = 153.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699648 -376.0115 -376.0115 1249.1365 306.6696 556.66826 2884.0718 -376.0115 0 699700 -376.29045 -376.29045 266.19402 503.41521 -133.46985 428.63671 -376.29045 0 699800 -376.31124 -376.31124 17.621169 26.591595 -8.323606 34.595518 -376.31124 0 699900 -376.32044 -376.32044 -2.3477284 7.2521707 -5.3944679 -8.900888 -376.32044 0 700000 -376.32058 -376.32058 -2.0073273 -3.4435176 2.5769099 -5.1553742 -376.32058 0 700100 -376.32062 -376.32062 1.086649 9.2309663 -2.2419477 -3.7290715 -376.32062 0 700200 -376.32063 -376.32063 -2.26478 -1.1319337 -0.58002157 -5.0823849 -376.32063 0 700300 -376.32063 -376.32063 -0.43647132 -0.33201095 -0.46290253 -0.5145005 -376.32063 0 700400 -376.32063 -376.32063 -0.01765366 -0.021163976 -0.033499073 0.0017020703 -376.32063 0 700500 -376.32063 -376.32063 -0.00055762321 -0.0013848031 -0.00037114854 8.3081994e-05 -376.32063 0 700600 -376.32063 -376.32063 -0.00022076398 -0.00019540002 -0.00017302275 -0.00029386916 -376.32063 0 700700 -376.32063 -376.32063 7.9667985e-07 -4.5083987e-07 1.1568485e-05 -8.7276055e-06 -376.32063 0 700715 -376.32063 -376.32063 5.1637586e-07 5.245141e-06 -4.5674063e-06 8.7139292e-07 -376.32063 0 Loop time of 1.27867 on 1 procs for 1067 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 = -376.011500342 -376.320634697 -376.320634697 Force two-norm initial, final = 4.23022 1.03707e-08 Force max component initial, final = 3.72178 6.78975e-09 Final line search alpha, max atom move = 1 6.78975e-09 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1609 | 1.1609 | 1.1609 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02309 | 0.02309 | 0.02309 | 0.0 | 1.81 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.10 Other | | 0.09326 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700715 -375.9656 -375.9656 984.26682 -341.70823 245.98791 3048.5208 -375.9656 0 700800 -376.19345 -376.19345 -219.50732 -391.21884 -165.56814 -101.73498 -376.19345 0 700900 -376.196 -376.196 -0.21195474 -5.2599807 -4.7246028 9.3487193 -376.196 0 701000 -376.19606 -376.19606 0.11854057 -0.88581817 0.55170805 0.68973182 -376.19606 0 701100 -376.19606 -376.19606 -0.060538683 -0.050417138 -0.079102516 -0.052096395 -376.19606 0 701200 -376.19606 -376.19606 -0.0039382814 -0.0031212362 -0.0041747847 -0.0045188233 -376.19606 0 701300 -376.19606 -376.19606 -2.051721e-06 1.9194498e-06 -6.6498311e-06 -1.4247817e-06 -376.19606 0 701400 -376.19606 -376.19606 -2.7513154e-08 -1.3685587e-07 -1.3214536e-07 1.8646177e-07 -376.19606 0 701421 -376.19606 -376.19606 -4.305154e-10 -2.0519056e-09 7.1242225e-10 4.7937094e-11 -376.19606 0 Loop time of 0.851835 on 1 procs for 706 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.965599278 -376.196062724 -376.196062724 Force two-norm initial, final = 4.30413 2.41291e-11 Force max component initial, final = 3.94648 1.09383e-11 Final line search alpha, max atom move = 1 1.09383e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77898 | 0.77898 | 0.77898 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01516 | 0.01516 | 0.01516 | 0.0 | 1.78 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.10 Other | | 0.05668 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17672 ave 17672 max 17672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17672 Ave neighs/atom = 152.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701421 -375.89788 -375.89788 1093.2523 -54.764711 313.25711 3021.2645 -375.89788 0 701500 -376.05301 -376.05301 -9.5527317 -40.603525 -2.7138304 14.659161 -376.05301 0 701600 -376.05337 -376.05337 -2.0647925 -5.7552031 -0.20257203 -0.23660222 -376.05337 0 701700 -376.05339 -376.05339 0.69658888 0.64409046 0.25233336 1.1933428 -376.05339 0 701800 -376.05339 -376.05339 -0.037500565 -0.036774582 -0.040530935 -0.035196178 -376.05339 0 701900 -376.05339 -376.05339 3.6348669e-05 -0.0005798618 0.00083214965 -0.00014324185 -376.05339 0 702000 -376.05339 -376.05339 1.9833856e-05 1.6597202e-05 2.536798e-05 1.7536387e-05 -376.05339 0 702039 -376.05339 -376.05339 -9.1787341e-07 -1.5557568e-06 -7.0847603e-07 -4.8938738e-07 -376.05339 0 Loop time of 0.757448 on 1 procs for 618 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 = -375.897884252 -376.053394902 -376.053394902 Force two-norm initial, final = 4.23308 2.47188e-09 Force max component initial, final = 3.91846 2.02322e-09 Final line search alpha, max atom move = 1 2.02322e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69561 | 0.69561 | 0.69561 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01365 | 0.01365 | 0.01365 | 0.0 | 1.80 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.09 Other | | 0.04734 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17592 ave 17592 max 17592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17592 Ave neighs/atom = 151.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702039 -375.80534 -375.80534 972.04183 -72.165596 511.72155 2476.5695 -375.80534 0 702100 -375.92664 -375.92664 -24.403568 -13.78683 -46.89874 -12.525135 -375.92664 0 702200 -375.92721 -375.92721 -23.678182 -10.929752 -33.533334 -26.57146 -375.92721 0 702300 -375.92724 -375.92724 0.15028423 -0.14546281 0.35679701 0.23951849 -375.92724 0 702400 -375.92724 -375.92724 0.012711043 0.020832409 -0.034462536 0.051763255 -375.92724 0 702500 -375.92724 -375.92724 2.8046727e-05 0.001906688 -0.0016853692 -0.00013717855 -375.92724 0 702519 -375.92724 -375.92724 0.00061679701 0.0011186846 -0.00096224093 0.0016939474 -375.92724 0 Loop time of 0.677966 on 1 procs for 480 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 = -375.805337541 -375.927244397 -375.927244397 Force two-norm initial, final = 3.57181 3.16116e-06 Force max component initial, final = 3.21738 2.20055e-06 Final line search alpha, max atom move = 1 2.20055e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62986 | 0.62986 | 0.62986 | 0.0 | 92.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010169 | 0.010169 | 0.010169 | 0.0 | 1.50 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.09 Other | | 0.03722 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702519 -375.71228 -375.71228 851.20878 392.65413 366.17505 1794.7972 -375.71228 0 702600 -375.80746 -375.80746 -39.735682 -6.5597014 -54.498883 -58.14846 -375.80746 0 702700 -375.80768 -375.80768 -0.52607927 -1.2214931 -2.124561 1.7678163 -375.80768 0 702800 -375.80768 -375.80768 -0.58280933 -0.087940724 -1.0257284 -0.63475883 -375.80768 0 702900 -375.80768 -375.80768 -0.0031756521 -0.00088770923 -0.031092214 0.022452967 -375.80768 0 702967 -375.80768 -375.80768 0.0034598341 0.0027397577 0.0036924485 0.0039472962 -375.80768 0 Loop time of 0.552526 on 1 procs for 448 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 = -375.712276885 -375.807679593 -375.807679593 Force two-norm initial, final = 2.71617 8.53807e-06 Force max component initial, final = 2.33474 5.14099e-06 Final line search alpha, max atom move = 1 5.14099e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50764 | 0.50764 | 0.50764 | 0.0 | 91.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095274 | 0.0095274 | 0.0095274 | 0.0 | 1.72 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.03475 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17532 ave 17532 max 17532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17532 Ave neighs/atom = 151.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702967 -375.55688 -375.55688 884.53738 1025.9102 392.11249 1235.5894 -375.55688 0 703000 -375.64258 -375.64258 70.930309 60.556106 101.40646 50.828364 -375.64258 0 703100 -375.64725 -375.64725 -1.3949872 -1.7927505 0.84026431 -3.2324753 -375.64725 0 703200 -375.64729 -375.64729 -0.2209684 -0.11312588 -0.32918052 -0.22059879 -375.64729 0 703300 -375.64729 -375.64729 -0.049144069 -0.025415438 -0.079691223 -0.042325546 -375.64729 0 703400 -375.64729 -375.64729 0.00013278515 -0.00031033575 0.00027984578 0.00042884541 -375.64729 0 703500 -375.64729 -375.64729 3.2742174e-07 9.3452588e-07 -1.8779191e-06 1.9256584e-06 -375.64729 0 703551 -375.64729 -375.64729 6.0675569e-08 1.6635477e-07 -1.0307614e-07 1.1874808e-07 -375.64729 0 Loop time of 0.712791 on 1 procs for 584 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.556881328 -375.647294574 -375.647294574 Force two-norm initial, final = 2.36792 6.01823e-10 Force max component initial, final = 1.60936 2.16515e-10 Final line search alpha, max atom move = 1 2.16515e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64696 | 0.64696 | 0.64696 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012367 | 0.012367 | 0.012367 | 0.0 | 1.73 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.10 Other | | 0.05261 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 151.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703551 -375.30146 -375.30146 496.90136 1216.9425 98.637124 175.12449 -375.30146 0 703600 -375.4292 -375.4292 118.78529 14.317938 188.03716 154.00077 -375.4292 0 703700 -375.4311 -375.4311 -2.2796369 -2.6511414 -3.9382106 -0.24955877 -375.4311 0 703800 -375.43115 -375.43115 -0.55100055 -0.53621546 -0.27816888 -0.8386173 -375.43115 0 703900 -375.43115 -375.43115 -0.40814935 -0.40384378 -0.42166024 -0.39894403 -375.43115 0 704000 -375.43115 -375.43115 -0.0097711841 -0.048347921 0.035896635 -0.016862267 -375.43115 0 704100 -375.43115 -375.43115 0.010053871 0.0031292711 0.016872687 0.010159654 -375.43115 0 704200 -375.43115 -375.43115 -5.5898405e-06 -3.3599846e-05 2.4474e-05 -7.6436755e-06 -375.43115 0 704300 -375.43115 -375.43115 8.875912e-08 8.7345244e-08 3.9492886e-08 1.3943923e-07 -375.43115 0 704400 -375.43115 -375.43115 7.0571605e-09 7.087981e-09 1.0269641e-08 3.8138599e-09 -375.43115 0 704423 -375.43115 -375.43115 -5.3208852e-10 -3.5322147e-09 3.8396453e-09 -1.9036961e-09 -375.43115 0 Loop time of 1.02191 on 1 procs for 872 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 = -375.301457687 -375.431154774 -375.431154774 Force two-norm initial, final = 1.86768 7.50315e-12 Force max component initial, final = 1.58731 5.00934e-12 Final line search alpha, max atom move = 1 5.00934e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92673 | 0.92673 | 0.92673 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01838 | 0.01838 | 0.01838 | 0.0 | 1.80 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.10 Other | | 0.07563 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704423 -375.0856 -375.0856 435.40502 1422.4025 54.390471 -170.5779 -375.0856 0 704500 -375.27448 -375.27448 83.113504 62.050173 97.824831 89.465509 -375.27448 0 704600 -375.27515 -375.27515 -0.47736693 -1.282934 -5.8689808 5.719814 -375.27515 0 704700 -375.27517 -375.27517 0.078510486 0.0727997 0.15134745 0.01138431 -375.27517 0 704800 -375.27517 -375.27517 0.00017372843 -0.00082585218 0.0020659985 -0.00071896108 -375.27517 0 704858 -375.27517 -375.27517 8.4301854e-05 0.0006022958 -0.00039268985 4.3299606e-05 -375.27517 0 Loop time of 0.585607 on 1 procs for 435 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 = -375.085598563 -375.275171352 -375.275171352 Force two-norm initial, final = 2.23396 1.21908e-06 Force max component initial, final = 1.85567 7.8502e-07 Final line search alpha, max atom move = 1 7.8502e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54101 | 0.54101 | 0.54101 | 0.0 | 92.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097992 | 0.0097992 | 0.0097992 | 0.0 | 1.67 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.09 Other | | 0.03422 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17582 ave 17582 max 17582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17582 Ave neighs/atom = 151.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704858 -375.02968 -375.02968 158.67793 902.76502 132.06417 -558.79539 -375.02968 0 704900 -375.19552 -375.19552 -37.678791 168.14326 -96.919192 -184.26044 -375.19552 0 705000 -375.19921 -375.19921 4.7382757 7.885405 -12.327715 18.657137 -375.19921 0 705100 -375.19945 -375.19945 20.622171 32.522428 -0.043656205 29.387742 -375.19945 0 705200 -375.19947 -375.19947 0.47732486 0.96774943 1.0646417 -0.60041658 -375.19947 0 705300 -375.19947 -375.19947 0.00084217415 0.0045748091 -0.0093455454 0.0072972588 -375.19947 0 705393 -375.19947 -375.19947 1.2848153e-05 0.00044069346 -0.00013591578 -0.00026623323 -375.19947 0 Loop time of 0.608502 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.029680991 -375.199471702 -375.199471702 Force two-norm initial, final = 1.99065 6.9816e-07 Force max component initial, final = 1.17769 5.74613e-07 Final line search alpha, max atom move = 1 5.74613e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55387 | 0.55387 | 0.55387 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011219 | 0.011219 | 0.011219 | 0.0 | 1.84 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.12 Other | | 0.0426 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17584 ave 17584 max 17584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17584 Ave neighs/atom = 151.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705393 -375.05876 -375.05876 22.491223 735.05354 134.1298 -801.70967 -375.05876 0 705400 -375.16946 -375.16946 325.83951 218.72546 1132.7511 -373.95802 -375.16946 0 705500 -375.20584 -375.20584 3.1898663 9.2561146 -4.1836426 4.4971269 -375.20584 0 705600 -375.20618 -375.20618 -0.9085055 1.7450274 -1.596338 -2.8742059 -375.20618 0 705700 -375.20618 -375.20618 -1.2820174 -1.8835193 -1.2631578 -0.69937525 -375.20618 0 705800 -375.20618 -375.20618 -0.032214932 0.098324246 -0.027540675 -0.16742837 -375.20618 0 705900 -375.20618 -375.20618 -0.0051105011 -0.0033590722 -0.007675032 -0.0042973991 -375.20618 0 706000 -375.20618 -375.20618 -0.0039584356 0.00035430216 -0.0072579282 -0.0049716806 -375.20618 0 706100 -375.20618 -375.20618 -3.1830679e-05 2.7066135e-05 -0.00015025001 2.7691841e-05 -375.20618 0 706107 -375.20618 -375.20618 0.00043320157 0.00036770406 0.00049898416 0.0004329165 -375.20618 0 Loop time of 0.83678 on 1 procs for 714 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 = -375.058757985 -375.206183335 -375.206183335 Force two-norm initial, final = 2.10981 1.19833e-06 Force max component initial, final = 1.04526 6.49934e-07 Final line search alpha, max atom move = 1 6.49934e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76571 | 0.76571 | 0.76571 | 0.0 | 91.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 1.78 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.10 Other | | 0.0552 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706107 -375.08044 -375.08044 -426.47943 52.796271 2.1068231 -1334.3414 -375.08044 0 706200 -375.23131 -375.23131 -250.99985 -200.83712 -198.16318 -353.99925 -375.23131 0 706300 -375.23807 -375.23807 -134.60309 -76.790642 -138.43129 -188.58734 -375.23807 0 706400 -375.23838 -375.23838 -39.363131 -10.439615 -48.150141 -59.499639 -375.23838 0 706500 -375.23843 -375.23843 -0.95095589 0.61716167 -1.4448677 -2.0251616 -375.23843 0 706600 -375.23843 -375.23843 0.50363313 1.077784 0.017689558 0.4154258 -375.23843 0 706700 -375.23843 -375.23843 0.20858933 0.16147723 0.11451199 0.34977879 -375.23843 0 706800 -375.23843 -375.23843 0.027950938 0.036108367 0.10856251 -0.060818067 -375.23843 0 706900 -375.23843 -375.23843 -0.00054379617 -0.001271122 -0.00072729574 0.00036702923 -375.23843 0 707000 -375.23843 -375.23843 -0.00033272174 -0.0003645483 -0.00013824514 -0.00049537178 -375.23843 0 707045 -375.23843 -375.23843 2.6727945e-05 3.7710128e-05 3.0156447e-05 1.2317261e-05 -375.23843 0 Loop time of 1.07488 on 1 procs for 938 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 = -375.080436997 -375.2384327 -375.2384327 Force two-norm initial, final = 2.38001 6.64908e-08 Force max component initial, final = 1.73909 4.89794e-08 Final line search alpha, max atom move = 1 4.89794e-08 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96662 | 0.96662 | 0.96662 | 0.0 | 89.93 Neigh | 0.014733 | 0.014733 | 0.014733 | 0.0 | 1.37 Comm | 0.020449 | 0.020449 | 0.020449 | 0.0 | 1.90 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.09 Other | | 0.07188 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707045 -375.13615 -375.13615 -423.75113 363.67648 -217.34933 -1417.5805 -375.13615 0 707100 -375.33019 -375.33019 -114.43203 -297.46402 -36.724426 -9.1076389 -375.33019 0 707200 -375.34998 -375.34998 20.45743 38.663643 65.51527 -42.806623 -375.34998 0 707300 -375.35088 -375.35088 -1.0635187 3.489841 -4.465803 -2.2145941 -375.35088 0 707400 -375.35094 -375.35094 0.20422492 0.96038772 -0.71783854 0.37012556 -375.35094 0 707500 -375.35094 -375.35094 0.021553504 0.01768833 0.0083267491 0.038645433 -375.35094 0 707600 -375.35094 -375.35094 0.0045061647 7.9194781e-06 0.0033722874 0.010138287 -375.35094 0 707700 -375.35094 -375.35094 1.3158924e-05 -2.1316311e-06 1.2793924e-05 2.8814479e-05 -375.35094 0 707800 -375.35094 -375.35094 -3.1132565e-08 -1.1310671e-08 3.3112139e-08 -1.1519916e-07 -375.35094 0 707834 -375.35094 -375.35094 1.9159654e-07 1.3611325e-07 2.5899736e-07 1.79679e-07 -375.35094 0 Loop time of 0.903686 on 1 procs for 789 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 = -375.136149475 -375.350937325 -375.350937325 Force two-norm initial, final = 2.54875 4.45447e-10 Force max component initial, final = 1.84122 3.35156e-10 Final line search alpha, max atom move = 1 3.35156e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81614 | 0.81614 | 0.81614 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025501 | 0.025501 | 0.025501 | 0.0 | 2.82 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.10 Other | | 0.06099 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707834 -375.3349 -375.3349 -150.917 800.66721 -295.56795 -957.85026 -375.3349 0 707900 -375.53776 -375.53776 73.579383 196.00026 -30.395334 55.133223 -375.53776 0 708000 -375.54209 -375.54209 15.567342 19.791229 26.504687 0.40610961 -375.54209 0 708100 -375.54251 -375.54251 -5.8940175 -2.8401138 -23.940044 9.0981056 -375.54251 0 708200 -375.54252 -375.54252 0.25534228 -0.015249626 1.0326441 -0.25136769 -375.54252 0 708300 -375.54252 -375.54252 -0.011416612 -0.031467236 0.054168193 -0.056950794 -375.54252 0 708400 -375.54252 -375.54252 -0.074415347 -0.070361393 -0.10985174 -0.043032914 -375.54252 0 708500 -375.54252 -375.54252 -0.00072317379 -0.0013942674 0.002244042 -0.003019296 -375.54252 0 708533 -375.54252 -375.54252 0.0055458826 0.0063817991 -0.007960573 0.018216422 -375.54252 0 Loop time of 0.830385 on 1 procs for 699 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 = -375.334897935 -375.542517998 -375.542517998 Force two-norm initial, final = 2.40739 3.02736e-05 Force max component initial, final = 1.24031 2.36041e-05 Final line search alpha, max atom move = 1 2.36041e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74433 | 0.74433 | 0.74433 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 1.79 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.10 Other | | 0.07027 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708533 -375.5203 -375.5203 -99.826562 666.0458 -380.3829 -585.14259 -375.5203 0 708600 -375.74206 -375.74206 124.00273 -95.264962 594.62963 -127.35648 -375.74206 0 708700 -375.74754 -375.74754 30.831855 6.0595376 44.008646 42.427381 -375.74754 0 708800 -375.74768 -375.74768 5.4935163 10.598909 -1.1253944 7.0070343 -375.74768 0 708900 -375.74771 -375.74771 0.96017104 0.46084328 1.0997203 1.3199496 -375.74771 0 709000 -375.74772 -375.74772 0.097540828 0.02575946 0.11191151 0.15495151 -375.74772 0 709100 -375.74772 -375.74772 0.081334388 0.1212408 0.11549635 0.0072660162 -375.74772 0 709200 -375.74772 -375.74772 0.15181274 0.038662071 0.32509835 0.091677812 -375.74772 0 709300 -375.74772 -375.74772 -5.3378472e-06 0.025710173 0.037605917 -0.063332104 -375.74772 0 709315 -375.74772 -375.74772 -0.00058863068 -0.0031940955 0.0014211876 7.0157867e-06 -375.74772 0 Loop time of 0.940633 on 1 procs for 782 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 = -375.520302044 -375.747715668 -375.747715668 Force two-norm initial, final = 2.17757 1.17899e-05 Force max component initial, final = 0.861629 4.13096e-06 Final line search alpha, max atom move = 1 4.13096e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86122 | 0.86122 | 0.86122 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016729 | 0.016729 | 0.016729 | 0.0 | 1.78 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.10 Other | | 0.06163 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17670 ave 17670 max 17670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17670 Ave neighs/atom = 152.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709315 -375.74925 -375.74925 -60.261317 172.516 -454.88538 101.58543 -375.74925 0 709400 -375.97488 -375.97488 101.00402 55.090789 87.740193 160.18109 -375.97488 0 709500 -375.97715 -375.97715 -15.351745 -28.632241 -25.530379 8.107384 -375.97715 0 709600 -375.97734 -375.97734 0.96184224 1.681705 2.8281427 -1.624321 -375.97734 0 709700 -375.97735 -375.97735 -0.12588344 -0.120849 -0.15717467 -0.099626649 -375.97735 0 709800 -375.97735 -375.97735 -0.0013221056 -0.011415518 0.0062080683 0.0012411328 -375.97735 0 709900 -375.97735 -375.97735 4.6185386e-05 0.00013846238 -6.4044063e-05 6.4137842e-05 -375.97735 0 709933 -375.97735 -375.97735 -4.721329e-07 -1.4596553e-05 1.0099211e-05 3.0809428e-06 -375.97735 0 Loop time of 0.788693 on 1 procs for 618 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 = -375.749254631 -375.977348563 -375.977348563 Force two-norm initial, final = 1.85443 3.11456e-08 Force max component initial, final = 0.588144 1.88995e-08 Final line search alpha, max atom move = 1 1.88995e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71068 | 0.71068 | 0.71068 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012636 | 0.012636 | 0.012636 | 0.0 | 1.60 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.09 Other | | 0.06451 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709933 -375.99075 -375.99075 -246.74983 -732.42537 -486.01763 478.19349 -375.99075 0 710000 -376.19755 -376.19755 -193.53804 -362.76664 -212.10019 -5.7473051 -376.19755 0 710100 -376.20096 -376.20096 -3.3019533 -1.3431892 1.1606521 -9.7233227 -376.20096 0 710200 -376.20146 -376.20146 -2.5611919 3.6971863 -14.280483 2.8997211 -376.20146 0 710300 -376.20148 -376.20148 -0.42978247 -0.94554754 -1.3967532 1.0529533 -376.20148 0 710400 -376.20149 -376.20149 -0.012685126 -0.047406194 0.017379203 -0.0080283881 -376.20149 0 710434 -376.20149 -376.20149 -0.006845769 -0.0089588141 -0.0054729947 -0.0061054982 -376.20149 0 Loop time of 0.60137 on 1 procs for 501 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 = -375.990754696 -376.201485141 -376.201485141 Force two-norm initial, final = 2.04466 1.878e-05 Force max component initial, final = 0.946841 1.15962e-05 Final line search alpha, max atom move = 1 1.15962e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52807 | 0.52807 | 0.52807 | 0.0 | 87.81 Neigh | 0.022213 | 0.022213 | 0.022213 | 0.0 | 3.69 Comm | 0.011582 | 0.011582 | 0.011582 | 0.0 | 1.93 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.10 Other | | 0.03881 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710434 -376.2183 -376.2183 22.246125 -800.45362 -189.45012 1056.6421 -376.2183 0 710500 -376.38235 -376.38235 7.6343791 4.5804414 -6.8628886 25.185585 -376.38235 0 710600 -376.38418 -376.38418 -5.4563057 -33.690928 -33.684047 51.006058 -376.38418 0 710700 -376.38426 -376.38426 0.066641488 0.46794418 -1.1442773 0.87625763 -376.38426 0 710800 -376.38427 -376.38427 -0.21297332 1.2892941 -1.3379051 -0.59030889 -376.38427 0 710900 -376.38427 -376.38427 0.26954727 0.51714308 -0.103002 0.39450073 -376.38427 0 711000 -376.38427 -376.38427 0.02032962 0.051274005 0.17203095 -0.1623161 -376.38427 0 711100 -376.38427 -376.38427 0.092267813 0.1269263 0.081885615 0.067991521 -376.38427 0 711200 -376.38427 -376.38427 0.015008933 0.01473355 0.01888492 0.01140833 -376.38427 0 711300 -376.38427 -376.38427 -9.5824059e-05 -8.9061215e-05 -0.00011700447 -8.1406487e-05 -376.38427 0 711400 -376.38427 -376.38427 2.8558068e-08 3.8213131e-08 -4.2496634e-08 8.9957706e-08 -376.38427 0 711491 -376.38427 -376.38427 1.5400835e-09 2.7191081e-09 -5.4332774e-10 2.4444702e-09 -376.38427 0 Loop time of 1.18561 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.218300043 -376.384268498 -376.384268498 Force two-norm initial, final = 2.18349 6.07954e-12 Force max component initial, final = 1.36541 3.51971e-12 Final line search alpha, max atom move = 1 3.51971e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0782 | 1.0782 | 1.0782 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021966 | 0.021966 | 0.021966 | 0.0 | 1.85 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.11 Other | | 0.084 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711491 -376.34426 -376.34426 109.59306 -1012.7551 11.381754 1330.1526 -376.34426 0 711500 -376.43192 -376.43192 -116.66511 1394.1212 -869.37017 -874.7464 -376.43192 0 711600 -376.47761 -376.47761 5.519842 59.14181 -12.988323 -29.59396 -376.47761 0 711700 -376.47794 -376.47794 8.2078409 1.4117465 12.270948 10.940828 -376.47794 0 711800 -376.47795 -376.47795 1.0511822 -0.75080136 0.79743771 3.1069101 -376.47795 0 711900 -376.47795 -376.47795 0.10204068 -0.083251584 0.097048193 0.29232544 -376.47795 0 711936 -376.47795 -376.47795 0.039598637 0.068431706 0.0048114027 0.045552803 -376.47795 0 Loop time of 0.58995 on 1 procs for 445 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 = -376.344256756 -376.47794698 -376.47794698 Force two-norm initial, final = 2.40295 0.000122726 Force max component initial, final = 1.71934 8.85868e-05 Final line search alpha, max atom move = 1 8.85868e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52966 | 0.52966 | 0.52966 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025186 | 0.025186 | 0.025186 | 0.0 | 4.27 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.09 Other | | 0.03447 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711936 -376.43799 -376.43799 15.9043 -1180.0303 125.49917 1102.244 -376.43799 0 712000 -376.51867 -376.51867 -52.147139 -103.2469 -38.131537 -15.062984 -376.51867 0 712100 -376.51926 -376.51926 -3.6573118 -4.7208369 4.0213134 -10.272412 -376.51926 0 712200 -376.51931 -376.51931 -0.29403416 -0.92092948 0.42327273 -0.38444574 -376.51931 0 712300 -376.51931 -376.51931 -0.010320687 -0.012148056 -0.0063125289 -0.012501476 -376.51931 0 712400 -376.51931 -376.51931 -2.6555396e-05 -1.0047051e-05 -0.0003287328 0.00025911366 -376.51931 0 712500 -376.51931 -376.51931 -1.6175257e-07 2.5427506e-06 -5.3583494e-07 -2.4921734e-06 -376.51931 0 712576 -376.51931 -376.51931 -2.087295e-08 -8.8675615e-09 -7.5740515e-08 2.1989227e-08 -376.51931 0 Loop time of 0.83623 on 1 procs for 640 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 = -376.437990874 -376.519310839 -376.519310839 Force two-norm initial, final = 2.25233 1.63555e-10 Force max component initial, final = 1.52448 9.76924e-11 Final line search alpha, max atom move = 1 9.76924e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75389 | 0.75389 | 0.75389 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019081 | 0.019081 | 0.019081 | 0.0 | 2.28 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.09 Other | | 0.06236 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712576 -376.49659 -376.49659 -254.24096 -1065.5462 149.91672 152.90661 -376.49659 0 712600 -376.55118 -376.55118 -67.739285 -266.81597 -88.915633 152.51375 -376.55118 0 712700 -376.5554 -376.5554 1.6563502 15.424633 17.306627 -27.762209 -376.5554 0 712800 -376.55559 -376.55559 -2.6660527 -3.5374499 -2.8733743 -1.587334 -376.55559 0 712900 -376.5556 -376.5556 0.56230387 0.68404622 0.65177555 0.35108985 -376.5556 0 713000 -376.5556 -376.5556 -0.00069100502 0.04692708 0.0067070777 -0.055707173 -376.5556 0 713100 -376.5556 -376.5556 -0.0016085428 0.00069966004 -0.0032956478 -0.0022296405 -376.5556 0 713200 -376.5556 -376.5556 0.00037620057 1.8230984e-05 0.00042610678 0.00068426393 -376.5556 0 713218 -376.5556 -376.5556 4.265944e-05 1.5392201e-05 -0.00019101956 0.00030360568 -376.5556 0 Loop time of 0.743002 on 1 procs for 642 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 = -376.496592691 -376.555596536 -376.555596536 Force two-norm initial, final = 1.63015 4.80501e-07 Force max component initial, final = 1.37495 3.90771e-07 Final line search alpha, max atom move = 1 3.90771e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67647 | 0.67647 | 0.67647 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013787 | 0.013787 | 0.013787 | 0.0 | 1.86 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.10 Other | | 0.05184 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17748 ave 17748 max 17748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17748 Ave neighs/atom = 153 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713218 -376.61254 -376.61254 -288.88986 -232.46515 27.761311 -661.96574 -376.61254 0 713300 -376.65889 -376.65889 -4.2038711 -7.3872393 15.75706 -20.981434 -376.65889 0 713400 -376.65901 -376.65901 -0.51830918 -0.45428496 -0.14929523 -0.95134735 -376.65901 0 713500 -376.65901 -376.65901 -0.1406044 -0.070767107 -0.24569565 -0.10535044 -376.65901 0 713600 -376.65901 -376.65901 -0.010025621 0.0029774864 -0.029692904 -0.0033614458 -376.65901 0 713700 -376.65901 -376.65901 -3.4998161e-05 -1.4422447e-05 -6.0965466e-05 -2.9606571e-05 -376.65901 0 713800 -376.65901 -376.65901 -1.0742123e-07 -8.2358151e-07 5.1106416e-07 -9.7463529e-09 -376.65901 0 713900 -376.65901 -376.65901 8.7854602e-11 -2.2180801e-09 5.2905888e-10 1.952585e-09 -376.65901 0 713938 -376.65901 -376.65901 -6.7451518e-10 -2.333163e-10 -5.3934745e-09 3.6032453e-09 -376.65901 0 Loop time of 0.839165 on 1 procs for 720 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 = -376.612543294 -376.659010311 -376.659010311 Force two-norm initial, final = 1.24528 9.55389e-12 Force max component initial, final = 0.852675 6.93585e-12 Final line search alpha, max atom move = 1 6.93585e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76263 | 0.76263 | 0.76263 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015993 | 0.015993 | 0.015993 | 0.0 | 1.91 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.10 Other | | 0.05953 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17776 ave 17776 max 17776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17776 Ave neighs/atom = 153.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713938 -376.77761 -376.77761 -306.48187 643.85286 -148.16284 -1415.1356 -376.77761 0 714000 -376.82946 -376.82946 26.791203 38.421249 69.349402 -27.397041 -376.82946 0 714100 -376.83055 -376.83055 -7.4527382 -6.5367303 3.4472032 -19.268687 -376.83055 0 714200 -376.83058 -376.83058 -1.2277438 -0.51559064 -1.8590732 -1.3085675 -376.83058 0 714300 -376.83059 -376.83059 1.4704816 2.4115195 1.5065591 0.49336601 -376.83059 0 714400 -376.83059 -376.83059 -0.41043062 -0.62600763 -0.32003689 -0.28524735 -376.83059 0 714486 -376.83059 -376.83059 -0.010689243 0.018486381 -0.027995313 -0.022558799 -376.83059 0 Loop time of 0.667449 on 1 procs for 548 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 = -376.777614174 -376.830586886 -376.830586886 Force two-norm initial, final = 2.18201 6.10585e-05 Force max component initial, final = 1.82024 3.59695e-05 Final line search alpha, max atom move = 1 3.59695e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61414 | 0.61414 | 0.61414 | 0.0 | 92.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011224 | 0.011224 | 0.011224 | 0.0 | 1.68 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.09 Other | | 0.04137 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17798 ave 17798 max 17798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17798 Ave neighs/atom = 153.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714486 -376.90135 -376.90135 -218.90572 1448.1912 48.082848 -2152.9912 -376.90135 0 714500 -376.9724 -376.9724 769.37318 1098.6367 816.33312 393.14967 -376.9724 0 714600 -377.00164 -377.00164 18.235799 5.1711112 25.042 24.494286 -377.00164 0 714700 -377.00268 -377.00268 -0.79929157 -21.569972 17.194238 1.9778591 -377.00268 0 714800 -377.00278 -377.00278 -3.1453224 -7.5292995 4.545912 -6.4525797 -377.00278 0 714900 -377.00279 -377.00279 0.66215656 1.4632945 1.0100966 -0.48692138 -377.00279 0 715000 -377.00279 -377.00279 0.17466484 0.21821835 0.24024392 0.065532256 -377.00279 0 715100 -377.00279 -377.00279 0.018630283 -0.047081172 0.028615997 0.074356026 -377.00279 0 715200 -377.00279 -377.00279 0.0037782077 0.0029657871 0.0047505352 0.0036183007 -377.00279 0 715300 -377.00279 -377.00279 1.3541692e-05 -6.8195754e-05 5.1243702e-05 5.7577129e-05 -377.00279 0 715400 -377.00279 -377.00279 1.2025846e-08 8.8792504e-08 -6.5057959e-09 -4.6209168e-08 -377.00279 0 715452 -377.00279 -377.00279 1.9648386e-09 3.3192008e-09 2.2299543e-10 2.3523195e-09 -377.00279 0 Loop time of 1.18491 on 1 procs for 966 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 = -376.901354765 -377.00279392 -377.00279392 Force two-norm initial, final = 3.44884 7.22285e-12 Force max component initial, final = 2.76615 4.24014e-12 Final line search alpha, max atom move = 1 4.24014e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 87.65 Neigh | 0.044609 | 0.044609 | 0.044609 | 0.0 | 3.76 Comm | 0.023357 | 0.023357 | 0.023357 | 0.0 | 1.97 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.09 Other | | 0.07707 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 154.431 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715452 -376.95551 -376.95551 215.33445 2524.5903 150.63956 -2029.2265 -376.95551 0 715500 -377.14075 -377.14075 105.64855 53.855272 117.21036 145.88 -377.14075 0 715600 -377.15646 -377.15646 -3.0300925 -1.6148158 4.5534699 -12.028932 -377.15646 0 715700 -377.1576 -377.1576 -6.3671137 12.873626 -5.9626126 -26.012354 -377.1576 0 715800 -377.15767 -377.15767 -35.253416 -19.966395 -45.974212 -39.819641 -377.15767 0 715900 -377.15769 -377.15769 -0.084955249 -0.14202349 0.021621464 -0.13446372 -377.15769 0 716000 -377.15769 -377.15769 -0.073378019 -0.063097594 -0.094514675 -0.062521788 -377.15769 0 716100 -377.15769 -377.15769 -0.0059755313 -0.010827752 -0.027105199 0.020006357 -377.15769 0 716172 -377.15769 -377.15769 -0.00044677613 -0.00076367521 0.0085011241 -0.0090777773 -377.15769 0 Loop time of 0.894181 on 1 procs for 720 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.955506444 -377.157685403 -377.157685403 Force two-norm initial, final = 4.29393 1.66923e-05 Force max component initial, final = 3.24001 1.17299e-05 Final line search alpha, max atom move = 1 1.17299e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77873 | 0.77873 | 0.77873 | 0.0 | 87.09 Neigh | 0.032976 | 0.032976 | 0.032976 | 0.0 | 3.69 Comm | 0.019293 | 0.019293 | 0.019293 | 0.0 | 2.16 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.09 Other | | 0.06221 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17958 ave 17958 max 17958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17958 Ave neighs/atom = 154.81 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716172 -376.94216 -376.94216 653.3044 2998.3817 226.50281 -1264.9713 -376.94216 0 716200 -377.16825 -377.16825 -238.19355 -272.41748 -384.0705 -58.092652 -377.16825 0 716300 -377.1939 -377.1939 146.36527 -4.1770246 228.81422 214.45861 -377.1939 0 716400 -377.19446 -377.19446 -8.5981503 -8.8558186 -21.044341 4.1057082 -377.19446 0 716500 -377.1945 -377.1945 -2.2879479 -3.5707075 -4.3639939 1.0708577 -377.1945 0 716600 -377.1945 -377.1945 0.097652384 0.18659321 -0.21349132 0.31985526 -377.1945 0 716700 -377.1945 -377.1945 0.023352982 0.034274689 -0.1346545 0.17043875 -377.1945 0 716800 -377.1945 -377.1945 -0.19246216 -0.12568602 -0.23808283 -0.21361762 -377.1945 0 716900 -377.1945 -377.1945 -0.26809944 -0.24488001 -0.29859149 -0.26082683 -377.1945 0 717000 -377.1945 -377.1945 0.00086551571 0.0054708657 -0.00060176266 -0.0022725559 -377.1945 0 717100 -377.1945 -377.1945 2.5566909e-05 1.4653068e-05 3.7051833e-05 2.4995826e-05 -377.1945 0 717200 -377.1945 -377.1945 -5.8957115e-07 -6.8637895e-07 -5.3194111e-07 -5.503934e-07 -377.1945 0 717300 -377.1945 -377.1945 -6.3532587e-08 -7.8374787e-08 -2.1389382e-08 -9.0833593e-08 -377.1945 0 717382 -377.1945 -377.1945 3.5800829e-09 -1.5812349e-09 1.392337e-09 1.0929146e-08 -377.1945 0 Loop time of 1.48238 on 1 procs for 1210 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 = -376.942157692 -377.194500772 -377.194500772 Force two-norm initial, final = 4.38851 1.50279e-11 Force max component initial, final = 3.84499 1.40993e-11 Final line search alpha, max atom move = 1 1.40993e-11 Iterations, force evaluations = 1210 2419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3183 | 1.3183 | 1.3183 | 0.0 | 88.93 Neigh | 0.023337 | 0.023337 | 0.023337 | 0.0 | 1.57 Comm | 0.027807 | 0.027807 | 0.027807 | 0.0 | 1.88 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.10 Other | | 0.1112 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18098 ave 18098 max 18098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18098 Ave neighs/atom = 156.017 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717382 -376.68559 -376.68559 1677.2123 3472.4658 894.39374 664.77731 -376.68559 0 717400 -376.97912 -376.97912 160.03538 476.45036 -228.40648 232.06226 -376.97912 0 717500 -377.01775 -377.01775 -8.8794384 -7.1054342 -14.190321 -5.3425601 -377.01775 0 717600 -377.01778 -377.01778 -0.029880921 1.4016767 -0.89190936 -0.59941008 -377.01778 0 717700 -377.01778 -377.01778 -0.25920657 -0.31800326 0.39003123 -0.84964767 -377.01778 0 717800 -377.01778 -377.01778 -0.0014883529 -0.00020436306 0.0055122727 -0.0097729682 -377.01778 0 717890 -377.01778 -377.01778 1.5057631e-05 -3.4938301e-07 5.0089977e-05 -4.5677009e-06 -377.01778 0 Loop time of 0.601264 on 1 procs for 508 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 = -376.685589954 -377.017783194 -377.017783194 Force two-norm initial, final = 4.97633 6.49824e-08 Force max component initial, final = 4.45222 6.4371e-08 Final line search alpha, max atom move = 1 6.4371e-08 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54983 | 0.54983 | 0.54983 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010869 | 0.010869 | 0.010869 | 0.0 | 1.81 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.03989 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17970 ave 17970 max 17970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17970 Ave neighs/atom = 154.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717890 -376.31238 -376.31238 2007.4767 2222.5171 1215.108 2584.805 -376.31238 0 717900 -376.61779 -376.61779 1521.2866 318.73773 2178.0694 2067.0527 -376.61779 0 718000 -376.69218 -376.69218 -55.250361 30.175946 -114.28669 -81.640341 -376.69218 0 718100 -376.69701 -376.69701 37.848977 54.34339 44.432358 14.771182 -376.69701 0 718200 -376.69739 -376.69739 5.6158959 -6.3629224 17.946787 5.2638232 -376.69739 0 718300 -376.69743 -376.69743 -0.24841966 -0.19444213 -0.23891115 -0.3119057 -376.69743 0 718400 -376.69743 -376.69743 -0.033511248 0.073697699 -0.080638652 -0.093592792 -376.69743 0 718448 -376.69743 -376.69743 -0.0059673559 -0.0012096099 -0.0028832456 -0.013809212 -376.69743 0 Loop time of 0.710863 on 1 procs for 558 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 = -376.312376467 -376.697425412 -376.697425412 Force two-norm initial, final = 5.08554 2.28028e-05 Force max component initial, final = 3.32014 1.7711e-05 Final line search alpha, max atom move = 1 1.7711e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61433 | 0.61433 | 0.61433 | 0.0 | 86.42 Neigh | 0.035772 | 0.035772 | 0.035772 | 0.0 | 5.03 Comm | 0.01411 | 0.01411 | 0.01411 | 0.0 | 1.98 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.10 Other | | 0.04581 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17660 ave 17660 max 17660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17660 Ave neighs/atom = 152.241 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718448 -376.01588 -376.01588 1864.4688 991.54667 1016.8478 3585.0118 -376.01588 0 718500 -376.40636 -376.40636 -261.07301 -350.42535 -115.69534 -317.09834 -376.40636 0 718600 -376.41878 -376.41878 36.746752 -4.9916829 112.39706 2.834874 -376.41878 0 718700 -376.42088 -376.42088 6.0247391 -3.7806258 7.7557899 14.099053 -376.42088 0 718800 -376.42093 -376.42093 -0.85530748 -0.9881647 0.26881258 -1.8465703 -376.42093 0 718900 -376.42094 -376.42094 0.066033489 0.061569312 0.12205538 0.014475771 -376.42094 0 719000 -376.42094 -376.42094 0.029726312 -0.0090884142 0.021380012 0.076887338 -376.42094 0 719077 -376.42094 -376.42094 -0.0019762619 -0.0034684896 -0.0018096487 -0.00065064753 -376.42094 0 Loop time of 0.750737 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.015877302 -376.420938095 -376.420938095 Force two-norm initial, final = 5.4501 5.21045e-06 Force max component initial, final = 4.61246 4.48314e-06 Final line search alpha, max atom move = 1 4.48314e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6553 | 0.6553 | 0.6553 | 0.0 | 87.29 Neigh | 0.029327 | 0.029327 | 0.029327 | 0.0 | 3.91 Comm | 0.015389 | 0.015389 | 0.015389 | 0.0 | 2.05 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.10 Other | | 0.04986 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17842 ave 17842 max 17842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17842 Ave neighs/atom = 153.81 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719077 -375.92122 -375.92122 1455.0454 10.152162 483.15449 3871.8296 -375.92122 0 719100 -376.19632 -376.19632 -264.62733 -106.51157 -1216.8977 529.52729 -376.19632 0 719200 -376.23467 -376.23467 76.749923 28.49013 -85.970949 287.73059 -376.23467 0 719300 -376.23925 -376.23925 7.2654085 56.570134 -66.277904 31.503996 -376.23925 0 719400 -376.24283 -376.24283 -2.555606 4.65106 -6.3778379 -5.9400401 -376.24283 0 719500 -376.24294 -376.24294 0.24608201 0.34316481 0.0054458484 0.38963537 -376.24294 0 719600 -376.24294 -376.24294 -0.28900387 -0.23540153 -0.15153322 -0.48007687 -376.24294 0 719700 -376.24294 -376.24294 -0.10439342 -0.11114372 0.013017211 -0.21505374 -376.24294 0 719799 -376.24294 -376.24294 0.082821177 0.060234928 0.1120262 0.076202404 -376.24294 0 Loop time of 0.868425 on 1 procs for 722 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 = -375.921220507 -376.242942143 -376.242942143 Force two-norm initial, final = 5.45524 0.000198053 Force max component initial, final = 4.99385 0.00014522 Final line search alpha, max atom move = 1 0.00014522 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74841 | 0.74841 | 0.74841 | 0.0 | 86.18 Neigh | 0.044749 | 0.044749 | 0.044749 | 0.0 | 5.15 Comm | 0.018177 | 0.018177 | 0.018177 | 0.0 | 2.09 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.03 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.10 Other | | 0.05596 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17344 ave 17344 max 17344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17344 Ave neighs/atom = 149.517 Neighbor list builds = 89 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719799 -375.98628 -375.98628 867.42588 -342.77315 2.2760427 2942.7747 -375.98628 0 719800 -375.99574 -375.99574 -1551.6438 -2010.3044 -1866.9292 -777.69789 -375.99574 0 719900 -376.16388 -376.16388 -13.165673 -34.779525 31.089054 -35.806547 -376.16388 0 720000 -376.16737 -376.16737 1.4996177 3.8379676 -6.1377008 6.7985862 -376.16737 0 720100 -376.16743 -376.16743 1.34935 -0.081605927 2.1159775 2.0136785 -376.16743 0 720200 -376.16743 -376.16743 0.22168504 -0.41766222 0.5952824 0.48743494 -376.16743 0 720300 -376.16743 -376.16743 0.10180615 0.038313738 0.06098112 0.20612358 -376.16743 0 720400 -376.16743 -376.16743 0.01672227 0.028744287 0.023672941 -0.002250419 -376.16743 0 720500 -376.16743 -376.16743 0.012160566 0.013786042 0.018147071 0.0045485836 -376.16743 0 720600 -376.16743 -376.16743 -5.8605052e-05 -3.7009737e-05 -0.00011219245 -2.6612965e-05 -376.16743 0 720700 -376.16743 -376.16743 -3.4074775e-09 -6.8174885e-08 3.1480179e-08 2.6472273e-08 -376.16743 0 720773 -376.16743 -376.16743 3.6905124e-09 -5.6660753e-09 1.2204667e-08 4.5329457e-09 -376.16743 0 Loop time of 1.15675 on 1 procs for 974 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 = -375.98628318 -376.167433606 -376.167433606 Force two-norm initial, final = 4.16769 1.96129e-11 Force max component initial, final = 3.81159 1.58569e-11 Final line search alpha, max atom move = 1 1.58569e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0382 | 1.0382 | 1.0382 | 0.0 | 89.76 Neigh | 0.014273 | 0.014273 | 0.014273 | 0.0 | 1.23 Comm | 0.022154 | 0.022154 | 0.022154 | 0.0 | 1.92 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.10 Other | | 0.08068 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17510 ave 17510 max 17510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17510 Ave neighs/atom = 150.948 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720773 -375.96275 -375.96275 388.15614 -694.8589 -166.1785 2025.5058 -375.96275 0 720800 -376.0621 -376.0621 514.79172 367.1267 852.97874 324.2697 -376.0621 0 720900 -376.06863 -376.06863 -13.607385 -3.0578705 -28.362661 -9.4016246 -376.06863 0 721000 -376.06872 -376.06872 -0.40930735 1.3991785 -3.4651913 0.83809076 -376.06872 0 721100 -376.06872 -376.06872 -0.40479001 -0.62343487 0.35965714 -0.9505923 -376.06872 0 721200 -376.06872 -376.06872 -0.021044081 -0.020510214 -0.043570004 0.00094797475 -376.06872 0 721300 -376.06872 -376.06872 -2.7226088e-05 -6.5876334e-05 0.00014833866 -0.0001641406 -376.06872 0 721357 -376.06872 -376.06872 2.7200142e-06 9.9535311e-07 3.5170315e-06 3.6476579e-06 -376.06872 0 Loop time of 0.688068 on 1 procs for 584 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 = -375.962753295 -376.068724725 -376.068724725 Force two-norm initial, final = 3.08996 6.8068e-09 Force max component initial, final = 2.63068 4.7315e-09 Final line search alpha, max atom move = 1 4.7315e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6232 | 0.6232 | 0.6232 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016485 | 0.016485 | 0.016485 | 0.0 | 2.40 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.10 Other | | 0.04756 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17568 ave 17568 max 17568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17568 Ave neighs/atom = 151.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721357 -375.85 -375.85 447.22261 -160.3533 -113.73979 1615.7609 -375.85 0 721400 -375.92921 -375.92921 22.006598 25.675819 -18.496478 58.840454 -375.92921 0 721500 -375.9311 -375.9311 -0.17469687 0.074058724 2.8769864 -3.4751357 -375.9311 0 721600 -375.9312 -375.9312 -1.9193987 0.7991285 -4.5459928 -2.0113317 -375.9312 0 721700 -375.9312 -375.9312 -0.14648975 0.30309584 -0.83163275 0.08906767 -375.9312 0 721800 -375.9312 -375.9312 -0.042146062 -0.00091856955 0.018403852 -0.14392347 -375.9312 0 721844 -375.9312 -375.9312 -0.019316886 -0.024587705 -0.033062407 -0.000300547 -375.9312 0 Loop time of 0.55904 on 1 procs for 487 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 = -375.850001298 -375.931204214 -375.931204214 Force two-norm initial, final = 2.38578 5.37134e-05 Force max component initial, final = 2.099 4.29917e-05 Final line search alpha, max atom move = 1 4.29917e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50985 | 0.50985 | 0.50985 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0107 | 0.0107 | 0.0107 | 0.0 | 1.91 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.10 Other | | 0.03784 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721844 -375.64743 -375.64743 208.21394 -29.951866 -57.633184 712.22686 -375.64743 0 721900 -375.70833 -375.70833 19.685492 24.314495 1.848243 32.893738 -375.70833 0 722000 -375.71144 -375.71144 35.641378 35.110408 38.289763 33.523963 -375.71144 0 722100 -375.71163 -375.71163 -0.70363911 1.6128875 -4.6441531 0.92034837 -375.71163 0 722200 -375.71165 -375.71165 1.9953527 -1.7441257 4.5370992 3.1930846 -375.71165 0 722300 -375.71165 -375.71165 1.2605354 1.1175278 2.650728 0.013350601 -375.71165 0 722400 -375.71165 -375.71165 0.58549667 0.61921157 1.1567779 -0.019499475 -375.71165 0 722500 -375.71165 -375.71165 0.33641304 -0.11443982 0.5752248 0.54845413 -375.71165 0 722600 -375.71165 -375.71165 0.55450152 0.81742153 0.35247486 0.49360818 -375.71165 0 722700 -375.71165 -375.71165 0.00028867179 0.0004102814 0.00059939455 -0.00014366059 -375.71165 0 722723 -375.71165 -375.71165 -0.00010897596 0.00076529137 -0.0017001257 0.00060790645 -375.71165 0 Loop time of 1.02132 on 1 procs for 879 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 = -375.647426052 -375.711650349 -375.711650349 Force two-norm initial, final = 1.24212 2.95827e-06 Force max component initial, final = 0.925865 2.21108e-06 Final line search alpha, max atom move = 1 2.21108e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91857 | 0.91857 | 0.91857 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023781 | 0.023781 | 0.023781 | 0.0 | 2.33 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.10 Other | | 0.07776 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17538 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17538 Ave neighs/atom = 151.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722723 -375.37882 -375.37882 198.54182 560.58928 40.239146 -5.2029571 -375.37882 0 722800 -375.50736 -375.50736 66.813876 54.6211 84.24129 61.579238 -375.50736 0 722900 -375.50916 -375.50916 13.394794 18.443059 12.234454 9.5068679 -375.50916 0 723000 -375.5092 -375.5092 -5.14408 -8.2556546 -5.3009782 -1.8756071 -375.5092 0 723100 -375.50921 -375.50921 -0.79330488 -0.37376345 -0.2532462 -1.752905 -375.50921 0 723200 -375.50921 -375.50921 -0.17531482 -0.001527427 -0.16119878 -0.36321824 -375.50921 0 723300 -375.50921 -375.50921 -0.64218344 -0.62447317 -0.96250497 -0.33957218 -375.50921 0 723400 -375.50921 -375.50921 -0.28318962 -0.28361967 -0.24559147 -0.32035772 -375.50921 0 723500 -375.50921 -375.50921 0.014993189 -0.044907914 0.11142284 -0.021535358 -375.50921 0 723570 -375.50921 -375.50921 -3.0872861e-05 -0.00059318982 0.00023854249 0.00026202874 -375.50921 0 Loop time of 0.975246 on 1 procs for 847 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 = -375.37881999 -375.509213828 -375.509213828 Force two-norm initial, final = 1.09892 1.69153e-06 Force max component initial, final = 0.729137 7.70718e-07 Final line search alpha, max atom move = 1 7.70718e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88978 | 0.88978 | 0.88978 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018112 | 0.018112 | 0.018112 | 0.0 | 1.86 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.10 Other | | 0.06626 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17580 ave 17580 max 17580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17580 Ave neighs/atom = 151.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723570 -375.31457 -375.31457 -49.555445 598.1522 131.8239 -878.64243 -375.31457 0 723600 -375.43596 -375.43596 19.278531 58.463414 -1.7809094 1.1530869 -375.43596 0 723700 -375.44293 -375.44293 15.537252 41.494309 -5.5498046 10.667252 -375.44293 0 723800 -375.44306 -375.44306 0.68485927 -5.3298031 5.3031556 2.0812253 -375.44306 0 723900 -375.44307 -375.44307 -0.20432068 -0.24573883 -0.13568503 -0.23153818 -375.44307 0 724000 -375.44307 -375.44307 0.017620877 -0.012709241 -0.020702224 0.086274097 -375.44307 0 724100 -375.44307 -375.44307 0.0013343157 0.0025255465 0.003094709 -0.0016173085 -375.44307 0 724200 -375.44307 -375.44307 -5.9421309e-06 -1.1050597e-05 4.0295875e-07 -7.1787546e-06 -375.44307 0 Loop time of 0.732122 on 1 procs for 630 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.31457341 -375.44306617 -375.44306617 Force two-norm initial, final = 1.70653 1.76432e-08 Force max component initial, final = 1.14278 1.43498e-08 Final line search alpha, max atom move = 1 1.43498e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67025 | 0.67025 | 0.67025 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013133 | 0.013133 | 0.013133 | 0.0 | 1.79 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.10 Other | | 0.04791 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17594 ave 17594 max 17594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17594 Ave neighs/atom = 151.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724200 -375.3663 -375.3663 -127.99422 885.41986 169.10046 -1438.503 -375.3663 0 724300 -375.49154 -375.49154 32.484408 31.83253 57.819512 7.8011822 -375.49154 0 724400 -375.4924 -375.4924 -4.897463 -16.36089 8.6422331 -6.9737318 -375.4924 0 724500 -375.49242 -375.49242 2.1422797 2.3583128 2.1399658 1.9285603 -375.49242 0 724600 -375.49242 -375.49242 -0.13633158 -0.12407111 -0.11811149 -0.16681214 -375.49242 0 724700 -375.49242 -375.49242 -0.0020631901 -0.00024739613 -0.010151069 0.0042088948 -375.49242 0 724781 -375.49242 -375.49242 0.0086722151 0.010556771 0.010393631 0.0050662437 -375.49242 0 Loop time of 0.666883 on 1 procs for 581 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.366301411 -375.49242038 -375.49242038 Force two-norm initial, final = 2.49596 2.23027e-05 Force max component initial, final = 1.86883 1.36665e-05 Final line search alpha, max atom move = 1 1.36665e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.606 | 0.606 | 0.606 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013789 | 0.013789 | 0.013789 | 0.0 | 2.07 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.10 Other | | 0.04633 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17606 ave 17606 max 17606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17606 Ave neighs/atom = 151.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724781 -375.50845 -375.50845 -351.30997 903.83751 64.456792 -2022.2242 -375.50845 0 724800 -375.62472 -375.62472 -98.126013 -120.82898 -124.34272 -49.206347 -375.62472 0 724900 -375.6401 -375.6401 10.532649 40.422024 39.860725 -48.684801 -375.6401 0 725000 -375.64056 -375.64056 -5.9235339 5.7048668 -10.83504 -12.640429 -375.64056 0 725100 -375.64061 -375.64061 3.9016881 5.0456641 2.8541101 3.8052902 -375.64061 0 725200 -375.64061 -375.64061 -0.0028853214 -0.0031542067 -0.022555325 0.017053568 -375.64061 0 725217 -375.64061 -375.64061 0.05669595 0.026762598 0.097615413 0.04570984 -375.64061 0 Loop time of 0.548485 on 1 procs for 436 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 = -375.508451999 -375.640614892 -375.640614892 Force two-norm initial, final = 3.16134 0.000144167 Force max component initial, final = 2.62261 0.000126159 Final line search alpha, max atom move = 1 0.000126159 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46707 | 0.46707 | 0.46707 | 0.0 | 85.16 Neigh | 0.031079 | 0.031079 | 0.031079 | 0.0 | 5.67 Comm | 0.011076 | 0.011076 | 0.011076 | 0.0 | 2.02 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.16 Other | | 0.03826 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17518 ave 17518 max 17518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17518 Ave neighs/atom = 151.017 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725217 -375.66594 -375.66594 -286.66557 935.28423 255.61981 -2050.9007 -375.66594 0 725300 -375.81744 -375.81744 61.563877 44.308305 72.10453 68.278794 -375.81744 0 725400 -375.81777 -375.81777 1.0923841 -2.0121571 15.869013 -10.579704 -375.81777 0 725500 -375.81779 -375.81779 1.9112746 3.7730705 -0.098197942 2.0589511 -375.81779 0 725600 -375.81779 -375.81779 0.03951679 0.090440564 0.04774832 -0.019638515 -375.81779 0 725700 -375.81779 -375.81779 -0.0021602674 -0.0025758438 -0.0019135576 -0.0019914007 -375.81779 0 725800 -375.81779 -375.81779 7.4149256e-05 4.5610938e-05 7.6769539e-05 0.00010006729 -375.81779 0 725900 -375.81779 -375.81779 -4.2962482e-06 -1.729951e-06 -4.5453934e-06 -6.6134001e-06 -375.81779 0 726000 -375.81779 -375.81779 -1.5161044e-08 -5.4774587e-08 -1.1200388e-08 2.0491843e-08 -375.81779 0 726051 -375.81779 -375.81779 -2.151529e-09 -1.0222257e-09 -4.5397743e-09 -8.9258693e-10 -375.81779 0 Loop time of 0.968568 on 1 procs for 834 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.665940492 -375.817786861 -375.817786861 Force two-norm initial, final = 3.29074 7.4985e-12 Force max component initial, final = 2.65237 5.85619e-12 Final line search alpha, max atom move = 1 5.85619e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87886 | 0.87886 | 0.87886 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017887 | 0.017887 | 0.017887 | 0.0 | 1.85 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.16 Other | | 0.07013 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17672 ave 17672 max 17672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17672 Ave neighs/atom = 152.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726051 -375.78321 -375.78321 -41.926484 893.51653 337.07685 -1356.3728 -375.78321 0 726100 -375.98103 -375.98103 23.961555 62.771189 79.643605 -70.530128 -375.98103 0 726200 -375.9854 -375.9854 -3.7521676 -4.3531528 -0.23320992 -6.67014 -375.9854 0 726300 -375.9855 -375.9855 1.3296652 9.7041872 -5.8780002 0.16280868 -375.9855 0 726400 -375.9855 -375.9855 1.4873637 -0.17280039 1.8970829 2.7378086 -375.9855 0 726500 -375.9855 -375.9855 -0.025344519 0.13549407 -0.079644117 -0.13188351 -375.9855 0 726600 -375.9855 -375.9855 -0.0005968077 -0.0030735546 -0.0047671294 0.0060502608 -375.9855 0 726700 -375.9855 -375.9855 -0.00022427537 -0.00014738446 -0.00032694605 -0.0001984956 -375.9855 0 726800 -375.9855 -375.9855 1.0137337e-07 -5.7639956e-07 2.8894375e-06 -2.0089178e-06 -375.9855 0 726900 -375.9855 -375.9855 5.7687367e-09 2.5474697e-09 1.2911623e-08 1.847117e-09 -375.9855 0 726934 -375.9855 -375.9855 -2.6084506e-09 -9.9027993e-09 -6.6383296e-09 8.7157771e-09 -375.9855 0 Loop time of 1.03729 on 1 procs for 883 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 = -375.783210496 -375.985497808 -375.985497808 Force two-norm initial, final = 2.71254 2.17086e-11 Force max component initial, final = 1.75154 1.27804e-11 Final line search alpha, max atom move = 1 1.27804e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.946 | 0.946 | 0.946 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019697 | 0.019697 | 0.019697 | 0.0 | 1.90 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.11 Other | | 0.07028 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17678 ave 17678 max 17678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17678 Ave neighs/atom = 152.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726934 -375.93797 -375.93797 -25.580413 695.46094 20.070131 -792.27231 -375.93797 0 727000 -376.15508 -376.15508 48.56729 23.029539 26.359883 96.312449 -376.15508 0 727100 -376.15752 -376.15752 -19.006792 -33.850133 -0.70074168 -22.469502 -376.15752 0 727200 -376.15817 -376.15817 1.1877458 9.0202693 -1.8457428 -3.6112891 -376.15817 0 727300 -376.15819 -376.15819 -0.47968587 -0.43236319 -0.1923443 -0.81435012 -376.15819 0 727400 -376.15819 -376.15819 0.0037305941 0.0033014333 -0.022386082 0.030276431 -376.15819 0 727500 -376.15819 -376.15819 0.0010946682 -0.00088500601 0.011307362 -0.0071383514 -376.15819 0 727597 -376.15819 -376.15819 0.00032362326 0.0016984765 -0.0027870568 0.0020594502 -376.15819 0 Loop time of 0.752182 on 1 procs for 663 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 = -375.937968455 -376.158188016 -376.158188016 Force two-norm initial, final = 2.21323 8.59839e-06 Force max component initial, final = 1.0224 3.59548e-06 Final line search alpha, max atom move = 1 3.59548e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6849 | 0.6849 | 0.6849 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013937 | 0.013937 | 0.013937 | 0.0 | 1.85 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.10 Other | | 0.05247 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727597 -376.37422 -376.37422 -367.48086 -232.57565 99.636029 -969.50295 -376.37422 0 727600 -376.3787 -376.3787 683.57353 217.49882 54.948513 1778.2733 -376.3787 0 727700 -376.40864 -376.40864 -41.065805 -37.879065 -62.735779 -22.582571 -376.40864 0 727800 -376.40877 -376.40877 -0.39066544 1.1084449 -3.8787201 1.5982788 -376.40877 0 727900 -376.40877 -376.40877 -0.033602137 -0.10805599 -0.10348821 0.11073779 -376.40877 0 728000 -376.40877 -376.40877 -0.0025180699 -0.016788846 -0.0033343793 0.012569016 -376.40877 0 728100 -376.40877 -376.40877 -0.00034353732 -0.00046407061 -0.00036554106 -0.00020100029 -376.40877 0 728186 -376.40877 -376.40877 -2.3094518e-07 1.4898666e-07 -1.5816097e-06 7.3978748e-07 -376.40877 0 Loop time of 0.678451 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.374222688 -376.408774519 -376.408774519 Force two-norm initial, final = 1.44931 5.08772e-09 Force max component initial, final = 1.25085 2.03763e-09 Final line search alpha, max atom move = 1 2.03763e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61742 | 0.61742 | 0.61742 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012726 | 0.012726 | 0.012726 | 0.0 | 1.88 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.10 Other | | 0.04747 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728186 -376.35391 -376.35391 -17.637317 -35.549944 55.882546 -73.244553 -376.35391 0 728200 -376.54451 -376.54451 338.63231 437.08212 185.95897 392.85583 -376.54451 0 728300 -376.55986 -376.55986 -6.2649234 -13.334725 -17.873998 12.413953 -376.55986 0 728400 -376.56036 -376.56036 -0.58136382 13.036129 -14.956264 0.17604324 -376.56036 0 728500 -376.56038 -376.56038 -0.99388058 -0.41062072 -1.8227286 -0.74829247 -376.56038 0 728600 -376.56038 -376.56038 -0.048554191 -0.19691484 0.089329675 -0.038077405 -376.56038 0 728700 -376.56038 -376.56038 -0.0075188717 -0.018323278 -0.0067987249 0.0025653884 -376.56038 0 728800 -376.56038 -376.56038 -0.0011820877 -0.0013028338 -0.0014938153 -0.00074961403 -376.56038 0 728829 -376.56038 -376.56038 2.4170868e-05 5.8513122e-05 -3.1785636e-05 4.5785118e-05 -376.56038 0 Loop time of 0.77747 on 1 procs for 643 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 = -376.353910459 -376.560384314 -376.560384314 Force two-norm initial, final = 1.70738 1.85682e-07 Force max component initial, final = 0.59896 7.55211e-08 Final line search alpha, max atom move = 1 7.55211e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70238 | 0.70238 | 0.70238 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 1.94 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.10 Other | | 0.05911 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728829 -376.47936 -376.47936 -105.46169 -887.72485 -61.2219 632.56168 -376.47936 0 728900 -376.67024 -376.67024 54.204085 177.82839 -15.527004 0.3108693 -376.67024 0 729000 -376.6719 -376.6719 7.9493288 31.868895 -7.685895 -0.33501387 -376.6719 0 729100 -376.67212 -376.67212 -2.8536384 -3.1431042 -1.5047457 -3.9130653 -376.67212 0 729200 -376.67213 -376.67213 -0.014781454 -0.020338511 -0.036183629 0.012177779 -376.67213 0 729300 -376.67213 -376.67213 8.5970094e-05 0.0006992494 -0.00090421172 0.0004628726 -376.67213 0 729400 -376.67213 -376.67213 -1.8023125e-05 5.907766e-05 -0.00013481541 2.1668375e-05 -376.67213 0 729500 -376.67213 -376.67213 -6.3163759e-07 5.8495501e-07 -5.1795219e-07 -1.9619156e-06 -376.67213 0 729600 -376.67213 -376.67213 -7.2025593e-09 -5.0062209e-09 -1.1300667e-08 -5.3007901e-09 -376.67213 0 729666 -376.67213 -376.67213 -1.5480328e-09 -6.5165076e-09 -7.5455097e-10 2.62696e-09 -376.67213 0 Loop time of 0.977096 on 1 procs for 837 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 = -376.479358214 -376.672128669 -376.672128669 Force two-norm initial, final = 2.13931 1.02524e-11 Force max component initial, final = 1.14399 8.42245e-12 Final line search alpha, max atom move = 1 8.42245e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88399 | 0.88399 | 0.88399 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020529 | 0.020529 | 0.020529 | 0.0 | 2.10 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.10 Other | | 0.07149 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729666 -376.54741 -376.54741 -51.040955 -1271.2137 -129.12157 1247.2124 -376.54741 0 729700 -376.70577 -376.70577 -137.45382 -208.3613 -88.8087 -115.19146 -376.70577 0 729800 -376.71217 -376.71217 3.4516656 34.929393 -63.567309 38.992913 -376.71217 0 729900 -376.71238 -376.71238 -0.76133645 -2.6397147 -1.4443312 1.8000366 -376.71238 0 730000 -376.71238 -376.71238 -0.32342794 -1.5591956 0.7529774 -0.16406564 -376.71238 0 730100 -376.71238 -376.71238 -0.00146378 -0.0008238283 0.012159434 -0.015726946 -376.71238 0 730200 -376.71238 -376.71238 9.3782549e-06 -8.1765977e-05 -2.2799538e-05 0.00013270028 -376.71238 0 730300 -376.71238 -376.71238 -2.3414022e-07 1.4146602e-06 -9.9002868e-08 -2.018078e-06 -376.71238 0 730385 -376.71238 -376.71238 2.3475895e-09 -1.3526285e-09 6.6154763e-09 1.7799206e-09 -376.71238 0 Loop time of 0.844638 on 1 procs for 719 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.547414341 -376.712384235 -376.712384235 Force two-norm initial, final = 2.70966 1.31894e-11 Force max component initial, final = 1.63807 8.52745e-12 Final line search alpha, max atom move = 1 8.52745e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77035 | 0.77035 | 0.77035 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015867 | 0.015867 | 0.015867 | 0.0 | 1.88 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.10 Other | | 0.0574 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730385 -376.55866 -376.55866 435.50535 -805.87182 82.057613 2030.3303 -376.55866 0 730400 -376.66943 -376.66943 -136.21353 364.29421 -455.62664 -317.30815 -376.66943 0 730500 -376.69596 -376.69596 22.425295 91.757136 18.128972 -42.610222 -376.69596 0 730600 -376.69834 -376.69834 -52.542706 -11.749263 -76.258816 -69.62004 -376.69834 0 730700 -376.69855 -376.69855 -6.4634582 -2.636921 -7.7883904 -8.9650633 -376.69855 0 730800 -376.69856 -376.69856 0.035545339 -0.079964973 -1.0889157 1.2755166 -376.69856 0 730900 -376.69856 -376.69856 0.0017986223 0.0082232862 -0.0031456317 0.00031821232 -376.69856 0 731000 -376.69856 -376.69856 0.00027269103 7.4695598e-05 -0.00057051374 0.0013138912 -376.69856 0 731100 -376.69856 -376.69856 -3.5872059e-06 -2.9474897e-06 -5.323901e-06 -2.4902269e-06 -376.69856 0 731148 -376.69856 -376.69856 -2.4915727e-08 1.5527363e-08 -1.9703497e-07 1.0676043e-07 -376.69856 0 Loop time of 0.885721 on 1 procs for 763 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 = -376.558655169 -376.698557469 -376.698557469 Force two-norm initial, final = 3.06025 3.59911e-10 Force max component initial, final = 2.61566 2.54318e-10 Final line search alpha, max atom move = 1 2.54318e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80799 | 0.80799 | 0.80799 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016448 | 0.016448 | 0.016448 | 0.0 | 1.86 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.10 Other | | 0.06024 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731148 -376.57463 -376.57463 370.05475 -995.22485 78.542002 2026.8471 -376.57463 0 731200 -376.67392 -376.67392 60.910886 -151.63574 357.8039 -23.435498 -376.67392 0 731300 -376.67756 -376.67756 7.0092279 11.09747 6.254105 3.6761085 -376.67756 0 731400 -376.67771 -376.67771 1.0720498 2.2928339 -0.61854093 1.5418563 -376.67771 0 731500 -376.67771 -376.67771 -0.045359962 0.0043573374 0.0018658431 -0.14230307 -376.67771 0 731600 -376.67771 -376.67771 0.0047017703 -0.026495302 0.014238325 0.026362288 -376.67771 0 731663 -376.67771 -376.67771 -0.0069232411 -0.0040791029 -0.011657585 -0.0050330355 -376.67771 0 Loop time of 0.610516 on 1 procs for 515 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 = -376.574633851 -376.67771257 -376.67771257 Force two-norm initial, final = 3.06056 1.84327e-05 Force max component initial, final = 2.61406 1.50368e-05 Final line search alpha, max atom move = 1 1.50368e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55553 | 0.55553 | 0.55553 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011323 | 0.011323 | 0.011323 | 0.0 | 1.85 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.10 Other | | 0.04294 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17792 Ave neighs/atom = 153.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731663 -376.60927 -376.60927 212.03009 -943.96997 15.084529 1564.9757 -376.60927 0 731700 -376.67818 -376.67818 107.64047 -185.55437 556.43276 -47.956968 -376.67818 0 731800 -376.68245 -376.68245 -6.996857 17.065763 -30.50828 -7.5480543 -376.68245 0 731900 -376.68277 -376.68277 1.1515136 3.2862954 2.4101683 -2.2419228 -376.68277 0 732000 -376.68278 -376.68278 -0.18856618 -0.078545202 -0.15751478 -0.32963855 -376.68278 0 732100 -376.68278 -376.68278 -0.023026674 -0.016827922 -0.027898605 -0.024353495 -376.68278 0 732200 -376.68278 -376.68278 -0.012150388 -0.0088032828 -0.010888265 -0.016759615 -376.68278 0 732300 -376.68278 -376.68278 -0.00074542605 0.0009193342 -0.0024863506 -0.00066926174 -376.68278 0 732324 -376.68278 -376.68278 -0.0083625009 -0.0043690421 -0.011840117 -0.0088783438 -376.68278 0 Loop time of 0.856008 on 1 procs for 661 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 = -376.609270907 -376.682779246 -376.682779246 Force two-norm initial, final = 2.48826 2.0147e-05 Force max component initial, final = 2.01851 1.52601e-05 Final line search alpha, max atom move = 1 1.52601e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75655 | 0.75655 | 0.75655 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016636 | 0.016636 | 0.016636 | 0.0 | 1.94 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.09 Other | | 0.08192 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17798 ave 17798 max 17798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17798 Ave neighs/atom = 153.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732324 -376.67601 -376.67601 331.44076 -314.62394 115.4485 1193.4977 -376.67601 0 732400 -376.71914 -376.71914 -13.387841 -41.292088 13.76777 -12.639206 -376.71914 0 732500 -376.72015 -376.72015 -28.950319 -11.657107 -41.423635 -33.770214 -376.72015 0 732600 -376.72018 -376.72018 1.1706081 -0.1342415 2.2614772 1.3845886 -376.72018 0 732700 -376.72019 -376.72019 0.30591437 0.75992638 -0.13175735 0.28957407 -376.72019 0 732800 -376.72019 -376.72019 0.36449604 0.49286805 -0.14014232 0.74076239 -376.72019 0 732900 -376.72019 -376.72019 0.0070143213 -0.0077427614 0.01009701 0.018688715 -376.72019 0 733000 -376.72019 -376.72019 0.00082379366 0.000941574 0.00093711337 0.00059269361 -376.72019 0 733057 -376.72019 -376.72019 -6.9398372e-05 -1.6731947e-05 -9.7142321e-05 -9.4320849e-05 -376.72019 0 Loop time of 0.891647 on 1 procs for 733 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 = -376.676012243 -376.720187026 -376.720187026 Force two-norm initial, final = 1.76275 1.81999e-07 Force max component initial, final = 1.53855 1.25213e-07 Final line search alpha, max atom move = 1 1.25213e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81465 | 0.81465 | 0.81465 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 1.71 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.06081 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733057 -376.77979 -376.77979 472.18885 521.0036 -13.313989 908.87695 -376.77979 0 733100 -376.81081 -376.81081 -58.576755 56.020142 -144.62242 -87.12799 -376.81081 0 733200 -376.81203 -376.81203 -1.0979851 -3.4417356 4.6056666 -4.4578863 -376.81203 0 733300 -376.81205 -376.81205 -0.88170067 -0.35307077 0.27318944 -2.5652207 -376.81205 0 733400 -376.81205 -376.81205 -0.022202303 -0.11351358 0.028345336 0.018561333 -376.81205 0 733500 -376.81205 -376.81205 3.6785557e-05 -2.3181864e-05 0.00014289071 -9.3521729e-06 -376.81205 0 733592 -376.81205 -376.81205 -8.9452158e-09 -4.7144483e-07 3.3486178e-08 4.1112301e-07 -376.81205 0 Loop time of 0.630161 on 1 procs for 535 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 = -376.77979357 -376.812051785 -376.812051785 Force two-norm initial, final = 1.53324 8.80591e-10 Force max component initial, final = 1.17181 6.08193e-10 Final line search alpha, max atom move = 1 6.08193e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57441 | 0.57441 | 0.57441 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 2.00 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.11 Other | | 0.04228 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733592 -376.84869 -376.84869 376.11879 888.54614 -45.029043 284.83929 -376.84869 0 733600 -376.87384 -376.87384 123.10106 -2.8446424 223.47765 148.67018 -376.87384 0 733700 -376.88602 -376.88602 17.682344 14.166609 31.7729 7.1075237 -376.88602 0 733800 -376.88617 -376.88617 -3.7734158 -6.1327167 2.8284454 -8.0159763 -376.88617 0 733900 -376.88617 -376.88617 2.1062921 2.7008032 1.2425922 2.3754809 -376.88617 0 734000 -376.88618 -376.88618 0.13596817 0.031959728 -0.71003931 1.0859841 -376.88618 0 734100 -376.88618 -376.88618 -0.00083453214 -0.0016996311 0.0001940402 -0.00099800552 -376.88618 0 734200 -376.88618 -376.88618 6.6843336e-06 4.7547244e-05 -1.9666811e-05 -7.827432e-06 -376.88618 0 734300 -376.88618 -376.88618 -2.7679067e-07 -6.1541239e-07 1.2482008e-06 -1.4631604e-06 -376.88618 0 734400 -376.88618 -376.88618 -5.5597562e-11 -4.9251787e-10 -1.8653335e-09 2.1910587e-09 -376.88618 0 734472 -376.88618 -376.88618 -2.0889389e-09 -5.3397176e-10 -2.9048966e-09 -2.8279484e-09 -376.88618 0 Loop time of 1.05826 on 1 procs for 880 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 = -376.848686942 -376.886176896 -376.886176896 Force two-norm initial, final = 1.40041 5.67623e-12 Force max component initial, final = 1.14682 3.75547e-12 Final line search alpha, max atom move = 1 3.75547e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96042 | 0.96042 | 0.96042 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019119 | 0.019119 | 0.019119 | 0.0 | 1.81 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.09 Other | | 0.07758 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 152.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734472 -376.83024 -376.83024 327.92214 986.25951 -95.833014 93.339921 -376.83024 0 734500 -376.88914 -376.88914 -129.30549 1.8330609 -276.01495 -113.73459 -376.88914 0 734600 -376.89309 -376.89309 -21.830105 -15.783555 -25.908119 -23.79864 -376.89309 0 734700 -376.89312 -376.89312 -1.0471132 -2.2749731 -0.56353741 -0.30282902 -376.89312 0 734800 -376.89312 -376.89312 -0.39029342 0.27031015 -0.43408633 -1.0071041 -376.89312 0 734900 -376.89312 -376.89312 0.0089871318 -0.010891804 0.010866074 0.026987126 -376.89312 0 735000 -376.89312 -376.89312 0.00044402543 0.001449928 7.4693338e-05 -0.00019254501 -376.89312 0 735100 -376.89312 -376.89312 5.3534991e-05 3.1083771e-05 -6.4495214e-05 0.00019401642 -376.89312 0 735200 -376.89312 -376.89312 6.9054251e-06 1.8598204e-05 3.1635098e-06 -1.0454379e-06 -376.89312 0 735300 -376.89312 -376.89312 1.0444395e-09 7.2771151e-09 4.0003005e-10 -4.5438266e-09 -376.89312 0 735316 -376.89312 -376.89312 -2.3073405e-10 1.0528941e-09 2.8469699e-10 -2.0297933e-09 -376.89312 0 Loop time of 1.32336 on 1 procs for 844 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 = -376.830242283 -376.893120338 -376.893120338 Force two-norm initial, final = 1.488 3.54232e-12 Force max component initial, final = 1.27465 2.62834e-12 Final line search alpha, max atom move = 1 2.62834e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2139 | 1.2139 | 1.2139 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018994 | 0.018994 | 0.018994 | 0.0 | 1.44 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0036337 | 0.0036337 | 0.0036337 | 0.0 | 0.27 Other | | 0.08656 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735316 -376.68949 -376.68949 563.45604 1653.4445 -40.473828 77.3975 -376.68949 0 735400 -376.79941 -376.79941 67.306405 76.03479 126.94901 -1.0645842 -376.79941 0 735500 -376.79985 -376.79985 -14.56788 4.9117587 -22.664649 -25.950751 -376.79985 0 735600 -376.79989 -376.79989 0.062328968 0.2617134 -0.17087982 0.096153333 -376.79989 0 735700 -376.79989 -376.79989 0.081652339 -0.019875191 0.15129911 0.11353309 -376.79989 0 735788 -376.79989 -376.79989 -0.0015208792 -0.0010657598 -0.0019617696 -0.0015351083 -376.79989 0 Loop time of 0.727524 on 1 procs for 472 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 = -376.689486547 -376.799888051 -376.799888051 Force two-norm initial, final = 2.30134 3.8548e-06 Force max component initial, final = 2.13957 2.54202e-06 Final line search alpha, max atom move = 1 2.54202e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67439 | 0.67439 | 0.67439 | 0.0 | 92.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01021 | 0.01021 | 0.01021 | 0.0 | 1.40 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.08 Other | | 0.04224 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735788 -376.43047 -376.43047 785.34658 1586.9671 410.26662 358.80607 -376.43047 0 735800 -376.57173 -376.57173 -1968.6142 -1852.9157 -1669.3176 -2383.6092 -376.57173 0 735900 -376.83493 -376.83493 -417.39349 -526.16472 -262.5622 -463.45353 -376.83493 0 736000 -376.86659 -376.86659 -15.526805 12.566131 -32.231328 -26.915219 -376.86659 0 736100 -376.86849 -376.86849 0.0049806042 -0.69961663 -0.79428322 1.5088417 -376.86849 0 736200 -376.86856 -376.86856 4.5946242 5.4542536 4.2443417 4.0852774 -376.86856 0 736300 -376.86856 -376.86856 -0.072794339 -0.091606271 -0.067752288 -0.059024458 -376.86856 0 736400 -376.86856 -376.86856 -0.00010093994 0.0010201755 -0.0019004819 0.00057748661 -376.86856 0 736500 -376.86856 -376.86856 -7.2496222e-06 -9.683707e-06 -9.0016703e-06 -3.0634892e-06 -376.86856 0 736600 -376.86856 -376.86856 -2.3158773e-07 -7.293955e-08 -1.9861195e-07 -4.2321169e-07 -376.86856 0 736700 -376.86856 -376.86856 -9.4030186e-09 -1.2084095e-08 -7.4934593e-09 -8.6315013e-09 -376.86856 0 736744 -376.86856 -376.86856 -6.7441213e-10 -1.3929197e-09 1.1648977e-10 -7.4680645e-10 -376.86856 0 Loop time of 1.29563 on 1 procs for 956 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.43046758 -376.868555706 -376.868555706 Force two-norm initial, final = 2.459 3.31811e-12 Force max component initial, final = 2.05504 1.80289e-12 Final line search alpha, max atom move = 1 1.80289e-12 Iterations, force evaluations = 956 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1538 | 1.1538 | 1.1538 | 0.0 | 89.05 Neigh | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.04 Comm | 0.027232 | 0.027232 | 0.027232 | 0.0 | 2.10 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.09 Other | | 0.1127 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17658 ave 17658 max 17658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17658 Ave neighs/atom = 152.224 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736744 -376.47832 -376.47832 681.14082 829.88789 250.10876 963.4258 -376.47832 0 736800 -376.71393 -376.71393 176.37495 -33.946958 1.9564528 561.11536 -376.71393 0 736900 -376.72073 -376.72073 16.166814 7.219373 15.598722 25.682349 -376.72073 0 737000 -376.72104 -376.72104 1.7449914 4.4704797 -0.97292833 1.7374229 -376.72104 0 737100 -376.72106 -376.72106 1.8465501 5.7216938 1.6556956 -1.837739 -376.72106 0 737200 -376.72107 -376.72107 -0.008621442 0.011506397 0.020415798 -0.05778652 -376.72107 0 737300 -376.72107 -376.72107 0.0038381476 -0.0011399617 0.0033963209 0.0092580835 -376.72107 0 737400 -376.72107 -376.72107 3.7882642e-05 0.00014089818 9.5968207e-05 -0.00012321846 -376.72107 0 737500 -376.72107 -376.72107 -4.2647598e-08 -1.0895972e-07 -6.0562011e-08 4.1578935e-08 -376.72107 0 737581 -376.72107 -376.72107 -2.0055362e-08 -2.4237345e-08 -4.9299456e-08 1.3370716e-08 -376.72107 0 Loop time of 1.02001 on 1 procs for 837 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 = -376.478322649 -376.721068521 -376.721068521 Force two-norm initial, final = 2.18321 7.33093e-11 Force max component initial, final = 1.24463 6.36956e-11 Final line search alpha, max atom move = 1 6.36956e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91915 | 0.91915 | 0.91915 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026176 | 0.026176 | 0.026176 | 0.0 | 2.57 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.10 Other | | 0.07349 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737581 -376.26397 -376.26397 804.08794 110.58146 189.99919 2111.6832 -376.26397 0 737600 -376.482 -376.482 816.13766 647.28786 921.26093 879.86419 -376.482 0 737700 -376.49632 -376.49632 1.0035343 18.327458 9.9670568 -25.283912 -376.49632 0 737800 -376.49706 -376.49706 0.26731833 0.15161152 0.6859088 -0.035565322 -376.49706 0 737900 -376.49706 -376.49706 0.22961654 -0.52269624 1.4813848 -0.26983895 -376.49706 0 738000 -376.49706 -376.49706 -0.011807582 -0.0089642809 -0.016900937 -0.0095575281 -376.49706 0 738017 -376.49706 -376.49706 0.00027105964 0.00058834245 0.00069022134 -0.00046538487 -376.49706 0 Loop time of 0.51351 on 1 procs for 436 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 = -376.263974457 -376.497061176 -376.497061176 Force two-norm initial, final = 3.17924 3.14775e-06 Force max component initial, final = 2.72807 8.93117e-07 Final line search alpha, max atom move = 1 8.93117e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4677 | 0.4677 | 0.4677 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010042 | 0.010042 | 0.010042 | 0.0 | 1.96 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.12 Other | | 0.03504 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17694 ave 17694 max 17694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17694 Ave neighs/atom = 152.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738017 -375.99373 -375.99373 1231.1341 -104.3642 490.95801 3306.8084 -375.99373 0 738100 -376.23581 -376.23581 147.49085 116.05203 164.76674 161.65379 -376.23581 0 738200 -376.26732 -376.26732 -16.438405 -39.65988 -16.14258 6.4872463 -376.26732 0 738300 -376.26813 -376.26813 -4.7456073 -20.120611 -6.240061 12.12385 -376.26813 0 738400 -376.26822 -376.26822 2.266544 8.4272896 1.5366491 -3.1643068 -376.26822 0 738500 -376.26823 -376.26823 0.036720067 -0.15029388 0.13818706 0.12226702 -376.26823 0 738600 -376.26823 -376.26823 0.010762721 0.017492995 0.0017928842 0.013002283 -376.26823 0 738700 -376.26823 -376.26823 1.6324006e-05 0.00016476791 -6.7675107e-05 -4.812079e-05 -376.26823 0 738769 -376.26823 -376.26823 2.6339946e-06 1.9841887e-06 3.1662833e-06 2.7515118e-06 -376.26823 0 Loop time of 0.900422 on 1 procs for 752 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.993733933 -376.268234979 -376.268234979 Force two-norm initial, final = 4.63587 6.23682e-09 Force max component initial, final = 4.27959 4.103e-09 Final line search alpha, max atom move = 1 4.103e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78184 | 0.78184 | 0.78184 | 0.0 | 86.83 Neigh | 0.038104 | 0.038104 | 0.038104 | 0.0 | 4.23 Comm | 0.020219 | 0.020219 | 0.020219 | 0.0 | 2.25 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.09 Other | | 0.05927 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17456 ave 17456 max 17456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17456 Ave neighs/atom = 150.483 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738769 -375.93553 -375.93553 1124.1192 -56.067277 386.6044 3041.8203 -375.93553 0 738800 -376.09871 -376.09871 -332.33289 -422.65888 77.565021 -651.90481 -376.09871 0 738900 -376.10328 -376.10328 -6.8073806 16.611354 -7.9387755 -29.094721 -376.10328 0 739000 -376.10338 -376.10338 -1.4633777 -1.0720471 -1.838922 -1.4791641 -376.10338 0 739100 -376.10338 -376.10338 -0.13211492 -0.18494445 -0.24883205 0.037431746 -376.10338 0 739200 -376.10338 -376.10338 0.0072389189 0.015750435 0.014993945 -0.0090276234 -376.10338 0 739300 -376.10338 -376.10338 0.00045922249 -0.00088698167 0.0016996622 0.00056498694 -376.10338 0 739400 -376.10338 -376.10338 1.7284255e-06 4.5317227e-06 -3.2088961e-06 3.8624498e-06 -376.10338 0 739500 -376.10338 -376.10338 -2.6624923e-07 -9.1524696e-08 -4.4981514e-06 3.7909284e-06 -376.10338 0 739600 -376.10338 -376.10338 -1.7968882e-09 -6.7514631e-10 -5.9585288e-09 1.2430105e-09 -376.10338 0 Loop time of 0.995999 on 1 procs for 831 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 = -375.935525655 -376.103384387 -376.103384387 Force two-norm initial, final = 4.25769 1.26476e-11 Force max component initial, final = 3.94244 7.73703e-12 Final line search alpha, max atom move = 1 7.73703e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90934 | 0.90934 | 0.90934 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017842 | 0.017842 | 0.017842 | 0.0 | 1.79 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.10 Other | | 0.06765 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17602 ave 17602 max 17602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17602 Ave neighs/atom = 151.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739600 -375.83345 -375.83345 1034.9597 49.121806 550.41944 2505.338 -375.83345 0 739700 -375.96083 -375.96083 -12.972409 -15.272632 -13.367617 -10.276978 -375.96083 0 739800 -375.96096 -375.96096 0.38903761 -1.5497509 -4.1696044 6.8864681 -375.96096 0 739900 -375.96097 -375.96097 -0.3910556 -0.040727301 -0.85467332 -0.27776619 -375.96097 0 740000 -375.96097 -375.96097 0.19283645 0.30815473 0.033329906 0.23702472 -375.96097 0 740100 -375.96097 -375.96097 0.0013040898 0.0025846449 3.5504329e-05 0.0012921202 -375.96097 0 740189 -375.96097 -375.96097 -0.00047021376 -5.5925281e-06 -0.00050796038 -0.00089708838 -375.96097 0 Loop time of 0.674756 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.833447468 -375.960970495 -375.960970495 Force two-norm initial, final = 3.61715 1.36671e-06 Force max component initial, final = 3.25317 1.16487e-06 Final line search alpha, max atom move = 1 1.16487e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61285 | 0.61285 | 0.61285 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 2.05 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.11 Other | | 0.04724 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740189 -375.73834 -375.73834 828.79155 224.17363 441.26151 1820.9395 -375.73834 0 740200 -375.82558 -375.82558 -657.12145 -221.44755 -1265.9983 -483.91854 -375.82558 0 740300 -375.84395 -375.84395 4.7292282 4.0929402 3.8373437 6.2574008 -375.84395 0 740400 -375.84398 -375.84398 -0.016502245 -2.1401403 0.41006855 1.6805651 -375.84398 0 740500 -375.84398 -375.84398 -0.26587415 -0.22512565 -0.40577464 -0.16672216 -375.84398 0 740600 -375.84398 -375.84398 0.0098924852 0.0011615259 0.016574045 0.011941885 -375.84398 0 740700 -375.84398 -375.84398 -2.5398766e-06 -5.5506692e-06 4.7333171e-06 -6.8022778e-06 -375.84398 0 740800 -375.84398 -375.84398 -6.123554e-08 -3.6712136e-08 -1.0573033e-07 -4.1264159e-08 -375.84398 0 740900 -375.84398 -375.84398 1.3796035e-08 1.9823244e-08 1.4075652e-08 7.48921e-09 -375.84398 0 740919 -375.84398 -375.84398 -3.3826744e-09 -4.4076642e-09 -3.244979e-09 -2.4953801e-09 -375.84398 0 Loop time of 0.833833 on 1 procs for 730 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 = -375.738340873 -375.843976741 -375.843976741 Force two-norm initial, final = 2.74763 1.07574e-11 Force max component initial, final = 2.36796 5.73082e-12 Final line search alpha, max atom move = 1 5.73082e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75829 | 0.75829 | 0.75829 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016271 | 0.016271 | 0.016271 | 0.0 | 1.95 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.10 Other | | 0.05828 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17538 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17538 Ave neighs/atom = 151.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740919 -375.626 -375.626 947.74302 970.91395 489.73223 1382.5829 -375.626 0 741000 -375.71895 -375.71895 1.1157124 0.96121806 11.265551 -8.879632 -375.71895 0 741100 -375.71908 -375.71908 -4.3422168 -6.3462763 -3.5086271 -3.1717471 -375.71908 0 741200 -375.71909 -375.71909 0.57711462 0.72081161 -0.69855201 1.7090843 -375.71909 0 741300 -375.71909 -375.71909 0.0014387536 -0.0083821503 0.0060140523 0.0066843587 -375.71909 0 741400 -375.71909 -375.71909 8.6191503e-05 0.00066860283 -0.00012544429 -0.00028458403 -375.71909 0 741423 -375.71909 -375.71909 -9.1896128e-07 2.2784715e-05 -8.9465233e-06 -1.6595076e-05 -375.71909 0 Loop time of 0.584873 on 1 procs for 504 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 = -375.62599578 -375.719090499 -375.719090499 Force two-norm initial, final = 2.51907 5.1643e-08 Force max component initial, final = 1.80011 2.96401e-08 Final line search alpha, max atom move = 1 2.96401e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52903 | 0.52903 | 0.52903 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 1.87 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.13 Other | | 0.04407 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17520 ave 17520 max 17520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17520 Ave neighs/atom = 151.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741423 -375.41069 -375.41069 772.23571 1461.0672 363.34429 492.29566 -375.41069 0 741500 -375.5282 -375.5282 89.194621 122.85983 65.527981 79.196052 -375.5282 0 741600 -375.52904 -375.52904 -1.3324471 -1.110244 -3.3139665 0.42686914 -375.52904 0 741700 -375.52907 -375.52907 2.8114125 0.72473282 4.9805758 2.7289287 -375.52907 0 741800 -375.52908 -375.52908 0.036468071 -0.23919688 -1.1057899 1.454391 -375.52908 0 741900 -375.52908 -375.52908 0.13521965 0.18652078 0.17921766 0.03992052 -375.52908 0 742000 -375.52908 -375.52908 0.089187855 0.089000212 0.045072755 0.1334906 -375.52908 0 742100 -375.52908 -375.52908 0.00078870144 -0.013296328 -0.0082203285 0.023882761 -375.52908 0 742200 -375.52908 -375.52908 6.9727162e-05 6.3134298e-05 8.1275314e-05 6.4771875e-05 -375.52908 0 742236 -375.52908 -375.52908 -2.2473637e-06 -4.0379421e-06 -1.2318029e-06 -1.472346e-06 -375.52908 0 Loop time of 1.03469 on 1 procs for 813 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.410690995 -375.52907701 -375.52907701 Force two-norm initial, final = 2.26727 7.6348e-09 Force max component initial, final = 1.90513 5.25678e-09 Final line search alpha, max atom move = 1 5.25678e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93549 | 0.93549 | 0.93549 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017418 | 0.017418 | 0.017418 | 0.0 | 1.68 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.10 Other | | 0.08064 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17558 ave 17558 max 17558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17558 Ave neighs/atom = 151.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742236 -375.16079 -375.16079 590.67763 1598.9848 155.45889 17.589241 -375.16079 0 742300 -375.33471 -375.33471 -58.84795 -67.755045 -223.18964 114.40083 -375.33471 0 742400 -375.33739 -375.33739 -11.968749 -3.6763956 -0.59943414 -31.630417 -375.33739 0 742500 -375.3375 -375.3375 -0.0540569 0.50886252 0.11776981 -0.78880303 -375.3375 0 742600 -375.3375 -375.3375 0.014690253 0.014343999 -0.010544141 0.040270901 -375.3375 0 742700 -375.3375 -375.3375 -3.9724374e-06 1.9257418e-05 -6.6179374e-06 -2.4556793e-05 -375.3375 0 742713 -375.3375 -375.3375 8.362535e-09 -4.3368405e-05 5.4030824e-06 3.799041e-05 -375.3375 0 Loop time of 0.589498 on 1 procs for 477 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 = -375.160787011 -375.337495577 -375.337495577 Force two-norm initial, final = 2.38482 7.74388e-08 Force max component initial, final = 2.08663 5.64972e-08 Final line search alpha, max atom move = 1 5.64972e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51796 | 0.51796 | 0.51796 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010008 | 0.010008 | 0.010008 | 0.0 | 1.70 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.09 Other | | 0.06086 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17582 ave 17582 max 17582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17582 Ave neighs/atom = 151.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742713 -375.03875 -375.03875 561.31389 1507.3302 199.07759 -22.466151 -375.03875 0 742800 -375.22718 -375.22718 30.007544 65.460927 107.03505 -82.473347 -375.22718 0 742900 -375.22819 -375.22819 -7.5669411 1.3007087 -20.917167 -3.0843648 -375.22819 0 743000 -375.22832 -375.22832 0.2946811 -0.58287763 7.0674061 -5.6004851 -375.22832 0 743100 -375.22833 -375.22833 0.31205547 -0.41761608 0.89438113 0.45940136 -375.22833 0 743200 -375.22833 -375.22833 -0.29714939 -0.042398331 -0.4707365 -0.37831335 -375.22833 0 743300 -375.22833 -375.22833 -0.0042479581 -0.00687021 -0.0036216671 -0.0022519971 -375.22833 0 743400 -375.22833 -375.22833 -0.0082519263 -0.012900295 -0.0079379832 -0.0039175008 -375.22833 0 743469 -375.22833 -375.22833 3.1598108e-06 6.0083733e-06 -2.4037695e-06 5.8748285e-06 -375.22833 0 Loop time of 0.881211 on 1 procs for 756 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 = -375.038749808 -375.228332723 -375.228332723 Force two-norm initial, final = 2.4441 6.45414e-08 Force max component initial, final = 1.96672 1.86693e-08 Final line search alpha, max atom move = 1 1.86693e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80316 | 0.80316 | 0.80316 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016313 | 0.016313 | 0.016313 | 0.0 | 1.85 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.10 Other | | 0.0607 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17576 ave 17576 max 17576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17576 Ave neighs/atom = 151.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743469 -375.03546 -375.03546 -51.210581 410.27182 -20.017036 -543.88653 -375.03546 0 743500 -375.20048 -375.20048 -412.50341 -725.09187 -155.9769 -356.44147 -375.20048 0 743600 -375.20923 -375.20923 -30.419398 -53.118071 -31.979403 -6.1607197 -375.20923 0 743700 -375.2094 -375.2094 -1.2102643 -0.40725463 -2.6900255 -0.53351291 -375.2094 0 743800 -375.20941 -375.20941 0.043026303 0.90582398 -0.44839508 -0.32834999 -375.20941 0 743900 -375.20941 -375.20941 -0.0028953682 -3.2458307e-05 -0.0057109211 -0.0029427253 -375.20941 0 744000 -375.20941 -375.20941 -1.3891441e-05 -3.1200913e-05 3.357113e-06 -1.3830523e-05 -375.20941 0 744100 -375.20941 -375.20941 3.4320172e-07 3.6322489e-07 3.8298887e-07 2.833914e-07 -375.20941 0 744200 -375.20941 -375.20941 -8.1482324e-09 1.6366313e-08 1.3801865e-08 -5.4612875e-08 -375.20941 0 744266 -375.20941 -375.20941 -7.502877e-10 -3.1921908e-09 -5.3250238e-10 1.4738301e-09 -375.20941 0 Loop time of 0.91492 on 1 procs for 797 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 = -375.035460744 -375.20941012 -375.20941012 Force two-norm initial, final = 1.83182 5.00632e-12 Force max component initial, final = 1.02177 4.17252e-12 Final line search alpha, max atom move = 1 4.17252e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83552 | 0.83552 | 0.83552 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016795 | 0.016795 | 0.016795 | 0.0 | 1.84 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.10 Other | | 0.06147 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17550 ave 17550 max 17550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17550 Ave neighs/atom = 151.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744266 -375.05442 -375.05442 -340.34543 -11.581699 -138.48585 -870.96874 -375.05442 0 744300 -375.19297 -375.19297 -9.3232659 -214.51695 91.284374 95.262774 -375.19297 0 744400 -375.19941 -375.19941 5.3546521 4.8403562 -1.9336328 13.157233 -375.19941 0 744500 -375.19945 -375.19945 5.6626235 8.2568468 7.4730185 1.2580051 -375.19945 0 744600 -375.19945 -375.19945 -0.96290253 -1.5398679 -1.6145671 0.2657274 -375.19945 0 744700 -375.19945 -375.19945 0.031011233 0.07325314 0.031160148 -0.011379587 -375.19945 0 744800 -375.19945 -375.19945 0.00051371172 0.0014862989 -0.0003411618 0.00039599803 -375.19945 0 744807 -375.19945 -375.19945 -0.00016211759 -0.00036228091 -0.00016860512 4.4533262e-05 -375.19945 0 Loop time of 0.68125 on 1 procs for 541 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 = -375.054417054 -375.199454858 -375.199454858 Force two-norm initial, final = 1.99546 5.8364e-07 Force max component initial, final = 1.13662 4.73416e-07 Final line search alpha, max atom move = 1 4.73416e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60554 | 0.60554 | 0.60554 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012847 | 0.012847 | 0.012847 | 0.0 | 1.89 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.09 Other | | 0.06211 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17520 ave 17520 max 17520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17520 Ave neighs/atom = 151.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744807 -375.03626 -375.03626 -95.93304 322.93784 -140.29336 -470.44361 -375.03626 0 744900 -375.18918 -375.18918 38.515463 22.344829 98.643939 -5.4423774 -375.18918 0 745000 -375.21393 -375.21393 100.6606 106.8066 78.377978 116.79723 -375.21393 0 745100 -375.21727 -375.21727 -41.900713 -25.221743 8.4390008 -108.9194 -375.21727 0 745200 -375.21799 -375.21799 -9.2709075 0.011394299 -7.8149018 -20.009215 -375.21799 0 745300 -375.21815 -375.21815 0.4103313 -0.0030178984 0.71315108 0.52086072 -375.21815 0 745400 -375.21815 -375.21815 -0.077607653 -0.068382671 -0.054754697 -0.10968559 -375.21815 0 745500 -375.21815 -375.21815 0.00014964079 0.0020636773 -0.0030938015 0.0014790466 -375.21815 0 745600 -375.21815 -375.21815 4.3408275e-08 1.2448973e-06 -3.4994371e-07 -7.6472877e-07 -375.21815 0 745700 -375.21815 -375.21815 6.7334614e-09 -3.6977801e-11 9.3648513e-09 1.0872511e-08 -375.21815 0 745748 -375.21815 -375.21815 -3.2651446e-09 -1.2319462e-08 -2.3658308e-09 4.8898585e-09 -375.21815 0 Loop time of 1.18886 on 1 procs for 941 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 = -375.036258622 -375.218145564 -375.218145564 Force two-norm initial, final = 1.79415 1.80052e-11 Force max component initial, final = 0.943469 1.59773e-11 Final line search alpha, max atom move = 1 1.59773e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0325 | 1.0325 | 1.0325 | 0.0 | 86.85 Neigh | 0.052766 | 0.052766 | 0.052766 | 0.0 | 4.44 Comm | 0.024362 | 0.024362 | 0.024362 | 0.0 | 2.05 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.09 Other | | 0.07793 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17876 ave 17876 max 17876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17876 Ave neighs/atom = 154.103 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745748 -375.15096 -375.15096 -344.89479 341.69099 -376.37588 -999.99948 -375.15096 0 745800 -375.35019 -375.35019 -311.73065 -86.658911 -618.47278 -230.06026 -375.35019 0 745900 -375.37338 -375.37338 -45.237934 -24.265192 -9.2074881 -102.24112 -375.37338 0 746000 -375.37569 -375.37569 -1.4467071 1.3748278 -4.6036116 -1.1113376 -375.37569 0 746100 -375.3757 -375.3757 -0.11707045 1.3451488 -1.5226126 -0.17374755 -375.3757 0 746200 -375.37571 -375.37571 -0.05154967 -0.29780428 -0.015168237 0.1583235 -375.37571 0 746300 -375.37571 -375.37571 0.006759644 -0.022936763 0.036715238 0.0065004573 -375.37571 0 746400 -375.37571 -375.37571 0.054747211 0.084372072 0.02530954 0.054560022 -375.37571 0 746463 -375.37571 -375.37571 -0.00011777103 0.00062372893 -0.00027771936 -0.00069932265 -375.37571 0 Loop time of 0.859678 on 1 procs for 715 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 = -375.150964358 -375.375706004 -375.375706004 Force two-norm initial, final = 2.20715 5.01182e-06 Force max component initial, final = 1.29798 1.11925e-06 Final line search alpha, max atom move = 1 1.11925e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76881 | 0.76881 | 0.76881 | 0.0 | 89.43 Neigh | 0.015543 | 0.015543 | 0.015543 | 0.0 | 1.81 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 1.83 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.10 Other | | 0.05852 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746463 -375.3886 -375.3886 -143.22434 751.70922 -504.51674 -676.86552 -375.3886 0 746500 -375.58242 -375.58242 186.63017 -202.34164 303.72233 458.50982 -375.58242 0 746600 -375.59249 -375.59249 1.1657646 -5.7743661 9.7290017 -0.45734177 -375.59249 0 746700 -375.5938 -375.5938 8.1592588 21.859716 23.360812 -20.742752 -375.5938 0 746800 -375.59389 -375.59389 -0.77342857 -1.5688683 -0.29888787 -0.45252957 -375.59389 0 746900 -375.59389 -375.59389 0.10419695 0.32292648 0.15494654 -0.16528217 -375.59389 0 747000 -375.59389 -375.59389 0.0083651456 0.018301544 -0.026897693 0.033691585 -375.59389 0 747100 -375.59389 -375.59389 0.00095141197 0.0010034816 0.00082369123 0.0010270631 -375.59389 0 747200 -375.59389 -375.59389 -3.9059775e-06 -7.408129e-05 1.8686158e-05 4.3677199e-05 -375.59389 0 747300 -375.59389 -375.59389 -7.6180546e-09 -1.1963787e-08 1.6129889e-09 -1.2503366e-08 -375.59389 0 747338 -375.59389 -375.59389 -6.155331e-09 -3.3824971e-09 -2.4368946e-09 -1.2646601e-08 -375.59389 0 Loop time of 0.983474 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.388602899 -375.593891392 -375.593891392 Force two-norm initial, final = 2.25022 2.57687e-11 Force max component initial, final = 0.973257 1.63705e-11 Final line search alpha, max atom move = 1 1.63705e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8952 | 0.8952 | 0.8952 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018455 | 0.018455 | 0.018455 | 0.0 | 1.88 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.11 Other | | 0.06852 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747338 -375.61085 -375.61085 -292.29722 328.90102 -682.30178 -523.49089 -375.61085 0 747400 -375.82559 -375.82559 43.474376 67.859905 29.909624 32.653599 -375.82559 0 747500 -375.83062 -375.83062 10.104787 47.50469 105.60293 -122.79326 -375.83062 0 747600 -375.83085 -375.83085 -6.6727566 -1.6782584 0.30730899 -18.64732 -375.83085 0 747700 -375.83088 -375.83088 -0.69050376 -3.6390605 -1.8263088 3.3938581 -375.83088 0 747800 -375.83088 -375.83088 -0.29059423 -0.24610015 -0.32476004 -0.3009225 -375.83088 0 747900 -375.83088 -375.83088 0.00094308539 0.0022223445 -0.0035152906 0.0041222023 -375.83088 0 747965 -375.83088 -375.83088 6.7137163e-05 9.9112672e-05 0.00042927869 -0.00032697987 -375.83088 0 Loop time of 0.70168 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.610850288 -375.830879724 -375.830879724 Force two-norm initial, final = 2.06902 7.81472e-07 Force max component initial, final = 0.883185 5.55897e-07 Final line search alpha, max atom move = 1 5.55897e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63841 | 0.63841 | 0.63841 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013477 | 0.013477 | 0.013477 | 0.0 | 1.92 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.12 Other | | 0.04885 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17638 ave 17638 max 17638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17638 Ave neighs/atom = 152.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747965 -375.83919 -375.83919 -88.687305 -159.42481 -384.9897 278.35259 -375.83919 0 748000 -376.05355 -376.05355 592.19341 303.57796 718.02398 754.9783 -376.05355 0 748100 -376.06181 -376.06181 -30.438599 -12.299043 -33.786755 -45.229998 -376.06181 0 748200 -376.06252 -376.06252 -1.2603286 -1.9726276 0.65038902 -2.4587473 -376.06252 0 748300 -376.06252 -376.06252 0.34647553 0.42170909 0.14494488 0.47277261 -376.06252 0 748400 -376.06252 -376.06252 0.004964788 0.0068454721 0.0006737026 0.0073751891 -376.06252 0 748471 -376.06252 -376.06252 -0.0033267654 -0.0061907281 0.00079731323 -0.0045868813 -376.06252 0 Loop time of 0.579154 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.839191756 -376.062523185 -376.062523185 Force two-norm initial, final = 1.75352 1.74561e-05 Force max component initial, final = 0.505957 8.01079e-06 Final line search alpha, max atom move = 1 8.01079e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52767 | 0.52767 | 0.52767 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011322 | 0.011322 | 0.011322 | 0.0 | 1.95 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.10 Other | | 0.03945 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748471 -376.10286 -376.10286 51.154977 -662.61692 -189.23752 1005.3194 -376.10286 0 748500 -376.29385 -376.29385 -472.70292 -722.23542 -715.50383 19.630481 -376.29385 0 748600 -376.30557 -376.30557 -7.8033676 6.4733794 -3.2155463 -26.667936 -376.30557 0 748700 -376.30695 -376.30695 1.9480208 2.9936996 -1.2742425 4.1246054 -376.30695 0 748800 -376.30696 -376.30696 0.37431057 0.31141875 0.27464718 0.53686579 -376.30696 0 748900 -376.30696 -376.30696 0.07580882 0.031555151 0.080016396 0.11585491 -376.30696 0 749000 -376.30696 -376.30696 0.0015314146 0.002430566 0.0013264837 0.00083719406 -376.30696 0 749100 -376.30696 -376.30696 2.9244211e-05 1.6253163e-05 3.4216341e-05 3.7263131e-05 -376.30696 0 749200 -376.30696 -376.30696 6.755873e-08 2.4390954e-07 -8.4010926e-08 4.2777574e-08 -376.30696 0 749266 -376.30696 -376.30696 -5.5700538e-09 -6.4612282e-09 -7.0373434e-09 -3.2115899e-09 -376.30696 0 Loop time of 0.903117 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.102855828 -376.306962095 -376.306962095 Force two-norm initial, final = 2.13678 1.41842e-11 Force max component initial, final = 1.29929 9.10249e-12 Final line search alpha, max atom move = 1 9.10249e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81557 | 0.81557 | 0.81557 | 0.0 | 90.31 Neigh | 0.0066178 | 0.0066178 | 0.0066178 | 0.0 | 0.73 Comm | 0.017232 | 0.017232 | 0.017232 | 0.0 | 1.91 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.11 Other | | 0.06258 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17510 ave 17510 max 17510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17510 Ave neighs/atom = 150.948 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749266 -376.32798 -376.32798 18.937944 -1005.3446 -74.93222 1137.0906 -376.32798 0 749300 -376.4586 -376.4586 -75.280199 -5.2414487 36.385987 -256.98513 -376.4586 0 749400 -376.46754 -376.46754 15.652065 15.870175 16.556225 14.529796 -376.46754 0 749500 -376.46781 -376.46781 2.2148469 0.77055328 -1.2129922 7.0869798 -376.46781 0 749600 -376.46782 -376.46782 -1.4019715 0.21081974 -2.0189541 -2.3977802 -376.46782 0 749700 -376.46782 -376.46782 0.0084030381 0.023929771 0.10653669 -0.10525734 -376.46782 0 749800 -376.46782 -376.46782 0.0064089561 0.0087816156 0.0071913216 0.003253931 -376.46782 0 749900 -376.46782 -376.46782 0.0031725872 0.0087112956 0.0048085408 -0.0040020748 -376.46782 0 750000 -376.46782 -376.46782 -0.00014654404 -0.00027028449 -0.00033886286 0.00016951522 -376.46782 0 750100 -376.46782 -376.46782 -1.205029e-08 -3.4528522e-08 1.6461158e-08 -1.8083506e-08 -376.46782 0 750127 -376.46782 -376.46782 3.433329e-08 4.4214625e-08 2.2480118e-08 3.6305126e-08 -376.46782 0 Loop time of 0.97085 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.327983597 -376.467816898 -376.467816898 Force two-norm initial, final = 2.25885 8.22457e-11 Force max component initial, final = 1.47006 5.72681e-11 Final line search alpha, max atom move = 1 5.72681e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88336 | 0.88336 | 0.88336 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 1.88 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.11 Other | | 0.06802 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17694 ave 17694 max 17694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17694 Ave neighs/atom = 152.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750127 -376.43366 -376.43366 -32.125182 -1106.4444 73.0308 937.03807 -376.43366 0 750200 -376.52609 -376.52609 75.716855 72.97243 50.314301 103.86383 -376.52609 0 750300 -376.52689 -376.52689 -2.0631006 15.87927 -15.135061 -6.9335107 -376.52689 0 750400 -376.52693 -376.52693 -2.1198089 -6.1854834 -1.3242084 1.1502652 -376.52693 0 750500 -376.52694 -376.52694 -0.27518059 -0.023693407 -0.26466884 -0.53717952 -376.52694 0 750600 -376.52694 -376.52694 -0.011005254 -0.012811904 -0.021535326 0.0013314685 -376.52694 0 750672 -376.52694 -376.52694 -0.00061373014 -0.0022643811 0.0004217262 1.4645174e-06 -376.52694 0 Loop time of 0.621345 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.433657923 -376.526935417 -376.526935417 Force two-norm initial, final = 2.06901 3.02269e-06 Force max component initial, final = 1.43017 2.93227e-06 Final line search alpha, max atom move = 1 2.93227e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56455 | 0.56455 | 0.56455 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011995 | 0.011995 | 0.011995 | 0.0 | 1.93 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.11 Other | | 0.04403 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750672 -376.48827 -376.48827 -197.74522 -1209.6351 161.12638 455.27308 -376.48827 0 750700 -376.54913 -376.54913 -250.1456 -78.880397 -522.41405 -149.14237 -376.54913 0 750800 -376.55479 -376.55479 -6.6934396 19.32037 -14.497912 -24.902777 -376.55479 0 750900 -376.55485 -376.55485 -5.0035026 -3.8581559 -8.872318 -2.2800338 -376.55485 0 751000 -376.55486 -376.55486 -0.28172894 0.63230981 -0.52038717 -0.95710945 -376.55486 0 751100 -376.55486 -376.55486 -0.00021510336 -0.0064193444 -0.00069241783 0.0064664522 -376.55486 0 751200 -376.55486 -376.55486 0.00011783639 2.8514344e-05 0.00015987707 0.00016511775 -376.55486 0 751300 -376.55486 -376.55486 1.6558968e-07 1.012905e-06 4.9039843e-08 -5.6517576e-07 -376.55486 0 751305 -376.55486 -376.55486 1.0793639e-06 3.6024446e-06 -5.4526004e-06 5.0882473e-06 -376.55486 0 Loop time of 0.724565 on 1 procs for 633 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 = -376.488266924 -376.554857494 -376.554857494 Force two-norm initial, final = 1.87116 1.08921e-08 Force max component initial, final = 1.56168 7.02181e-09 Final line search alpha, max atom move = 1 7.02181e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65783 | 0.65783 | 0.65783 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 2.04 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.12 Other | | 0.05098 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751305 -376.59195 -376.59195 -404.38844 -690.43878 39.59462 -562.32117 -376.59195 0 751400 -376.6499 -376.6499 27.868865 31.604764 15.195945 36.805885 -376.6499 0 751500 -376.64995 -376.64995 3.7991719 1.1030762 5.9387547 4.3556847 -376.64995 0 751600 -376.64996 -376.64996 0.0082838376 0.20063438 -0.045573004 -0.13020987 -376.64996 0 751700 -376.64996 -376.64996 -0.008259646 -0.019519882 -0.011219076 0.0059600197 -376.64996 0 751783 -376.64996 -376.64996 -0.00027743947 -0.00055846775 -0.0001284567 -0.00014539397 -376.64996 0 Loop time of 0.587143 on 1 procs for 478 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 = -376.591946579 -376.649959828 -376.649959828 Force two-norm initial, final = 1.42592 7.66407e-07 Force max component initial, final = 0.889736 7.19432e-07 Final line search alpha, max atom move = 1 7.19432e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53208 | 0.53208 | 0.53208 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011607 | 0.011607 | 0.011607 | 0.0 | 1.98 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.11 Other | | 0.04275 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17770 ave 17770 max 17770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17770 Ave neighs/atom = 153.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751783 -376.7871 -376.7871 -412.35935 413.2349 -206.41085 -1443.9021 -376.7871 0 751800 -376.83459 -376.83459 96.458743 57.562323 141.95584 89.858067 -376.83459 0 751900 -376.84452 -376.84452 -37.5995 -59.779847 -29.433439 -23.585214 -376.84452 0 752000 -376.8446 -376.8446 1.2299036 0.7620454 2.5724383 0.35522719 -376.8446 0 752100 -376.84461 -376.84461 -0.46316285 0.10037859 -0.8156741 -0.67419305 -376.84461 0 752200 -376.84461 -376.84461 -0.1279578 -0.20566837 -0.13164403 -0.046560994 -376.84461 0 752300 -376.84461 -376.84461 -0.091824415 -0.14694519 -0.050152285 -0.078375767 -376.84461 0 752400 -376.84461 -376.84461 -0.033739493 -0.054797443 -0.031263348 -0.015157687 -376.84461 0 752496 -376.84461 -376.84461 -0.001416241 -0.0013052024 -0.001493681 -0.0014498398 -376.84461 0 Loop time of 0.814637 on 1 procs for 713 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 = -376.787101895 -376.844611951 -376.844611951 Force two-norm initial, final = 2.13756 4.6248e-06 Force max component initial, final = 1.85657 1.91765e-06 Final line search alpha, max atom move = 1 1.91765e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74031 | 0.74031 | 0.74031 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015744 | 0.015744 | 0.015744 | 0.0 | 1.93 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.11 Other | | 0.05758 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17806 ave 17806 max 17806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17806 Ave neighs/atom = 153.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752496 -376.99485 -376.99485 -346.5085 1219.3047 -111.93341 -2146.8968 -376.99485 0 752500 -377.04106 -377.04106 -2564.5699 -2150.1184 -3284.6703 -2258.921 -377.04106 0 752600 -377.08169 -377.08169 -7.9385237 0.40477533 -13.152806 -11.06754 -377.08169 0 752700 -377.08257 -377.08257 5.8979942 -0.12930403 -1.1884783 19.011765 -377.08257 0 752800 -377.08263 -377.08263 -0.19760803 0.07887987 -0.85222883 0.18052487 -377.08263 0 752900 -377.08263 -377.08263 0.00048478853 0.015464355 0.061274059 -0.075284048 -377.08263 0 753000 -377.08263 -377.08263 -2.7203653e-05 -7.0702781e-05 4.7650913e-05 -5.855909e-05 -377.08263 0 753100 -377.08263 -377.08263 -4.1849927e-07 -2.2711914e-06 2.3938123e-06 -1.3781187e-06 -377.08263 0 753119 -377.08263 -377.08263 5.5516093e-06 3.2090135e-06 7.5114004e-06 5.934414e-06 -377.08263 0 Loop time of 1.10142 on 1 procs for 623 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 = -376.994854447 -377.082627178 -377.082627178 Force two-norm initial, final = 3.30122 1.29868e-08 Force max component initial, final = 2.75634 9.62348e-09 Final line search alpha, max atom move = 1 9.62348e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95938 | 0.95938 | 0.95938 | 0.0 | 87.10 Neigh | 0.048012 | 0.048012 | 0.048012 | 0.0 | 4.36 Comm | 0.015788 | 0.015788 | 0.015788 | 0.0 | 1.43 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.07 Other | | 0.07729 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2639 ave 2639 max 2639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17974 ave 17974 max 17974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17974 Ave neighs/atom = 154.948 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753119 -377.1115 -377.1115 47.530335 2523.3769 110.30201 -2491.0879 -377.1115 0 753200 -377.29321 -377.29321 -141.57697 -195.39072 -131.81342 -97.52678 -377.29321 0 753300 -377.29712 -377.29712 -3.521161 -9.285725 -6.3804603 5.1027022 -377.29712 0 753400 -377.29773 -377.29773 -5.8812248 -3.3102121 -8.1846946 -6.1487677 -377.29773 0 753500 -377.2978 -377.2978 1.2022621 1.5502466 1.926002 0.1305378 -377.2978 0 753600 -377.2978 -377.2978 0.25973994 0.36606285 0.11074702 0.30240996 -377.2978 0 753700 -377.2978 -377.2978 0.10944748 -0.0016078732 0.20692238 0.12302795 -377.2978 0 753800 -377.2978 -377.2978 0.10533399 0.2242962 0.16141894 -0.069713158 -377.2978 0 753900 -377.2978 -377.2978 0.0004070175 -0.012359571 0.0077333679 0.0058472559 -377.2978 0 754000 -377.2978 -377.2978 0.0041428631 -0.0025023753 0.018287572 -0.0033566078 -377.2978 0 754100 -377.2978 -377.2978 6.8740147e-05 0.0001091887 0.0010552251 -0.00095819339 -377.2978 0 754179 -377.2978 -377.2978 -6.0575086e-06 9.4765863e-06 -1.8289245e-05 -9.359867e-06 -377.2978 0 Loop time of 1.29843 on 1 procs for 1060 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 = -377.111498566 -377.297796283 -377.297796283 Force two-norm initial, final = 4.66531 1.12027e-07 Force max component initial, final = 3.23513 2.43692e-08 Final line search alpha, max atom move = 1 2.43692e-08 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1515 | 1.1515 | 1.1515 | 0.0 | 88.68 Neigh | 0.034847 | 0.034847 | 0.034847 | 0.0 | 2.68 Comm | 0.025911 | 0.025911 | 0.025911 | 0.0 | 2.00 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.10 Other | | 0.08475 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754179 -377.21297 -377.21297 326.84211 2590.2057 144.82688 -1754.5063 -377.21297 0 754200 -377.41613 -377.41613 -1239.5564 -1672.8153 -1313.0094 -732.84448 -377.41613 0 754300 -377.43864 -377.43864 21.964737 19.775267 26.716156 19.402787 -377.43864 0 754400 -377.43976 -377.43976 -2.0453938 -2.8200589 -2.3564168 -0.95970582 -377.43976 0 754500 -377.43977 -377.43977 0.50698024 0.53661611 -0.20160967 1.1859343 -377.43977 0 754600 -377.43977 -377.43977 0.041482334 0.059389711 -0.036249059 0.10130635 -377.43977 0 754700 -377.43977 -377.43977 0.0044831966 0.0022137772 0.008041709 0.0031941036 -377.43977 0 754800 -377.43977 -377.43977 0.0002906084 -0.00013110751 0.001293192 -0.00029025926 -377.43977 0 754900 -377.43977 -377.43977 -1.2245109e-06 2.1038182e-05 2.1526037e-05 -4.6237753e-05 -377.43977 0 755000 -377.43977 -377.43977 2.0159629e-07 2.2295543e-07 8.6679748e-08 2.9515369e-07 -377.43977 0 755012 -377.43977 -377.43977 6.3438676e-08 6.7081984e-08 8.4376645e-08 3.8857397e-08 -377.43977 0 Loop time of 0.950857 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.212972927 -377.43976536 -377.43976536 Force two-norm initial, final = 4.20542 1.47247e-10 Force max component initial, final = 3.31848 1.08076e-10 Final line search alpha, max atom move = 1 1.08076e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86744 | 0.86744 | 0.86744 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017858 | 0.017858 | 0.017858 | 0.0 | 1.88 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.10 Other | | 0.0644 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17894 ave 17894 max 17894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17894 Ave neighs/atom = 154.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755012 -377.08325 -377.08325 1436.6479 3494.9149 816.95966 -1.9309473 -377.08325 0 755100 -377.35183 -377.35183 33.977483 1.9391772 48.399612 51.59366 -377.35183 0 755200 -377.35286 -377.35286 -35.096117 -34.473061 -37.303242 -33.512048 -377.35286 0 755300 -377.3529 -377.3529 -5.88475 -6.7491483 -8.5390019 -2.3660997 -377.3529 0 755400 -377.3529 -377.3529 -0.011456309 0.13149972 -0.167813 0.0019443504 -377.3529 0 755500 -377.3529 -377.3529 -0.00022840205 -0.0004165237 -0.00013398772 -0.00013469475 -377.3529 0 755600 -377.3529 -377.3529 -2.1743105e-06 -2.8165129e-06 -2.4391873e-06 -1.2672312e-06 -377.3529 0 755634 -377.3529 -377.3529 -2.9809879e-08 3.6498145e-07 -3.3167814e-07 -1.2273294e-07 -377.3529 0 Loop time of 0.710045 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.08324841 -377.352902704 -377.352902704 Force two-norm initial, final = 4.83985 7.06886e-10 Force max component initial, final = 4.47779 4.66998e-10 Final line search alpha, max atom move = 1 4.66998e-10 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6499 | 0.6499 | 0.6499 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012875 | 0.012875 | 0.012875 | 0.0 | 1.81 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.10 Other | | 0.04645 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17946 ave 17946 max 17946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17946 Ave neighs/atom = 154.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755634 -376.71915 -376.71915 1774.5149 2442.7026 1117.3845 1763.4577 -376.71915 0 755700 -377.02868 -377.02868 100.10986 -112.70566 229.40243 183.63279 -377.02868 0 755800 -377.0355 -377.0355 1.7484905 -22.034709 19.317038 7.9631426 -377.0355 0 755900 -377.03571 -377.03571 -7.4641248 5.3300832 -21.272818 -6.4496398 -377.03571 0 756000 -377.03572 -377.03572 -0.79053621 -0.30500773 -0.83077768 -1.2358232 -377.03572 0 756100 -377.03572 -377.03572 -0.0061690901 -0.024162091 -0.00035267496 0.0060074952 -377.03572 0 756169 -377.03572 -377.03572 0.0013156976 0.00020553183 0.0017739909 0.0019675702 -377.03572 0 Loop time of 0.604709 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.71914527 -377.035719584 -377.035719584 Force two-norm initial, final = 4.50553 3.43019e-06 Force max component initial, final = 3.13542 2.52612e-06 Final line search alpha, max atom move = 1 2.52612e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5523 | 0.5523 | 0.5523 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011234 | 0.011234 | 0.011234 | 0.0 | 1.86 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.11 Other | | 0.0404 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 154.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756169 -376.26999 -376.26999 1992.5696 1376.4424 1412.554 3188.7124 -376.26999 0 756200 -376.62243 -376.62243 496.61716 960.44947 448.11866 81.283339 -376.62243 0 756300 -376.66001 -376.66001 -10.308271 4.7216402 -27.561842 -8.0846098 -376.66001 0 756400 -376.6619 -376.6619 17.559813 26.250947 5.3226631 21.105827 -376.6619 0 756500 -376.66196 -376.66196 0.17222618 0.040564693 -1.0486278 1.5247417 -376.66196 0 756600 -376.66196 -376.66196 0.01519279 -0.10120766 0.1112351 0.03555093 -376.66196 0 756700 -376.66196 -376.66196 -0.0069165566 -0.006045954 -0.00099866509 -0.013705051 -376.66196 0 756800 -376.66196 -376.66196 -0.0002040029 -0.00020777457 -0.0003037236 -0.00010051054 -376.66196 0 756862 -376.66196 -376.66196 -1.3719069e-05 -7.4934664e-06 1.5366421e-05 -4.9030161e-05 -376.66196 0 Loop time of 0.838627 on 1 procs for 693 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 = -376.269991578 -376.661955835 -376.661955835 Force two-norm initial, final = 5.28494 1.29114e-07 Force max component initial, final = 4.09772 6.28386e-08 Final line search alpha, max atom move = 1 6.28386e-08 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73519 | 0.73519 | 0.73519 | 0.0 | 87.67 Neigh | 0.031203 | 0.031203 | 0.031203 | 0.0 | 3.72 Comm | 0.016668 | 0.016668 | 0.016668 | 0.0 | 1.99 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.09 Other | | 0.05464 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17956 ave 17956 max 17956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17956 Ave neighs/atom = 154.793 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756862 -376.04515 -376.04515 1757.6666 533.01227 996.06346 3743.924 -376.04515 0 756900 -376.36804 -376.36804 65.373003 -128.1293 637.8771 -313.6288 -376.36804 0 757000 -376.4032 -376.4032 -34.774336 60.721023 -41.294146 -123.74989 -376.4032 0 757100 -376.40396 -376.40396 -7.2302226 -8.2009861 2.5660613 -16.055743 -376.40396 0 757200 -376.40404 -376.40404 0.13171572 1.2818094 0.58087835 -1.4675406 -376.40404 0 757300 -376.40404 -376.40404 0.27352167 0.96475158 -1.2157671 1.0715805 -376.40404 0 757400 -376.40404 -376.40404 0.0041399469 0.0037283456 0.0069159626 0.0017755325 -376.40404 0 757500 -376.40404 -376.40404 0.00017679726 0.00014484435 -3.4877761e-05 0.00042042519 -376.40404 0 757600 -376.40404 -376.40404 9.9901384e-07 -6.8289165e-06 3.1615171e-06 6.6644409e-06 -376.40404 0 757647 -376.40404 -376.40404 -1.7496298e-08 -2.1154811e-08 -1.0321131e-08 -2.1012952e-08 -376.40404 0 Loop time of 0.932076 on 1 procs for 785 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 = -376.045148908 -376.404040253 -376.404040253 Force two-norm initial, final = 5.49638 4.62142e-11 Force max component initial, final = 4.82197 2.7348e-11 Final line search alpha, max atom move = 1 2.7348e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83607 | 0.83607 | 0.83607 | 0.0 | 89.70 Neigh | 0.014185 | 0.014185 | 0.014185 | 0.0 | 1.52 Comm | 0.018353 | 0.018353 | 0.018353 | 0.0 | 1.97 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.11 Other | | 0.0623 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17600 ave 17600 max 17600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17600 Ave neighs/atom = 151.724 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757647 -375.99023 -375.99023 1344.6711 -178.52877 508.26015 3704.282 -375.99023 0 757700 -376.2571 -376.2571 -69.594505 -96.461476 -438.8459 326.52386 -376.2571 0 757800 -376.27441 -376.27441 44.809293 30.285259 90.48915 13.653469 -376.27441 0 757900 -376.27658 -376.27658 15.811991 -19.472102 30.057213 36.850863 -376.27658 0 758000 -376.27701 -376.27701 -1.7405692 2.1491194 -5.8114111 -1.5594158 -376.27701 0 758100 -376.27714 -376.27714 -9.066854 -13.076538 -7.1981659 -6.9258583 -376.27714 0 758200 -376.27716 -376.27716 -1.4070663 -2.4077014 -0.43643302 -1.3770646 -376.27716 0 758300 -376.27717 -376.27717 0.14289043 0.13422568 0.34273043 -0.048284814 -376.27717 0 758400 -376.27717 -376.27717 -0.37413026 -0.23797028 -0.44177337 -0.44264714 -376.27717 0 758500 -376.27717 -376.27717 -0.049849991 -0.026050692 -0.064815975 -0.058683306 -376.27717 0 758600 -376.27717 -376.27717 -0.00032720738 -0.0030140028 0.0061299612 -0.0040975805 -376.27717 0 758660 -376.27717 -376.27717 0.015495814 0.0048358561 0.0011739582 0.040477627 -376.27717 0 Loop time of 1.50123 on 1 procs for 1013 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.990229183 -376.277166959 -376.277166959 Force two-norm initial, final = 5.22648 5.45709e-05 Force max component initial, final = 4.78057 5.19774e-05 Final line search alpha, max atom move = 1 5.19774e-05 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2844 | 1.2844 | 1.2844 | 0.0 | 85.56 Neigh | 0.097863 | 0.097863 | 0.097863 | 0.0 | 6.52 Comm | 0.034824 | 0.034824 | 0.034824 | 0.0 | 2.32 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.08 Other | | 0.08272 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 108 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758660 -376.06764 -376.06764 649.20077 -530.78902 -97.429922 2575.8213 -376.06764 0 758700 -376.20156 -376.20156 41.317724 42.816285 97.314746 -16.177858 -376.20156 0 758800 -376.20987 -376.20987 -88.990527 -79.125264 5.3979941 -193.24431 -376.20987 0 758900 -376.21109 -376.21109 3.4269428 6.7009168 -3.4716391 7.0515506 -376.21109 0 759000 -376.21118 -376.21118 -0.71494986 -0.91448633 -1.5286754 0.29831218 -376.21118 0 759100 -376.21119 -376.21119 0.94875419 0.58307838 1.4564058 0.8067784 -376.21119 0 759200 -376.21119 -376.21119 0.036214767 0.035137857 0.044552922 0.028953521 -376.21119 0 759227 -376.21119 -376.21119 5.9654302e-05 0.00015188082 -0.00054203613 0.00056911822 -376.21119 0 Loop time of 0.679763 on 1 procs for 567 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 = -376.067636204 -376.211185462 -376.211185462 Force two-norm initial, final = 3.71645 1.6571e-06 Force max component initial, final = 3.33692 7.35022e-07 Final line search alpha, max atom move = 1 7.35022e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60745 | 0.60745 | 0.60745 | 0.0 | 89.36 Neigh | 0.011888 | 0.011888 | 0.011888 | 0.0 | 1.75 Comm | 0.013561 | 0.013561 | 0.013561 | 0.0 | 2.00 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.10 Other | | 0.04608 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17442 ave 17442 max 17442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17442 Ave neighs/atom = 150.362 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759227 -376.00828 -376.00828 66.149451 -881.60547 -458.54025 1538.5941 -376.00828 0 759300 -376.09526 -376.09526 -12.162969 -3.9602981 -21.019685 -11.508924 -376.09526 0 759400 -376.09554 -376.09554 -4.0218773 -1.603643 4.3646879 -14.826677 -376.09554 0 759500 -376.09556 -376.09556 -0.20649121 -0.33975315 0.11092234 -0.39064281 -376.09556 0 759600 -376.09556 -376.09556 0.0064251393 0.0723043 -0.11824033 0.065211446 -376.09556 0 759700 -376.09556 -376.09556 0.010993712 0.012998289 0.015244475 0.0047383719 -376.09556 0 759766 -376.09556 -376.09556 0.001972396 0.0024585528 0.0016250951 0.0018335401 -376.09556 0 Loop time of 0.611701 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.008278975 -376.095559138 -376.095559138 Force two-norm initial, final = 2.64539 4.52895e-06 Force max component initial, final = 1.99733 3.19319e-06 Final line search alpha, max atom move = 1 3.19319e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55647 | 0.55647 | 0.55647 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01192 | 0.01192 | 0.01192 | 0.0 | 1.95 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.10 Other | | 0.0426 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759766 -375.85418 -375.85418 84.417917 -474.1643 -174.61166 902.02971 -375.85418 0 759800 -375.91009 -375.91009 -425.59916 -400.96066 -274.46607 -601.37075 -375.91009 0 759900 -375.91583 -375.91583 -99.575269 -154.37388 -52.211797 -92.140127 -375.91583 0 760000 -375.91641 -375.91641 1.0672473 5.0808275 -1.2873659 -0.59171964 -375.91641 0 760100 -375.91642 -375.91642 0.30184253 0.24733877 0.58695729 0.071231523 -375.91642 0 760200 -375.91642 -375.91642 0.011721402 0.060509018 0.055786425 -0.081131236 -375.91642 0 760300 -375.91642 -375.91642 -0.0028111289 -0.0080403236 0.008056982 -0.008450045 -375.91642 0 760348 -375.91642 -375.91642 0.00015575916 -0.0011455323 -0.0021832341 0.0037960439 -375.91642 0 Loop time of 0.685281 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.854184323 -375.916420264 -375.916420264 Force two-norm initial, final = 1.6065 6.01664e-06 Force max component initial, final = 1.17083 4.93061e-06 Final line search alpha, max atom move = 1 4.93061e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62462 | 0.62462 | 0.62462 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013161 | 0.013161 | 0.013161 | 0.0 | 1.92 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.10 Other | | 0.04668 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17558 ave 17558 max 17558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17558 Ave neighs/atom = 151.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760348 -375.5946 -375.5946 97.685342 104.32886 35.768088 152.95908 -375.5946 0 760400 -375.68823 -375.68823 -151.04408 87.414007 -120.5385 -420.00774 -375.68823 0 760500 -375.69836 -375.69836 28.341414 29.733001 -6.5201761 61.811417 -375.69836 0 760600 -375.69939 -375.69939 -3.4045111 -29.462603 24.774897 -5.5258273 -375.69939 0 760700 -375.69945 -375.69945 -1.1848423 -5.0497932 3.9765458 -2.4812796 -375.69945 0 760800 -375.69946 -375.69946 -0.1463035 -0.074927833 -0.16779654 -0.19618613 -375.69946 0 760900 -375.69946 -375.69946 -0.13795005 -0.14836088 -0.033863135 -0.23162615 -375.69946 0 761000 -375.69946 -375.69946 -0.0502405 -0.022999206 -0.016265291 -0.111457 -375.69946 0 761100 -375.69946 -375.69946 -0.0012493179 0.00063268882 -0.0014247932 -0.0029558492 -375.69946 0 761200 -375.69946 -375.69946 -0.00011992932 -0.00054075338 -0.0014894188 0.0016703842 -375.69946 0 761300 -375.69946 -375.69946 -1.5923113e-06 2.0694484e-05 -1.5566709e-05 -9.9047091e-06 -375.69946 0 761373 -375.69946 -375.69946 1.7217202e-07 2.5066039e-07 3.5269896e-07 -8.6843298e-08 -375.69946 0 Loop time of 1.17134 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.594598219 -375.699459448 -375.699459448 Force two-norm initial, final = 0.744615 8.59697e-10 Force max component initial, final = 0.345005 4.57515e-10 Final line search alpha, max atom move = 1 4.57515e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0637 | 1.0637 | 1.0637 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022189 | 0.022189 | 0.022189 | 0.0 | 1.89 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.10 Other | | 0.08409 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17604 ave 17604 max 17604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17604 Ave neighs/atom = 151.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761373 -375.4669 -375.4669 -53.949739 491.98175 44.030271 -697.86124 -375.4669 0 761400 -375.59507 -375.59507 -618.72564 -140.79823 -1019.0735 -696.30521 -375.59507 0 761500 -375.61205 -375.61205 -12.426909 -4.6100208 -15.890515 -16.780191 -375.61205 0 761600 -375.61242 -375.61242 -1.9785604 -3.186946 11.619257 -14.367993 -375.61242 0 761700 -375.61243 -375.61243 -0.50402596 -4.7105655 2.0348408 1.1636468 -375.61243 0 761800 -375.61243 -375.61243 0.2696102 0.068070833 0.045078416 0.69568134 -375.61243 0 761900 -375.61243 -375.61243 -0.1054319 -0.16220986 -0.043643416 -0.11044242 -375.61243 0 761945 -375.61243 -375.61243 -0.0048593432 0.00095485563 -0.018210194 0.0026773092 -375.61243 0 Loop time of 0.664601 on 1 procs for 572 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.466903682 -375.612427001 -375.612427001 Force two-norm initial, final = 1.40068 3.38197e-05 Force max component initial, final = 0.905764 2.36014e-05 Final line search alpha, max atom move = 1 2.36014e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60489 | 0.60489 | 0.60489 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 1.90 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.10 Other | | 0.04633 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17608 ave 17608 max 17608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17608 Ave neighs/atom = 151.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761945 -375.56354 -375.56354 -323.3725 429.18736 37.66918 -1436.974 -375.56354 0 762000 -375.67789 -375.67789 -37.461435 -33.177872 -33.603903 -45.60253 -375.67789 0 762100 -375.68062 -375.68062 -6.5767433 0.59294807 -14.348085 -5.9750929 -375.68062 0 762200 -375.68071 -375.68071 -0.30513299 -0.35172172 -1.0394266 0.47574939 -375.68071 0 762300 -375.68071 -375.68071 -0.016233282 -0.0087554754 -0.0025808647 -0.037363506 -375.68071 0 762400 -375.68071 -375.68071 -0.020120254 -0.018746587 -0.021762062 -0.019852112 -375.68071 0 762450 -375.68071 -375.68071 -0.00049591901 -0.00083302482 0.00027913173 -0.00093386394 -375.68071 0 Loop time of 0.568013 on 1 procs for 505 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 = -375.563541832 -375.680709251 -375.680709251 Force two-norm initial, final = 2.18971 2.6544e-06 Force max component initial, final = 1.86377 1.2136e-06 Final line search alpha, max atom move = 1 1.2136e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51632 | 0.51632 | 0.51632 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011384 | 0.011384 | 0.011384 | 0.0 | 2.00 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.10 Other | | 0.03965 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 151.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762450 -375.89797 -375.89797 -631.11613 -521.34829 -226.01671 -1145.9834 -375.89797 0 762500 -375.93076 -375.93076 -28.074259 2.7197294 -30.275042 -56.667466 -375.93076 0 762600 -375.9322 -375.9322 1.8269956 16.625782 -17.687763 6.5429671 -375.9322 0 762700 -375.93229 -375.93229 -1.023476 -1.3141565 0.98546163 -2.741733 -375.93229 0 762800 -375.93229 -375.93229 -0.0071361326 0.10534259 0.062792018 -0.189543 -375.93229 0 762900 -375.93229 -375.93229 -0.0009259362 0.0048371644 -0.020498731 0.012883758 -375.93229 0 762992 -375.93229 -375.93229 -0.0029524151 -0.003879194 -0.0094758334 0.0044977821 -375.93229 0 Loop time of 0.618399 on 1 procs for 542 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.897967593 -375.93229216 -375.93229216 Force two-norm initial, final = 1.78254 1.64249e-05 Force max component initial, final = 1.48425 1.22466e-05 Final line search alpha, max atom move = 1 1.22466e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56212 | 0.56212 | 0.56212 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011914 | 0.011914 | 0.011914 | 0.0 | 1.93 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.11 Other | | 0.04355 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17676 ave 17676 max 17676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17676 Ave neighs/atom = 152.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762992 -375.99005 -375.99005 -151.01856 1186.8427 169.75007 -1809.6484 -375.99005 0 763000 -376.06188 -376.06188 36.408648 5.7250153 -35.202119 138.70305 -376.06188 0 763100 -376.08674 -376.08674 7.4512948 7.7718655 10.612328 3.9696905 -376.08674 0 763200 -376.08795 -376.08795 18.40666 7.9748933 13.012205 34.232881 -376.08795 0 763300 -376.08805 -376.08805 -0.75748718 -0.33683817 -1.3915435 -0.54407987 -376.08805 0 763400 -376.08805 -376.08805 -0.34723902 0.4979043 -0.6001493 -0.93947205 -376.08805 0 763500 -376.08805 -376.08805 -0.0075681012 -0.024952366 0.017493187 -0.015245125 -376.08805 0 763600 -376.08805 -376.08805 0.0043302634 0.0038552931 0.0043774688 0.0047580283 -376.08805 0 763700 -376.08805 -376.08805 6.3275095e-06 2.00156e-05 -7.5577667e-05 7.4544596e-05 -376.08805 0 763777 -376.08805 -376.08805 -3.1416384e-08 -1.5223507e-07 5.8751024e-07 -5.2952432e-07 -376.08805 0 Loop time of 0.91469 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.990049377 -376.088053221 -376.088053221 Force two-norm initial, final = 3.00622 1.04671e-09 Force max component initial, final = 2.34082 7.58499e-10 Final line search alpha, max atom move = 1 7.58499e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82139 | 0.82139 | 0.82139 | 0.0 | 89.80 Neigh | 0.012845 | 0.012845 | 0.012845 | 0.0 | 1.40 Comm | 0.017393 | 0.017393 | 0.017393 | 0.0 | 1.90 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.10 Other | | 0.06198 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763777 -376.10078 -376.10078 -267.63091 987.21169 320.31304 -2110.4175 -376.10078 0 763800 -376.22964 -376.22964 -45.4057 45.5829 9.0394555 -190.83946 -376.22964 0 763900 -376.25471 -376.25471 -77.081229 12.584803 -144.78143 -99.047059 -376.25471 0 764000 -376.25598 -376.25598 -25.703097 -21.347853 -48.663144 -7.0982941 -376.25598 0 764100 -376.25599 -376.25599 5.4724577 4.8778174 5.5370254 6.0025304 -376.25599 0 764200 -376.25599 -376.25599 -0.0062216334 -0.021871975 -0.016362082 0.019569156 -376.25599 0 764300 -376.25599 -376.25599 -0.0019673931 0.0050219135 -0.0055502239 -0.0053738688 -376.25599 0 764350 -376.25599 -376.25599 -0.0019503882 -0.0070293237 -0.00024614862 0.0014243076 -376.25599 0 Loop time of 0.698413 on 1 procs for 573 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.100775106 -376.255990537 -376.255990537 Force two-norm initial, final = 3.29704 9.63567e-06 Force max component initial, final = 2.72593 9.04471e-06 Final line search alpha, max atom move = 1 9.04471e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61467 | 0.61467 | 0.61467 | 0.0 | 88.01 Neigh | 0.02437 | 0.02437 | 0.02437 | 0.0 | 3.49 Comm | 0.013547 | 0.013547 | 0.013547 | 0.0 | 1.94 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.10 Other | | 0.045 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17802 ave 17802 max 17802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17802 Ave neighs/atom = 153.466 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764350 -376.24809 -376.24809 -65.405384 824.42216 592.12132 -1612.7596 -376.24809 0 764400 -376.41766 -376.41766 49.519262 -200.85741 188.01934 161.39585 -376.41766 0 764500 -376.41927 -376.41927 2.5597406 7.3040103 -1.8994298 2.2746412 -376.41927 0 764600 -376.41927 -376.41927 0.11829768 0.56206787 -0.18452959 -0.022645243 -376.41927 0 764700 -376.41927 -376.41927 -0.007735598 -0.010144248 -0.0084280257 -0.0046345199 -376.41927 0 764800 -376.41927 -376.41927 -3.0232799e-07 -3.8686494e-06 2.3439208e-06 6.1774465e-07 -376.41927 0 764874 -376.41927 -376.41927 2.700882e-09 -1.8801823e-08 7.878269e-09 1.90262e-08 -376.41927 0 Loop time of 0.594822 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.248086995 -376.419274484 -376.419274484 Force two-norm initial, final = 2.85258 3.87569e-11 Force max component initial, final = 2.07822 2.45443e-11 Final line search alpha, max atom move = 1 2.45443e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54205 | 0.54205 | 0.54205 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011131 | 0.011131 | 0.011131 | 0.0 | 1.87 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.11 Other | | 0.04088 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764874 -376.3676 -376.3676 212.6975 956.69112 457.0813 -775.67994 -376.3676 0 764900 -376.57113 -376.57113 -58.361646 -318.43196 329.09434 -185.74732 -376.57113 0 765000 -376.58064 -376.58064 20.286318 12.251812 29.595454 19.011688 -376.58064 0 765100 -376.58105 -376.58105 8.0744615 11.466117 7.2881218 5.4691452 -376.58105 0 765200 -376.58115 -376.58115 1.725433 1.5035454 2.0547756 1.617978 -376.58115 0 765300 -376.58116 -376.58116 0.14768397 -0.74282392 0.038359561 1.1475163 -376.58116 0 765400 -376.58116 -376.58116 0.00089958348 -0.21214575 0.12497214 0.089872367 -376.58116 0 765436 -376.58116 -376.58116 0.0020546761 -0.022423838 0.025155812 0.0034320549 -376.58116 0 Loop time of 0.646734 on 1 procs for 562 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 = -376.367600691 -376.58115904 -376.58115904 Force two-norm initial, final = 2.33121 4.50781e-05 Force max component initial, final = 1.23198 3.23899e-05 Final line search alpha, max atom move = 1 3.23899e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58923 | 0.58923 | 0.58923 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012194 | 0.012194 | 0.012194 | 0.0 | 1.89 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.11 Other | | 0.04449 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765436 -376.53296 -376.53296 94.28494 327.41065 233.99843 -278.55426 -376.53296 0 765500 -376.73362 -376.73362 -74.13676 -76.160621 -45.035872 -101.21379 -376.73362 0 765600 -376.73495 -376.73495 1.3277061 9.6641313 1.6280599 -7.3090729 -376.73495 0 765700 -376.73506 -376.73506 -1.7378291 -1.2963028 -0.91178013 -3.0054042 -376.73506 0 765800 -376.73506 -376.73506 0.010659655 0.020345948 -0.047375388 0.059008404 -376.73506 0 765889 -376.73506 -376.73506 -0.00036595831 -0.0002744047 -0.00080903225 -1.4437992e-05 -376.73506 0 Loop time of 0.510376 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.532963938 -376.735064347 -376.735064347 Force two-norm initial, final = 1.75428 1.37258e-06 Force max component initial, final = 0.580327 1.04186e-06 Final line search alpha, max atom move = 1 1.04186e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46528 | 0.46528 | 0.46528 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094724 | 0.0094724 | 0.0094724 | 0.0 | 1.86 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.11 Other | | 0.03489 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765889 -376.65996 -376.65996 -177.72513 -827.94982 -10.55014 305.32458 -376.65996 0 765900 -376.82939 -376.82939 -1.7651571 -188.80315 225.88403 -42.376352 -376.82939 0 766000 -376.84821 -376.84821 -67.731327 -35.991106 -142.7084 -24.494474 -376.84821 0 766100 -376.84867 -376.84867 2.1860999 3.1286217 -5.2063179 8.6359958 -376.84867 0 766200 -376.84867 -376.84867 -1.5339864 -0.65453772 -1.1705014 -2.7769201 -376.84867 0 766300 -376.84867 -376.84867 -0.18889658 -0.29521679 -0.38785502 0.11638207 -376.84867 0 766400 -376.84867 -376.84867 -0.16574117 -0.10786229 0.0099978729 -0.39935908 -376.84867 0 766500 -376.84867 -376.84867 -0.28795285 -0.5506862 -0.30053634 -0.012636012 -376.84867 0 766600 -376.84867 -376.84867 -0.2559691 -0.44807441 -0.13511272 -0.18472017 -376.84867 0 766700 -376.84867 -376.84867 -0.048669069 -0.05923992 -0.047680797 -0.039086492 -376.84867 0 766743 -376.84867 -376.84867 0.0016117342 0.0050098204 0.0047558248 -0.0049304426 -376.84867 0 Loop time of 0.988904 on 1 procs for 854 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 = -376.659963626 -376.848672043 -376.848672043 Force two-norm initial, final = 1.96868 1.18343e-05 Force max component initial, final = 1.06636 6.46907e-06 Final line search alpha, max atom move = 1 6.46907e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89721 | 0.89721 | 0.89721 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 1.89 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.03 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.10 Other | | 0.07174 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766743 -376.72103 -376.72103 -47.357458 -1216.7172 -161.13317 1235.778 -376.72103 0 766800 -376.89551 -376.89551 -158.39139 -151.84683 -196.36037 -126.96697 -376.89551 0 766900 -376.89668 -376.89668 1.5456803 1.7788138 9.0113827 -6.1531555 -376.89668 0 767000 -376.89674 -376.89674 -0.221693 1.0343961 0.23350432 -1.9329794 -376.89674 0 767100 -376.89674 -376.89674 -0.38928602 0.23531629 0.77667367 -2.179848 -376.89674 0 767173 -376.89675 -376.89675 0.0078579951 0.0068283671 -0.006657724 0.023403342 -376.89675 0 Loop time of 0.598599 on 1 procs for 430 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.721033619 -376.89674508 -376.89674508 Force two-norm initial, final = 2.6849 5.35049e-05 Force max component initial, final = 1.59129 3.00105e-05 Final line search alpha, max atom move = 1 3.00105e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52292 | 0.52292 | 0.52292 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093293 | 0.0093293 | 0.0093293 | 0.0 | 1.56 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.08 Other | | 0.06577 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767173 -376.71201 -376.71201 242.43396 -961.23929 33.110075 1655.4311 -376.71201 0 767200 -376.84188 -376.84188 -151.52166 -30.765823 -456.19887 32.399714 -376.84188 0 767300 -376.84692 -376.84692 -4.2126239 10.087039 -19.162463 -3.5624476 -376.84692 0 767400 -376.84703 -376.84703 -2.3892598 -13.308355 6.7705439 -0.62996819 -376.84703 0 767500 -376.84704 -376.84704 -0.99897901 -1.0914438 -1.296978 -0.60851532 -376.84704 0 767600 -376.84704 -376.84704 -0.025830818 -0.0094698185 -0.034143839 -0.033878797 -376.84704 0 767700 -376.84704 -376.84704 0.00026888869 0.0046654966 -0.00082674092 -0.0030320896 -376.84704 0 767773 -376.84704 -376.84704 -0.00021663512 -0.0017859662 0.0016802563 -0.00054419552 -376.84704 0 Loop time of 0.676891 on 1 procs for 600 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 = -376.712011249 -376.847044919 -376.847044919 Force two-norm initial, final = 2.7753 3.31881e-06 Force max component initial, final = 2.13076 2.30342e-06 Final line search alpha, max atom move = 1 2.30342e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61029 | 0.61029 | 0.61029 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012117 | 0.012117 | 0.012117 | 0.0 | 1.79 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.10 Other | | 0.05368 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767773 -376.65517 -376.65517 453.83546 -924.64501 155.67763 2130.4738 -376.65517 0 767800 -376.75387 -376.75387 -147.47868 297.24309 -295.67407 -444.00507 -376.75387 0 767900 -376.78619 -376.78619 -43.578125 -14.229719 -50.816603 -65.688052 -376.78619 0 768000 -376.78778 -376.78778 2.0567201 0.42540196 2.2209344 3.5238238 -376.78778 0 768100 -376.78782 -376.78782 -0.37789393 -1.3950023 0.40362143 -0.14230095 -376.78782 0 768200 -376.78783 -376.78783 0.0042925725 0.0236134 0.017075557 -0.02781124 -376.78783 0 768286 -376.78783 -376.78783 -0.0057208142 -0.0077123448 -0.0026611227 -0.0067889752 -376.78783 0 Loop time of 0.579664 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.655167964 -376.787825149 -376.787825149 Force two-norm initial, final = 3.1814 1.42129e-05 Force max component initial, final = 2.7413 9.94912e-06 Final line search alpha, max atom move = 1 9.94912e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5256 | 0.5256 | 0.5256 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010619 | 0.010619 | 0.010619 | 0.0 | 1.83 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.10 Other | | 0.04279 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17794 ave 17794 max 17794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17794 Ave neighs/atom = 153.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768286 -376.66763 -376.66763 298.46985 -1045.8335 89.069361 1852.1737 -376.66763 0 768300 -376.72452 -376.72452 470.01173 441.66905 118.70692 849.6592 -376.72452 0 768400 -376.7594 -376.7594 -54.264143 -12.699261 -93.528279 -56.564889 -376.7594 0 768500 -376.75963 -376.75963 13.738243 10.489297 23.091778 7.633655 -376.75963 0 768600 -376.75966 -376.75966 -0.041912348 -0.0022487883 -0.0070396101 -0.11644864 -376.75966 0 768700 -376.75966 -376.75966 -0.028382794 -0.020050471 -0.040341338 -0.024756574 -376.75966 0 768800 -376.75966 -376.75966 0.00079067922 0.0023030462 -0.0050526931 0.0051216846 -376.75966 0 768900 -376.75966 -376.75966 0.0022367997 0.0014393005 0.0025979686 0.00267313 -376.75966 0 769000 -376.75966 -376.75966 0.00044353606 0.00042311766 0.00035312855 0.00055436197 -376.75966 0 769100 -376.75966 -376.75966 -4.016175e-08 -4.301528e-08 -5.5422528e-08 -2.2047442e-08 -376.75966 0 769200 -376.75966 -376.75966 1.8030104e-10 3.6504797e-09 1.1317673e-09 -4.2413438e-09 -376.75966 0 769240 -376.75966 -376.75966 2.4284866e-09 -2.5404196e-10 2.4166047e-09 5.122897e-09 -376.75966 0 Loop time of 1.07481 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.667625857 -376.759660576 -376.759660576 Force two-norm initial, final = 2.87782 7.93952e-12 Force max component initial, final = 2.38641 6.58802e-12 Final line search alpha, max atom move = 1 6.58802e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97103 | 0.97103 | 0.97103 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02041 | 0.02041 | 0.02041 | 0.0 | 1.90 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.10 Other | | 0.08207 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17818 ave 17818 max 17818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17818 Ave neighs/atom = 153.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769240 -376.7186 -376.7186 369.23773 -417.68767 9.7893347 1515.6115 -376.7186 0 769300 -376.77514 -376.77514 73.565044 97.549965 74.974713 48.170455 -376.77514 0 769400 -376.77616 -376.77616 4.1005469 13.695079 2.075728 -3.4691659 -376.77616 0 769500 -376.7762 -376.7762 -1.6434423 -2.197464 -2.361545 -0.3713178 -376.7762 0 769600 -376.7762 -376.7762 -0.081607961 -0.15917652 0.0068717863 -0.092519145 -376.7762 0 769700 -376.7762 -376.7762 -0.0017564192 -0.0020573359 -0.0030096979 -0.00020222378 -376.7762 0 769706 -376.7762 -376.7762 -5.077673e-05 -0.00032325351 7.9715175e-05 9.1208147e-05 -376.7762 0 Loop time of 0.543071 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.718598632 -376.77619984 -376.77619984 Force two-norm initial, final = 2.16503 2.50367e-06 Force max component initial, final = 1.95342 6.50035e-07 Final line search alpha, max atom move = 1 6.50035e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49526 | 0.49526 | 0.49526 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010034 | 0.010034 | 0.010034 | 0.0 | 1.85 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.11 Other | | 0.03709 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769706 -376.82172 -376.82172 659.04295 363.42235 258.00135 1355.7051 -376.82172 0 769800 -376.86002 -376.86002 -36.135691 -61.802375 -25.903967 -20.700732 -376.86002 0 769900 -376.86069 -376.86069 -6.2113986 -1.4287426 -10.045853 -7.1595997 -376.86069 0 770000 -376.86075 -376.86075 -0.73938836 -1.4876131 -0.80712195 0.076569947 -376.86075 0 770100 -376.86075 -376.86075 -0.047862659 -0.036122604 -0.042054254 -0.065411119 -376.86075 0 770108 -376.86075 -376.86075 -0.0018784507 -0.00043122871 0.012322025 -0.017526148 -376.86075 0 Loop time of 0.464298 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.821719395 -376.860748331 -376.860748331 Force two-norm initial, final = 1.97774 2.86211e-05 Force max component initial, final = 1.74746 2.25891e-05 Final line search alpha, max atom move = 1 2.25891e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42275 | 0.42275 | 0.42275 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086107 | 0.0086107 | 0.0086107 | 0.0 | 1.85 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.12 Other | | 0.03231 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17694 ave 17694 max 17694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17694 Ave neighs/atom = 152.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770108 -376.92717 -376.92717 536.47383 689.49034 50.123259 869.80789 -376.92717 0 770200 -376.96391 -376.96391 70.334297 47.690022 85.272774 78.040096 -376.96391 0 770300 -376.96411 -376.96411 4.0406828 6.1089746 0.4015465 5.6115273 -376.96411 0 770400 -376.96411 -376.96411 -0.69746971 -1.2955348 -0.45502837 -0.34184593 -376.96411 0 770500 -376.96411 -376.96411 -0.012932248 0.24447438 -0.46505713 0.18178601 -376.96411 0 770600 -376.96411 -376.96411 -0.00044634769 -0.00035212262 -0.00081662207 -0.00017029838 -376.96411 0 770700 -376.96411 -376.96411 -2.8585259e-05 -2.7135221e-05 -1.4753824e-05 -4.3866733e-05 -376.96411 0 770800 -376.96411 -376.96411 -5.9106544e-08 -5.7691477e-08 -1.494082e-08 -1.0468734e-07 -376.96411 0 770900 -376.96411 -376.96411 -9.0512234e-10 -2.8182298e-09 6.5058321e-09 -6.4029692e-09 -376.96411 0 770968 -376.96411 -376.96411 9.2657805e-10 -3.6470231e-10 1.7065478e-09 1.4378887e-09 -376.96411 0 Loop time of 0.990327 on 1 procs for 860 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 = -376.927170795 -376.964112131 -376.964112131 Force two-norm initial, final = 1.59628 3.48583e-12 Force max component initial, final = 1.1223 2.20584e-12 Final line search alpha, max atom move = 1 2.20584e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90207 | 0.90207 | 0.90207 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018711 | 0.018711 | 0.018711 | 0.0 | 1.89 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.10 Other | | 0.06834 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17660 ave 17660 max 17660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17660 Ave neighs/atom = 152.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770968 -376.94962 -376.94962 587.23266 1121.8576 -95.960918 735.80127 -376.94962 0 771000 -377.00248 -377.00248 -81.498462 -72.166792 123.65961 -295.98821 -377.00248 0 771100 -377.00393 -377.00393 -2.6075575 -4.9779578 -2.551238 -0.29347662 -377.00393 0 771200 -377.00396 -377.00396 0.74598521 0.80256927 1.2561105 0.17927585 -377.00396 0 771300 -377.00396 -377.00396 0.31446562 0.2361692 0.55146527 0.1557624 -377.00396 0 771400 -377.00396 -377.00396 0.0003234877 0.00091587376 0.00032821794 -0.0002736286 -377.00396 0 771500 -377.00396 -377.00396 9.2927999e-07 1.1350197e-05 -8.9845965e-07 -7.6638972e-06 -377.00396 0 771600 -377.00396 -377.00396 -1.2390373e-09 1.3505857e-08 2.077065e-08 -3.7993619e-08 -377.00396 0 771700 -377.00396 -377.00396 1.1646834e-08 1.130594e-08 1.5217761e-08 8.416802e-09 -377.00396 0 771773 -377.00396 -377.00396 2.7850103e-09 7.4887368e-09 -3.9462228e-09 4.8125171e-09 -377.00396 0 Loop time of 0.947577 on 1 procs for 805 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 = -376.949620117 -377.00395695 -377.00395695 Force two-norm initial, final = 1.88107 1.28502e-11 Force max component initial, final = 1.44969 9.67036e-12 Final line search alpha, max atom move = 1 9.67036e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86214 | 0.86214 | 0.86214 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018163 | 0.018163 | 0.018163 | 0.0 | 1.92 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.10 Other | | 0.06612 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17682 ave 17682 max 17682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17682 Ave neighs/atom = 152.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771773 -376.86252 -376.86252 514.68981 1185.3472 11.411946 347.31025 -376.86252 0 771800 -376.93889 -376.93889 -44.890788 -38.789471 -138.02872 42.145833 -376.93889 0 771900 -376.94586 -376.94586 -16.305975 -21.329849 -6.0719068 -21.51617 -376.94586 0 772000 -376.94591 -376.94591 -4.5033597 0.44207235 -4.1875889 -9.7645624 -376.94591 0 772100 -376.94591 -376.94591 -0.0084968579 0.0069172169 -0.030143695 -0.0022640952 -376.94591 0 772200 -376.94591 -376.94591 -0.0026068806 -0.0001890747 -0.0043196905 -0.0033118766 -376.94591 0 772300 -376.94591 -376.94591 -1.3757305e-06 -1.1729819e-06 -1.3102456e-06 -1.6439639e-06 -376.94591 0 772400 -376.94591 -376.94591 3.8254424e-08 -6.2295346e-08 1.5987902e-07 1.7179599e-08 -376.94591 0 772471 -376.94591 -376.94591 -1.5315511e-09 1.2356933e-09 -2.3674265e-09 -3.46292e-09 -376.94591 0 Loop time of 0.953027 on 1 procs for 698 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 = -376.8625191 -376.945908505 -376.945908505 Force two-norm initial, final = 1.77432 8.17106e-12 Force max component initial, final = 1.53446 4.49364e-12 Final line search alpha, max atom move = 1 4.49364e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87917 | 0.87917 | 0.87917 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015413 | 0.015413 | 0.015413 | 0.0 | 1.62 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.09 Other | | 0.05744 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772471 -376.64316 -376.64316 762.4296 1464.7575 317.9556 504.57571 -376.64316 0 772500 -376.76965 -376.76965 523.84347 -61.822651 998.39456 634.95849 -376.76965 0 772600 -376.78307 -376.78307 -0.16676615 -15.523664 3.5208203 11.502545 -376.78307 0 772700 -376.7845 -376.7845 -6.2339666 -7.1994022 -4.8132108 -6.689287 -376.7845 0 772800 -376.78467 -376.78467 -7.2997961 2.8023878 -14.786733 -9.9150426 -376.78467 0 772900 -377.03014 -377.03014 -281.36312 105.90815 -371.59882 -578.39869 -377.03014 0 773000 -377.06184 -377.06184 -16.139248 27.426781 -2.8105235 -73.034001 -377.06184 0 773100 -377.06335 -377.06335 -12.37118 -2.9988714 -13.141834 -20.972834 -377.06335 0 773200 -377.06337 -377.06337 -0.68163774 -1.3528099 -0.78899937 0.096896081 -377.06337 0 773300 -377.06337 -377.06337 0.01134134 -0.064155317 -0.21266021 0.31083954 -377.06337 0 773400 -377.06337 -377.06337 0.15705457 0.20052862 0.15295057 0.11768453 -377.06337 0 773500 -377.06337 -377.06337 -0.01649928 0.072100792 0.0015610406 -0.12315967 -377.06337 0 773600 -377.06337 -377.06337 0.011797846 0.030272005 0.0035473377 0.001574194 -377.06337 0 773690 -377.06337 -377.06337 -0.0010628398 -0.0011110079 -0.00099666829 -0.0010808433 -377.06337 0 Loop time of 1.54691 on 1 procs for 1219 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 = -376.643163947 -377.063372534 -377.063372534 Force two-norm initial, final = 2.26576 2.38601e-06 Force max component initial, final = 1.89843 1.43613e-06 Final line search alpha, max atom move = 1 1.43613e-06 Iterations, force evaluations = 1219 2437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3361 | 1.3361 | 1.3361 | 0.0 | 86.37 Neigh | 0.046048 | 0.046048 | 0.046048 | 0.0 | 2.98 Comm | 0.029157 | 0.029157 | 0.029157 | 0.0 | 1.88 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.02 Modify | 0.0013893 | 0.0013893 | 0.0013893 | 0.0 | 0.09 Other | | 0.1339 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17874 ave 17874 max 17874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17874 Ave neighs/atom = 154.086 Neighbor list builds = 78 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773690 -376.67428 -376.67428 749.01606 987.16888 320.2471 939.6322 -376.67428 0 773700 -376.83711 -376.83711 305.39827 88.246162 -177.80713 1005.7558 -376.83711 0 773800 -376.91163 -376.91163 169.34713 125.56363 161.41678 221.06099 -376.91163 0 773900 -376.91337 -376.91337 0.29363028 20.185542 -5.4774766 -13.827175 -376.91337 0 774000 -376.91342 -376.91342 -6.9376251 -3.8541033 -9.6830557 -7.2757164 -376.91342 0 774100 -376.91343 -376.91343 0.10708495 0.25035565 -0.35144855 0.42234776 -376.91343 0 774200 -376.91343 -376.91343 0.11097044 -0.13470135 0.32620521 0.14140747 -376.91343 0 774300 -376.91343 -376.91343 0.046698813 0.041923409 0.04720897 0.050964061 -376.91343 0 774400 -376.91343 -376.91343 0.014199846 0.027862799 0.034503434 -0.019766694 -376.91343 0 774500 -376.91343 -376.91343 -3.736167e-07 4.4785566e-06 -6.3021136e-07 -4.9691953e-06 -376.91343 0 774600 -376.91343 -376.91343 7.5006479e-09 9.8837595e-09 1.2560257e-08 5.7927016e-11 -376.91343 0 774676 -376.91343 -376.91343 -1.3526904e-09 3.7267956e-10 -2.5074706e-09 -1.9232801e-09 -376.91343 0 Loop time of 1.17138 on 1 procs for 986 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 = -376.674282491 -376.913433615 -376.913433615 Force two-norm initial, final = 2.21283 4.68509e-12 Force max component initial, final = 1.27525 3.24136e-12 Final line search alpha, max atom move = 1 3.24136e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 88.66 Neigh | 0.029442 | 0.029442 | 0.029442 | 0.0 | 2.51 Comm | 0.022732 | 0.022732 | 0.022732 | 0.0 | 1.94 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.10 Other | | 0.07926 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17470 ave 17470 max 17470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17470 Ave neighs/atom = 150.603 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774676 -376.49587 -376.49587 685.80044 303.91755 13.394487 1740.0893 -376.49587 0 774700 -376.70415 -376.70415 125.73092 427.82271 225.19485 -275.82481 -376.70415 0 774800 -376.71156 -376.71156 26.468963 67.174982 0.39798769 11.833919 -376.71156 0 774900 -376.71195 -376.71195 1.824993 4.1739717 0.81725327 0.48375407 -376.71195 0 775000 -376.71196 -376.71196 -2.2580292 -2.1509822 -3.7887761 -0.83432942 -376.71196 0 775100 -376.71196 -376.71196 -0.12769743 -0.033585608 -0.15522974 -0.19427695 -376.71196 0 775200 -376.71196 -376.71196 -0.065729338 -0.069148753 -0.045198943 -0.082840319 -376.71196 0 775293 -376.71196 -376.71196 0.014528898 0.0072571272 0.026716269 0.0096132976 -376.71196 0 Loop time of 0.728893 on 1 procs for 617 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 = -376.495865465 -376.711962551 -376.711962551 Force two-norm initial, final = 2.72749 4.02533e-05 Force max component initial, final = 2.24781 3.453e-05 Final line search alpha, max atom move = 1 3.453e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66404 | 0.66404 | 0.66404 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013583 | 0.013583 | 0.013583 | 0.0 | 1.86 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.11 Other | | 0.05036 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775293 -376.19695 -376.19695 904.8574 -385.03472 272.42617 2827.1808 -376.19695 0 775300 -376.35931 -376.35931 -199.47202 -191.46782 -49.667313 -357.28092 -376.35931 0 775400 -376.40919 -376.40919 -31.22474 -60.848365 -29.983584 -2.8422711 -376.40919 0 775500 -376.40951 -376.40951 19.654591 14.099268 11.935961 32.928542 -376.40951 0 775600 -376.40952 -376.40952 0.13448384 0.059142648 0.25240269 0.091906165 -376.40952 0 775700 -376.40952 -376.40952 0.0042724812 -0.0061078491 0.008757361 0.010167932 -376.40952 0 775800 -376.40952 -376.40952 -2.2087602e-05 -0.00015116092 0.00065524144 -0.00057034333 -376.40952 0 775900 -376.40952 -376.40952 4.727728e-06 -1.8131274e-06 7.668808e-06 8.3275034e-06 -376.40952 0 776000 -376.40952 -376.40952 -2.2544278e-07 1.1472822e-07 2.9602196e-07 -1.0870785e-06 -376.40952 0 776082 -376.40952 -376.40952 4.2011845e-09 5.8360634e-08 -1.2512487e-07 7.9367793e-08 -376.40952 0 Loop time of 0.923653 on 1 procs for 789 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 = -376.196948561 -376.409521409 -376.409521409 Force two-norm initial, final = 4.04843 2.07512e-10 Force max component initial, final = 3.65409 1.62054e-10 Final line search alpha, max atom move = 1 1.62054e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8428 | 0.8428 | 0.8428 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017613 | 0.017613 | 0.017613 | 0.0 | 1.91 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.10 Other | | 0.06217 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776082 -375.88834 -375.88834 1367.143 -82.198227 592.95095 3590.6762 -375.88834 0 776100 -376.05983 -376.05983 -80.130224 98.356237 -273.58819 -65.158717 -376.05983 0 776200 -376.18082 -376.18082 -14.08714 -51.603585 20.701926 -11.359762 -376.18082 0 776300 -376.18176 -376.18176 26.03123 34.764545 30.849868 12.479278 -376.18176 0 776400 -376.18187 -376.18187 2.7237846 9.7179114 -4.4801798 2.9336222 -376.18187 0 776500 -376.18187 -376.18187 -0.32023334 -0.36131703 -0.50687488 -0.092508115 -376.18187 0 776556 -376.18187 -376.18187 -0.0014406506 -0.0040153239 0.018630367 -0.018936995 -376.18187 0 Loop time of 0.592225 on 1 procs for 474 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 = -375.888336629 -376.181874479 -376.181874479 Force two-norm initial, final = 4.97988 3.51815e-05 Force max component initial, final = 4.64971 2.4556e-05 Final line search alpha, max atom move = 1 2.4556e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50962 | 0.50962 | 0.50962 | 0.0 | 86.05 Neigh | 0.028096 | 0.028096 | 0.028096 | 0.0 | 4.74 Comm | 0.011904 | 0.011904 | 0.011904 | 0.0 | 2.01 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.09 Other | | 0.04194 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776556 -375.87941 -375.87941 1087.6511 69.261913 535.1412 2658.5502 -375.87941 0 776600 -376.01495 -376.01495 -23.454373 -15.905765 -44.189555 -10.267799 -376.01495 0 776700 -376.01575 -376.01575 4.4083279 18.876327 3.3323807 -8.9837239 -376.01575 0 776800 -376.01579 -376.01579 -0.96536477 0.052016962 -1.3248876 -1.6232236 -376.01579 0 776900 -376.01579 -376.01579 -0.3898135 -0.91762385 -0.071784245 -0.18003239 -376.01579 0 777000 -376.01579 -376.01579 0.013742079 0.063713934 0.040013445 -0.062501141 -376.01579 0 777047 -376.01579 -376.01579 -0.0049571102 0.0034244227 -0.012010754 -0.0062849988 -376.01579 0 Loop time of 0.595461 on 1 procs for 491 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 = -375.879407038 -376.015791568 -376.015791568 Force two-norm initial, final = 3.80333 1.8644e-05 Force max component initial, final = 3.44956 1.56085e-05 Final line search alpha, max atom move = 1 1.56085e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54452 | 0.54452 | 0.54452 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010774 | 0.010774 | 0.010774 | 0.0 | 1.81 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.11 Other | | 0.03934 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777047 -375.78284 -375.78284 874.75721 86.485998 596.44558 1941.34 -375.78284 0 777100 -375.89341 -375.89341 -194.21941 -61.654916 -301.03349 -219.96982 -375.89341 0 777200 -375.89389 -375.89389 1.5704015 -9.2016545 4.1289245 9.7839345 -375.89389 0 777300 -375.8939 -375.8939 -0.87457827 1.1596866 -2.77359 -1.0098314 -375.8939 0 777400 -375.8939 -375.8939 -0.024094168 -0.22724844 -0.34538021 0.50034614 -375.8939 0 777500 -375.8939 -375.8939 0.0016257215 -0.0059848453 0.0009944575 0.0098675522 -375.8939 0 777600 -375.8939 -375.8939 5.2253039e-05 -1.8615223e-06 3.6501316e-05 0.00012211932 -375.8939 0 777700 -375.8939 -375.8939 1.9745648e-06 1.1594011e-06 2.3835458e-06 2.3807474e-06 -375.8939 0 777758 -375.8939 -375.8939 1.2722952e-08 1.2069799e-08 1.5972508e-08 1.012655e-08 -375.8939 0 Loop time of 0.899842 on 1 procs for 711 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 = -375.782844806 -375.893904245 -375.893904245 Force two-norm initial, final = 2.93882 3.45634e-11 Force max component initial, final = 2.52301 2.07831e-11 Final line search alpha, max atom move = 1 2.07831e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82251 | 0.82251 | 0.82251 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018087 | 0.018087 | 0.018087 | 0.0 | 2.01 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.10 Other | | 0.05822 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17520 ave 17520 max 17520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17520 Ave neighs/atom = 151.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777758 -375.68915 -375.68915 889.36589 792.93413 490.77209 1384.3914 -375.68915 0 777800 -375.78494 -375.78494 -107.80901 150.55235 -314.89721 -159.08218 -375.78494 0 777900 -375.7871 -375.7871 2.3178184 -0.58002832 3.0930814 4.4404023 -375.7871 0 778000 -375.78711 -375.78711 -0.22591386 0.059685663 -0.35015635 -0.38727088 -375.78711 0 778100 -375.78711 -375.78711 -0.00041637405 -0.0058079591 0.0053346005 -0.00077576356 -375.78711 0 778101 -375.78711 -375.78711 -0.0012409213 -0.01043793 -0.014590461 0.021305627 -375.78711 0 Loop time of 0.398984 on 1 procs for 343 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 = -375.68915091 -375.787114763 -375.787114763 Force two-norm initial, final = 2.4347 3.70511e-05 Force max component initial, final = 1.80163 2.7792e-05 Final line search alpha, max atom move = 1 2.7792e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36459 | 0.36459 | 0.36459 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073149 | 0.0073149 | 0.0073149 | 0.0 | 1.83 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.10 Other | | 0.0266 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17526 ave 17526 max 17526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17526 Ave neighs/atom = 151.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778101 -375.52324 -375.52324 831.31078 1467.2653 459.41049 567.25655 -375.52324 0 778200 -375.63377 -375.63377 22.387174 1.0442119 36.208011 29.9093 -375.63377 0 778300 -375.63429 -375.63429 13.160137 13.342224 29.418455 -3.2802702 -375.63429 0 778400 -375.63433 -375.63433 3.1038612 6.0917748 0.0014498429 3.2183589 -375.63433 0 778500 -375.63433 -375.63433 0.040940473 0.043460288 0.20179815 -0.12243702 -375.63433 0 778600 -375.63433 -375.63433 -0.0023471413 -0.004028843 -0.0046719321 0.0016593512 -375.63433 0 778700 -375.63433 -375.63433 3.5349766e-07 4.4261934e-06 -2.1375998e-06 -1.2281006e-06 -375.63433 0 778800 -375.63433 -375.63433 2.6853563e-07 8.2734438e-08 4.4059278e-07 2.8227967e-07 -375.63433 0 778900 -375.63433 -375.63433 -2.0374914e-09 3.7915962e-10 -1.8334328e-09 -4.6582012e-09 -375.63433 0 778975 -375.63433 -375.63433 8.2047008e-10 5.0665863e-09 -5.4322634e-09 2.8270873e-09 -375.63433 0 Loop time of 1.02719 on 1 procs for 874 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 = -375.523237255 -375.634331393 -375.634331393 Force two-norm initial, final = 2.34218 1.0657e-11 Force max component initial, final = 1.91234 7.08663e-12 Final line search alpha, max atom move = 1 7.08663e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9366 | 0.9366 | 0.9366 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019057 | 0.019057 | 0.019057 | 0.0 | 1.86 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.14 Other | | 0.06995 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17556 ave 17556 max 17556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17556 Ave neighs/atom = 151.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778975 -375.28879 -375.28879 836.99173 1870.972 388.32895 251.67425 -375.28879 0 779000 -375.43635 -375.43635 -68.203801 372.3844 -203.7233 -373.27251 -375.43635 0 779100 -375.44139 -375.44139 -151.17875 -149.51399 -147.82342 -156.19885 -375.44139 0 779200 -375.44174 -375.44174 -6.9874206 -3.2493762 -19.57415 1.8612641 -375.44174 0 779300 -375.44177 -375.44177 -0.30130111 0.12844049 -0.67391495 -0.35842885 -375.44177 0 779358 -375.44177 -375.44177 -0.0061338366 0.0081154712 -0.011292624 -0.015224357 -375.44177 0 Loop time of 0.447094 on 1 procs for 383 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 = -375.288785893 -375.441765541 -375.441765541 Force two-norm initial, final = 2.72655 3.24712e-05 Force max component initial, final = 2.44098 1.99096e-05 Final line search alpha, max atom move = 1 1.99096e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40456 | 0.40456 | 0.40456 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011204 | 0.011204 | 0.011204 | 0.0 | 2.51 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.10 Other | | 0.0308 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17584 ave 17584 max 17584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17584 Ave neighs/atom = 151.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779358 -375.09239 -375.09239 737.19387 1801.6402 226.33193 183.60952 -375.09239 0 779400 -375.30905 -375.30905 -278.60196 -556.58958 -296.71692 17.500623 -375.30905 0 779500 -375.3143 -375.3143 -6.5972415 -37.572986 30.925966 -13.144705 -375.3143 0 779600 -375.31484 -375.31484 0.82672217 4.6055533 -1.3820743 -0.74331245 -375.31484 0 779700 -375.31486 -375.31486 -0.075809188 -0.12100189 -0.19504943 0.08862375 -375.31486 0 779800 -375.31486 -375.31486 -0.00064628421 0.0010438618 -0.0020792117 -0.00090350272 -375.31486 0 779809 -375.31486 -375.31486 3.6064489e-05 -0.00087242657 -0.00094436698 0.001924987 -375.31486 0 Loop time of 0.525178 on 1 procs for 451 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 = -375.092387867 -375.314857595 -375.314857595 Force two-norm initial, final = 2.76729 5.50682e-06 Force max component initial, final = 2.35146 2.5163e-06 Final line search alpha, max atom move = 1 2.5163e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47727 | 0.47727 | 0.47727 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097885 | 0.0097885 | 0.0097885 | 0.0 | 1.86 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.12 Other | | 0.0374 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17602 ave 17602 max 17602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17602 Ave neighs/atom = 151.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779809 -375.05451 -375.05451 198.31083 601.45766 28.94206 -35.467223 -375.05451 0 779900 -375.25132 -375.25132 9.551834 31.330056 59.912069 -62.586623 -375.25132 0 780000 -375.25256 -375.25256 -38.832306 -8.1351781 -48.418424 -59.943316 -375.25256 0 780100 -375.2528 -375.2528 1.1441317 1.01079 0.14582928 2.2757759 -375.2528 0 780200 -375.25281 -375.25281 -0.36395678 -0.54322999 -0.67066261 0.12202227 -375.25281 0 780300 -375.25281 -375.25281 -0.055851727 -0.099180261 -0.077920524 0.0095456059 -375.25281 0 780400 -375.25281 -375.25281 -0.013570693 0.032764515 -0.060013261 -0.013463331 -375.25281 0 780500 -375.25281 -375.25281 -0.0094617727 -0.0018158556 -0.010826501 -0.015742961 -375.25281 0 780600 -375.25281 -375.25281 -6.6369109e-06 -4.3405858e-05 0.00015020527 -0.00012671015 -375.25281 0 780667 -375.25281 -375.25281 -4.4255455e-07 -3.7768922e-07 -5.5644565e-07 -3.9352878e-07 -375.25281 0 Loop time of 0.997973 on 1 procs for 858 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 = -375.054506863 -375.252806474 -375.252806474 Force two-norm initial, final = 1.80331 1.06144e-09 Force max component initial, final = 1.04061 7.26073e-10 Final line search alpha, max atom move = 1 7.26073e-10 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90881 | 0.90881 | 0.90881 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 1.87 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.10 Other | | 0.06929 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780667 -375.06813 -375.06813 -216.42229 -163.83062 -141.66602 -343.77024 -375.06813 0 780700 -375.2272 -375.2272 140.28696 56.939048 11.88998 352.03186 -375.2272 0 780800 -375.23312 -375.23312 -84.644328 -25.277729 -112.42579 -116.22947 -375.23312 0 780900 -375.23346 -375.23346 -0.69641655 3.3475516 0.90273519 -6.3395364 -375.23346 0 781000 -375.23347 -375.23347 3.5603841 1.2360898 4.4049102 5.0401523 -375.23347 0 781100 -375.23347 -375.23347 0.048734944 -0.016823551 0.12533541 0.037692971 -375.23347 0 781136 -375.23347 -375.23347 0.0044199192 0.0045949064 0.004411371 0.0042534802 -375.23347 0 Loop time of 0.536061 on 1 procs for 469 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 = -375.068125571 -375.233474491 -375.233474491 Force two-norm initial, final = 1.77243 1.08266e-05 Force max component initial, final = 1.06716 6.01745e-06 Final line search alpha, max atom move = 1 6.01745e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48277 | 0.48277 | 0.48277 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099556 | 0.0099556 | 0.0099556 | 0.0 | 1.86 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.04269 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17512 ave 17512 max 17512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17512 Ave neighs/atom = 150.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781136 -375.05911 -375.05911 -11.598942 213.37546 -149.65367 -98.518611 -375.05911 0 781200 -375.20086 -375.20086 -10.515633 -30.038384 1.8389522 -3.3474679 -375.20086 0 781300 -375.20189 -375.20189 -57.877485 -65.942369 -80.007978 -27.682108 -375.20189 0 781400 -375.20198 -375.20198 -4.6642474 -9.7916966 3.1516807 -7.3527263 -375.20198 0 781500 -375.20199 -375.20199 0.775241 1.4915493 0.62476242 0.20941124 -375.20199 0 781600 -375.202 -375.202 -0.1830603 0.24607695 -0.30262299 -0.49263485 -375.202 0 781700 -375.202 -375.202 -0.46427855 -0.024301966 -0.63641434 -0.73211934 -375.202 0 781800 -375.202 -375.202 -0.023605459 -0.015344082 -0.013790298 -0.041681996 -375.202 0 781900 -375.202 -375.202 0.00078567279 0.00097608174 -0.00012567685 0.0015066135 -375.202 0 782000 -375.202 -375.202 2.841431e-05 -4.3621134e-05 0.00023401957 -0.00010515551 -375.202 0 782004 -375.202 -375.202 -0.0002124566 -0.00012830393 -0.00028232175 -0.00022674412 -375.202 0 Loop time of 0.986251 on 1 procs for 868 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 = -375.05911062 -375.201995269 -375.201995269 Force two-norm initial, final = 1.66663 5.02495e-07 Force max component initial, final = 0.980174 3.68593e-07 Final line search alpha, max atom move = 1 3.68593e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8963 | 0.8963 | 0.8963 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01918 | 0.01918 | 0.01918 | 0.0 | 1.94 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.11 Other | | 0.06951 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17512 ave 17512 max 17512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17512 Ave neighs/atom = 150.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782004 -375.01609 -375.01609 272.33966 519.90628 -286.66614 583.77883 -375.01609 0 782100 -375.15959 -375.15959 32.29731 25.478727 46.488412 24.924792 -375.15959 0 782200 -375.16006 -375.16006 0.31045337 -2.0681639 3.1940418 -0.19451782 -375.16006 0 782300 -375.16012 -375.16012 4.0529017 1.3602553 9.5447734 1.2536765 -375.16012 0 782400 -375.17743 -375.17743 -89.386051 -139.89768 313.29028 -441.55075 -375.17743 0 782500 -375.24622 -375.24622 96.697421 -51.18677 163.46066 177.81837 -375.24622 0 782600 -375.2552 -375.2552 -44.304493 -74.85222 39.964952 -98.026211 -375.2552 0 782700 -375.25683 -375.25683 -50.011989 -68.077351 -25.000857 -56.957757 -375.25683 0 782800 -375.25721 -375.25721 2.9911884 6.8253482 1.0214401 1.126777 -375.25721 0 782900 -375.25722 -375.25722 0.051594553 0.025688297 0.22362549 -0.09453013 -375.25722 0 783000 -375.25722 -375.25722 0.028134591 0.031347481 0.018959806 0.034096486 -375.25722 0 783100 -375.25722 -375.25722 -1.896298e-06 -6.134498e-05 1.8846397e-05 3.6809688e-05 -375.25722 0 783148 -375.25722 -375.25722 2.7054461e-06 3.2859417e-06 -2.5718047e-06 7.4022012e-06 -375.25722 0 Loop time of 1.39125 on 1 procs for 1144 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 = -375.016091882 -375.257218586 -375.257218586 Force two-norm initial, final = 1.90021 1.12884e-08 Force max component initial, final = 0.868867 9.7036e-09 Final line search alpha, max atom move = 1 9.7036e-09 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2136 | 1.2136 | 1.2136 | 0.0 | 87.23 Neigh | 0.049047 | 0.049047 | 0.049047 | 0.0 | 3.53 Comm | 0.03476 | 0.03476 | 0.03476 | 0.0 | 2.50 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.10 Other | | 0.09227 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17776 ave 17776 max 17776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17776 Ave neighs/atom = 153.241 Neighbor list builds = 89 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783148 -375.26254 -375.26254 -277.2461 477.39311 -568.61253 -740.51889 -375.26254 0 783200 -375.46103 -375.46103 45.80467 5.3755216 94.911566 37.126924 -375.46103 0 783300 -375.47299 -375.47299 35.552634 52.28938 30.852915 23.515605 -375.47299 0 783400 -375.47331 -375.47331 -3.5262135 -2.2099822 -3.6260289 -4.7426294 -375.47331 0 783500 -375.47332 -375.47332 -0.12883683 -0.0057854097 -1.4711277 1.0904026 -375.47332 0 783600 -375.47332 -375.47332 0.019638751 -0.0051043261 0.020938291 0.043082287 -375.47332 0 783700 -375.47332 -375.47332 0.0075393932 0.012573533 0.0066789277 0.0033657191 -375.47332 0 783800 -375.47332 -375.47332 0.0014217489 -0.0024992507 0.0027038487 0.0040606487 -375.47332 0 783802 -375.47332 -375.47332 0.00015024059 9.645381e-05 0.00028421835 7.0049622e-05 -375.47332 0 Loop time of 0.76331 on 1 procs for 654 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.262538974 -375.473323172 -375.473323172 Force two-norm initial, final = 2.16325 1.73061e-06 Force max component initial, final = 0.959795 5.16923e-07 Final line search alpha, max atom move = 1 5.16923e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69603 | 0.69603 | 0.69603 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01463 | 0.01463 | 0.01463 | 0.0 | 1.92 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.05173 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17630 ave 17630 max 17630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17630 Ave neighs/atom = 151.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783802 -375.52593 -375.52593 -203.83895 651.74979 -629.3027 -633.96392 -375.52593 0 783900 -375.71541 -375.71541 -12.563953 -130.85178 197.63478 -104.47486 -375.71541 0 784000 -375.71701 -375.71701 17.976831 36.559058 4.1569101 13.214524 -375.71701 0 784100 -375.71708 -375.71708 -2.6373232 -4.130489 -2.1455133 -1.6359671 -375.71708 0 784200 -375.71708 -375.71708 0.15445106 0.79590063 -0.1629364 -0.16961106 -375.71708 0 784300 -375.71708 -375.71708 0.0042786753 0.0013089406 -0.0037879749 0.01531506 -375.71708 0 784400 -375.71708 -375.71708 0.0014932323 0.002872574 0.0020515574 -0.0004444344 -375.71708 0 784433 -375.71708 -375.71708 -7.0475927e-05 0.00016301527 -0.00019538287 -0.00017906017 -375.71708 0 Loop time of 0.737488 on 1 procs for 631 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.52592779 -375.717080601 -375.717080601 Force two-norm initial, final = 2.16598 4.45731e-07 Force max component initial, final = 0.844088 2.53068e-07 Final line search alpha, max atom move = 1 2.53068e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.673 | 0.673 | 0.673 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013626 | 0.013626 | 0.013626 | 0.0 | 1.85 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.11 Other | | 0.04994 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17636 Ave neighs/atom = 152.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784433 -375.73663 -375.73663 -16.200275 342.07074 -448.64367 57.972105 -375.73663 0 784500 -375.95849 -375.95849 10.57074 -1.5847588 -31.763336 65.060316 -375.95849 0 784600 -375.96219 -375.96219 12.501991 5.1145811 17.038311 15.353081 -375.96219 0 784700 -375.96241 -375.96241 2.8530372 9.0964603 -3.2519404 2.7145916 -375.96241 0 784800 -375.96242 -375.96242 0.23078795 1.2120847 -0.8057731 0.28605222 -375.96242 0 784900 -375.96242 -375.96242 -0.073169505 0.10719146 0.12741795 -0.45411792 -375.96242 0 785000 -375.96242 -375.96242 0.013759193 0.051171445 -0.031817881 0.021924015 -375.96242 0 785100 -375.96242 -375.96242 0.0011293852 8.4235899e-06 0.0025668449 0.00081288696 -375.96242 0 785157 -375.96242 -375.96242 -0.00015338062 -0.00021572039 -5.0133369e-05 -0.0001942881 -375.96242 0 Loop time of 0.833772 on 1 procs for 724 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.736627281 -375.962421271 -375.962421271 Force two-norm initial, final = 1.80244 9.30559e-07 Force max component initial, final = 0.580522 2.79038e-07 Final line search alpha, max atom move = 1 2.79038e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75835 | 0.75835 | 0.75835 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015722 | 0.015722 | 0.015722 | 0.0 | 1.89 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.10 Other | | 0.05869 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785157 -376.00412 -376.00412 23.083917 -417.85781 -127.24042 614.34997 -376.00412 0 785200 -376.2071 -376.2071 -29.783516 -124.49064 179.59646 -144.45636 -376.2071 0 785300 -376.22425 -376.22425 31.15014 50.544761 35.275875 7.6297822 -376.22425 0 785400 -376.225 -376.225 -3.6008312 -7.7818451 3.0793577 -6.1000062 -376.225 0 785500 -376.22503 -376.22503 -2.951205 -1.2448687 -3.7721967 -3.8365495 -376.22503 0 785600 -376.22503 -376.22503 0.0092998971 0.068717634 -0.12009972 0.079281777 -376.22503 0 785700 -376.22503 -376.22503 0.076550786 0.071736716 0.077697228 0.080218413 -376.22503 0 785800 -376.22503 -376.22503 -0.00010828368 0.011043335 0.0032058041 -0.01457399 -376.22503 0 785801 -376.22503 -376.22503 -0.012703227 -0.02088219 -0.029155754 0.011928264 -376.22503 0 Loop time of 0.771694 on 1 procs for 644 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 = -376.00412357 -376.225027933 -376.225027933 Force two-norm initial, final = 1.79477 5.67237e-05 Force max component initial, final = 0.794458 3.7708e-05 Final line search alpha, max atom move = 1 3.7708e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68317 | 0.68317 | 0.68317 | 0.0 | 88.53 Neigh | 0.021323 | 0.021323 | 0.021323 | 0.0 | 2.76 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 1.95 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.10 Other | | 0.05122 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 151.103 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785801 -376.27777 -376.27777 -15.662204 -1013.6462 -8.4793785 975.13896 -376.27777 0 785900 -376.44196 -376.44196 -67.351914 -59.899626 -86.838484 -55.317632 -376.44196 0 786000 -376.44301 -376.44301 42.411385 44.605332 54.228097 28.400727 -376.44301 0 786100 -376.44305 -376.44305 -8.0936348 -12.031992 -3.8437333 -8.4051791 -376.44305 0 786200 -376.44305 -376.44305 3.3623632 2.1134193 5.525546 2.4481242 -376.44305 0 786300 -376.44305 -376.44305 -0.0050993285 0.086716788 -0.10798426 0.0059694824 -376.44305 0 786400 -376.44305 -376.44305 -0.00039200603 -0.00074587556 0.00023809974 -0.00066824227 -376.44305 0 786500 -376.44305 -376.44305 -0.0003934673 -0.0005136727 -0.00062841549 -3.8313698e-05 -376.44305 0 786600 -376.44305 -376.44305 -1.7965331e-07 -2.1005666e-07 -1.1129306e-07 -2.1761021e-07 -376.44305 0 786700 -376.44305 -376.44305 -2.1198806e-11 2.3744613e-09 8.3913567e-10 -3.2771934e-09 -376.44305 0 786735 -376.44305 -376.44305 -5.2086786e-09 -3.3723921e-09 -5.7512975e-09 -6.5023461e-09 -376.44305 0 Loop time of 1.10961 on 1 procs for 934 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 = -376.277766572 -376.443049077 -376.443049077 Force two-norm initial, final = 2.18819 1.22541e-11 Force max component initial, final = 1.31029 8.38721e-12 Final line search alpha, max atom move = 1 8.38721e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99637 | 0.99637 | 0.99637 | 0.0 | 89.79 Neigh | 0.016273 | 0.016273 | 0.016273 | 0.0 | 1.47 Comm | 0.020774 | 0.020774 | 0.020774 | 0.0 | 1.87 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.12 Other | | 0.07474 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 153.31 Neighbor list builds = 28 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786735 -376.4343 -376.4343 -75.639848 -1177.0521 62.421591 887.71099 -376.4343 0 786800 -376.53583 -376.53583 46.041915 85.156614 128.22055 -75.25142 -376.53583 0 786900 -376.53613 -376.53613 -7.9630187 -4.1317173 -9.9966672 -9.7606716 -376.53613 0 787000 -376.53613 -376.53613 -2.4402718 -2.9544997 -3.8134137 -0.55290193 -376.53613 0 787100 -376.53613 -376.53613 0.086260972 0.1215243 -0.10621219 0.2434708 -376.53613 0 787200 -376.53613 -376.53613 -0.0048838042 -0.036880316 0.021057421 0.0011714832 -376.53613 0 787217 -376.53613 -376.53613 0.0004647395 -0.0018510911 0.0014118505 0.0018334591 -376.53613 0 Loop time of 0.563946 on 1 procs for 482 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 = -376.434303499 -376.536133056 -376.536133056 Force two-norm initial, final = 2.11655 5.77238e-06 Force max component initial, final = 1.52172 2.39872e-06 Final line search alpha, max atom move = 1 2.39872e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51506 | 0.51506 | 0.51506 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010047 | 0.010047 | 0.010047 | 0.0 | 1.78 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.11 Other | | 0.03811 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787217 -376.48821 -376.48821 -208.49529 -1211.5911 141.31759 444.78761 -376.48821 0 787300 -376.56217 -376.56217 -37.111982 -56.889978 -67.478241 13.032272 -376.56217 0 787400 -376.56282 -376.56282 6.1067302 5.9203143 -4.2122534 16.612129 -376.56282 0 787500 -376.56285 -376.56285 -0.10724164 -0.3338787 1.1246011 -1.1124473 -376.56285 0 787600 -376.56285 -376.56285 0.0089309625 0.031313141 -0.043948706 0.039428453 -376.56285 0 787700 -376.56285 -376.56285 9.8272545e-06 0.00061440677 0.00077768518 -0.0013626102 -376.56285 0 787800 -376.56285 -376.56285 -6.0823262e-05 -2.2984487e-05 -2.4463379e-05 -0.00013502192 -376.56285 0 787876 -376.56285 -376.56285 3.4627206e-07 3.8089429e-06 -2.0557241e-06 -7.1440258e-07 -376.56285 0 Loop time of 0.770031 on 1 procs for 659 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 = -376.488212722 -376.562854888 -376.562854888 Force two-norm initial, final = 1.86764 6.0043e-09 Force max component initial, final = 1.5654 4.92885e-09 Final line search alpha, max atom move = 1 4.92885e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69623 | 0.69623 | 0.69623 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015253 | 0.015253 | 0.015253 | 0.0 | 1.98 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.11 Other | | 0.05755 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787876 -376.58585 -376.58585 -375.00407 -825.69736 -13.805028 -285.50981 -376.58585 0 787900 -376.6435 -376.6435 -64.908674 -244.72764 -35.495533 85.497153 -376.6435 0 788000 -376.64764 -376.64764 7.947517 6.0316733 13.451114 4.3597634 -376.64764 0 788100 -376.64769 -376.64769 -0.85073557 -0.70469279 -1.0610996 -0.78641436 -376.64769 0 788200 -376.64769 -376.64769 -0.001036013 3.8245406e-05 0.0023701948 -0.0055164791 -376.64769 0 788264 -376.64769 -376.64769 6.0036812e-05 0.0010398868 -0.00018274178 -0.00067703455 -376.64769 0 Loop time of 0.476906 on 1 procs for 388 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.585847219 -376.647687473 -376.647687473 Force two-norm initial, final = 1.40429 1.82363e-06 Force max component initial, final = 1.06452 1.34131e-06 Final line search alpha, max atom move = 1 1.34131e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43593 | 0.43593 | 0.43593 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091319 | 0.0091319 | 0.0091319 | 0.0 | 1.91 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.10 Other | | 0.03129 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788264 -376.77975 -376.77975 -555.55324 -77.718624 -193.52166 -1395.4194 -376.77975 0 788300 -376.84252 -376.84252 -79.159998 -89.900839 14.24569 -161.82484 -376.84252 0 788400 -376.8491 -376.8491 -5.2318512 17.35961 -14.962758 -18.092406 -376.8491 0 788500 -376.84919 -376.84919 3.0814012 0.8322095 2.447926 5.964068 -376.84919 0 788600 -376.84919 -376.84919 1.3177693 0.22981855 2.2252793 1.4982101 -376.84919 0 788700 -376.84919 -376.84919 -0.0067044 -0.066853385 0.072949006 -0.026208821 -376.84919 0 788800 -376.84919 -376.84919 -0.0029672244 -0.0015905047 -0.0034228846 -0.003888284 -376.84919 0 788857 -376.84919 -376.84919 -3.0685221e-05 -0.00015754279 -9.4830968e-05 0.00016031809 -376.84919 0 Loop time of 0.679197 on 1 procs for 593 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.779749553 -376.849193675 -376.849193675 Force two-norm initial, final = 2.01281 5.06006e-07 Force max component initial, final = 1.79505 2.06401e-07 Final line search alpha, max atom move = 1 2.06401e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61897 | 0.61897 | 0.61897 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012799 | 0.012799 | 0.012799 | 0.0 | 1.88 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.11 Other | | 0.04659 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17806 ave 17806 max 17806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17806 Ave neighs/atom = 153.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788857 -377.05684 -377.05684 -279.59395 1177.7739 -30.527835 -1986.0279 -377.05684 0 788900 -377.13016 -377.13016 202.03988 391.91343 33.180317 181.0259 -377.13016 0 789000 -377.13406 -377.13406 -9.3152263 2.5111207 -14.323779 -16.133021 -377.13406 0 789100 -377.13437 -377.13437 -1.2694772 0.67300674 0.059705127 -4.5411434 -377.13437 0 789200 -377.13441 -377.13441 1.0754363 1.2254127 1.13162 0.86927606 -377.13441 0 789300 -377.13441 -377.13441 -0.007676425 -0.018319613 -0.0050191257 0.00030946325 -377.13441 0 789304 -377.13441 -377.13441 -0.003115632 -0.010069209 -0.0031672282 0.003889541 -377.13441 0 Loop time of 0.543199 on 1 procs for 447 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 = -377.056836173 -377.134406212 -377.134406212 Force two-norm initial, final = 3.10506 2.77181e-05 Force max component initial, final = 2.54831 1.28564e-05 Final line search alpha, max atom move = 1 1.28564e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47824 | 0.47824 | 0.47824 | 0.0 | 88.04 Neigh | 0.016696 | 0.016696 | 0.016696 | 0.0 | 3.07 Comm | 0.010579 | 0.010579 | 0.010579 | 0.0 | 1.95 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.03702 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789304 -377.2434 -377.2434 -188.8288 2144.907 5.1110911 -2716.5044 -377.2434 0 789400 -377.40222 -377.40222 -25.161496 -35.275412 18.578795 -58.787873 -377.40222 0 789500 -377.40427 -377.40427 -21.822006 -7.1332519 -54.783591 -3.5491754 -377.40427 0 789600 -377.40435 -377.40435 1.585618 3.2222101 -0.06012622 1.5947701 -377.40435 0 789700 -377.40437 -377.40437 0.29968289 0.58505479 0.15678108 0.15721281 -377.40437 0 789800 -377.40437 -377.40437 0.0047683634 0.0038930456 0.0052283885 0.0051836561 -377.40437 0 789900 -377.40437 -377.40437 7.938042e-05 0.00012675255 -2.5618085e-05 0.00013700679 -377.40437 0 790000 -377.40437 -377.40437 5.6848334e-08 9.5938048e-07 -1.8341897e-06 1.0453542e-06 -377.40437 0 790100 -377.40437 -377.40437 -2.0967779e-09 2.1288325e-09 -1.3264224e-08 4.8450578e-09 -377.40437 0 790136 -377.40437 -377.40437 -6.3779561e-09 -6.3097552e-09 -7.6410725e-09 -5.1830407e-09 -377.40437 0 Loop time of 1.03353 on 1 procs for 832 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 = -377.243400861 -377.404366379 -377.404366379 Force two-norm initial, final = 4.5552 1.73132e-11 Force max component initial, final = 3.48134 9.76676e-12 Final line search alpha, max atom move = 1 9.76676e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8988 | 0.8988 | 0.8988 | 0.0 | 86.96 Neigh | 0.042982 | 0.042982 | 0.042982 | 0.0 | 4.16 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 2.07 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.10 Other | | 0.06914 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17584 ave 17584 max 17584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17584 Ave neighs/atom = 151.586 Neighbor list builds = 80 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790136 -377.38858 -377.38858 186.48171 2642.4083 72.047487 -2155.0107 -377.38858 0 790200 -377.60201 -377.60201 -90.71277 -93.671333 -204.97305 26.50607 -377.60201 0 790300 -377.61069 -377.61069 48.502504 32.41435 45.385973 67.707188 -377.61069 0 790400 -377.61099 -377.61099 7.5698654 6.4272735 10.885408 5.3969148 -377.61099 0 790500 -377.61109 -377.61109 -0.8264111 -2.1465265 -0.067505238 -0.2652016 -377.61109 0 790600 -377.6111 -377.6111 0.031494628 0.078538741 -0.091127804 0.10707295 -377.6111 0 790700 -377.6111 -377.6111 0.024560487 0.018490626 0.025198864 0.029991972 -377.6111 0 790746 -377.6111 -377.6111 0.0012219362 0.0059000288 0.0012003163 -0.0034345367 -377.6111 0 Loop time of 0.72284 on 1 procs for 610 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 = -377.388581259 -377.611095095 -377.611095095 Force two-norm initial, final = 4.53321 1.19671e-05 Force max component initial, final = 3.38169 7.52561e-06 Final line search alpha, max atom move = 1 7.52561e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65878 | 0.65878 | 0.65878 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013234 | 0.013234 | 0.013234 | 0.0 | 1.83 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.10 Other | | 0.04997 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17928 ave 17928 max 17928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17928 Ave neighs/atom = 154.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790746 -377.41694 -377.41694 977.34455 3071.4296 580.24608 -719.64204 -377.41694 0 790800 -377.63676 -377.63676 -10.650082 78.617735 11.117686 -121.68567 -377.63676 0 790900 -377.64046 -377.64046 24.561317 55.001159 37.39464 -18.711849 -377.64046 0 791000 -377.64097 -377.64097 0.20177515 -1.2260033 1.8604848 -0.029156083 -377.64097 0 791100 -377.64098 -377.64098 0.19875598 0.35474314 0.17739652 0.064128297 -377.64098 0 791200 -377.64098 -377.64098 0.15547084 0.19752443 0.29145188 -0.022563804 -377.64098 0 791300 -377.64098 -377.64098 0.061772417 0.092767866 0.1015011 -0.0089517099 -377.64098 0 791400 -377.64098 -377.64098 0.047757966 0.074993532 0.099097121 -0.030816755 -377.64098 0 791500 -377.64098 -377.64098 -0.0034213081 -0.003948307 -0.0038551685 -0.0024604488 -377.64098 0 791514 -377.64098 -377.64098 -2.9682531e-05 -0.00021027193 4.2053705e-05 7.9170629e-05 -377.64098 0 Loop time of 0.909097 on 1 procs for 768 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 = -377.416936468 -377.640975995 -377.640975995 Force two-norm initial, final = 4.33053 8.80534e-07 Force max component initial, final = 3.93192 2.6885e-07 Final line search alpha, max atom move = 1 2.6885e-07 Iterations, force evaluations = 768 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83069 | 0.83069 | 0.83069 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016382 | 0.016382 | 0.016382 | 0.0 | 1.80 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.10 Other | | 0.06096 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17894 ave 17894 max 17894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17894 Ave neighs/atom = 154.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791514 -377.1474 -377.1474 1579.2281 2649.6756 1095.0579 992.95096 -377.1474 0 791600 -377.40523 -377.40523 -9.7693632 6.762192 -38.776555 2.7062737 -377.40523 0 791700 -377.40534 -377.40534 -2.8714244 -6.8901043 -0.97880351 -0.74536555 -377.40534 0 791800 -377.40534 -377.40534 -0.79665989 -1.8300653 0.26254948 -0.82246384 -377.40534 0 791900 -377.40534 -377.40534 0.29619551 0.060574296 0.35349247 0.47451978 -377.40534 0 792000 -377.40534 -377.40534 0.012584933 0.021492439 -0.052905912 0.069168272 -377.40534 0 792100 -377.40534 -377.40534 0.00035993879 -0.0019390735 -4.7631308e-05 0.0030665212 -377.40534 0 792180 -377.40534 -377.40534 6.4553564e-05 4.077562e-05 4.5336873e-05 0.0001075482 -377.40534 0 Loop time of 0.808818 on 1 procs for 666 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 = -377.147404475 -377.405339292 -377.405339292 Force two-norm initial, final = 4.20444 3.302e-07 Force max component initial, final = 3.39874 1.381e-07 Final line search alpha, max atom move = 1 1.381e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73634 | 0.73634 | 0.73634 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014304 | 0.014304 | 0.014304 | 0.0 | 1.77 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.10 Other | | 0.05726 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17918 ave 17918 max 17918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17918 Ave neighs/atom = 154.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792180 -376.63333 -376.63333 1949.8542 1729.0553 1619.3003 2501.207 -376.63333 0 792200 -376.9432 -376.9432 296.07727 1069.2495 154.92681 -335.94449 -376.9432 0 792300 -376.98154 -376.98154 -81.816968 24.140391 54.111518 -323.70281 -376.98154 0 792400 -376.98595 -376.98595 0.77287886 9.9975982 -0.41678803 -7.2621736 -376.98595 0 792500 -376.98598 -376.98598 3.3238727 4.4159102 4.0932309 1.4624769 -376.98598 0 792600 -376.98598 -376.98598 -0.0025917337 -0.0042470645 0.0051976519 -0.0087257885 -376.98598 0 792700 -376.98598 -376.98598 -0.00062822934 -0.0036006726 -0.0018964459 0.0036124304 -376.98598 0 792800 -376.98598 -376.98598 -0.00069736774 0.00013018306 -0.0018741657 -0.00034812058 -376.98598 0 792879 -376.98598 -376.98598 4.6336398e-05 4.6680406e-05 4.8557421e-05 4.3771366e-05 -376.98598 0 Loop time of 0.832048 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 = -376.633329281 -376.98597983 -376.98597983 Force two-norm initial, final = 4.86086 1.27736e-07 Force max component initial, final = 3.21357 6.2453e-08 Final line search alpha, max atom move = 1 6.2453e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75531 | 0.75531 | 0.75531 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015107 | 0.015107 | 0.015107 | 0.0 | 1.82 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.10 Other | | 0.06068 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17912 Ave neighs/atom = 154.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792879 -376.21094 -376.21094 2270.8351 1132.7073 1713.8511 3965.9469 -376.21094 0 792900 -376.56669 -376.56669 154.02295 -77.801744 750.13014 -210.25955 -376.56669 0 793000 -376.61347 -376.61347 -47.8864 66.303967 -246.41821 36.455043 -376.61347 0 793100 -376.61781 -376.61781 1.0418433 18.73217 -19.987922 4.3812817 -376.61781 0 793200 -376.61793 -376.61793 -0.81246911 1.1242228 0.19404959 -3.7556797 -376.61793 0 793300 -376.61794 -376.61794 0.44435797 0.36690377 0.75918411 0.20698604 -376.61794 0 793400 -376.61794 -376.61794 0.24608923 0.24988824 0.56590268 -0.077523231 -376.61794 0 793500 -376.61794 -376.61794 0.067804472 0.044437704 0.072365206 0.086610505 -376.61794 0 793600 -376.61794 -376.61794 -0.043555439 -0.023637224 -0.13951012 0.032481022 -376.61794 0 793700 -376.61794 -376.61794 -1.6169433e-05 6.8488441e-05 -1.1725192e-07 -0.00011687949 -376.61794 0 793800 -376.61794 -376.61794 1.8138958e-06 4.5013768e-06 2.3939079e-06 -1.4535974e-06 -376.61794 0 793844 -376.61794 -376.61794 9.0979202e-08 -3.2753762e-07 7.8445151e-07 -1.8397629e-07 -376.61794 0 Loop time of 1.14573 on 1 procs for 965 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 = -376.210938597 -376.61793663 -376.61793663 Force two-norm initial, final = 6.18766 1.13357e-09 Force max component initial, final = 5.09846 1.0121e-09 Final line search alpha, max atom move = 1 1.0121e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0438 | 1.0438 | 1.0438 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021756 | 0.021756 | 0.021756 | 0.0 | 1.90 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.10 Other | | 0.0788 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17872 ave 17872 max 17872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17872 Ave neighs/atom = 154.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793844 -376.09584 -376.09584 1630.7977 -104.8567 980.77185 4016.4779 -376.09584 0 793900 -376.41238 -376.41238 -229.89842 20.589657 -391.01837 -319.26654 -376.41238 0 794000 -376.42423 -376.42423 9.0560303 19.583399 23.326739 -15.742047 -376.42423 0 794100 -376.42524 -376.42524 -0.60133299 -2.0693832 1.2173681 -0.95198384 -376.42524 0 794200 -376.42526 -376.42526 0.7238261 0.75212296 1.1495829 0.26977246 -376.42526 0 794300 -376.42527 -376.42527 0.062055836 0.034253301 0.090486002 0.061428206 -376.42527 0 794400 -376.42527 -376.42527 0.00019568059 0.00021423781 0.00020472151 0.00016808243 -376.42527 0 794500 -376.42527 -376.42527 1.2996463e-07 1.3867317e-06 -2.3294015e-07 -7.6389763e-07 -376.42527 0 794513 -376.42527 -376.42527 -4.4929521e-08 2.1941177e-08 -7.7981744e-08 -7.8747998e-08 -376.42527 0 Loop time of 0.822754 on 1 procs for 669 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 = -376.095842505 -376.425265482 -376.425265482 Force two-norm initial, final = 5.74805 2.9255e-10 Force max component initial, final = 5.17478 1.01079e-10 Final line search alpha, max atom move = 1 1.01079e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71258 | 0.71258 | 0.71258 | 0.0 | 86.61 Neigh | 0.03475 | 0.03475 | 0.03475 | 0.0 | 4.22 Comm | 0.016183 | 0.016183 | 0.016183 | 0.0 | 1.97 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.09 Other | | 0.05832 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 59 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794513 -376.13592 -376.13592 998.99384 -408.16195 140.17088 3264.9726 -376.13592 0 794600 -376.3412 -376.3412 -3.755002 -15.664806 16.722486 -12.322685 -376.3412 0 794700 -376.35074 -376.35074 -21.248588 -15.543081 -26.291063 -21.911619 -376.35074 0 794800 -376.35108 -376.35108 -2.9272214 -2.8737476 5.6480695 -11.555986 -376.35108 0 794900 -376.35113 -376.35113 0.17499572 5.0765076 -2.6171236 -1.9343968 -376.35113 0 795000 -376.35115 -376.35115 -0.54108161 1.2197346 -0.65040192 -2.1925775 -376.35115 0 795100 -376.35115 -376.35115 -0.098069658 -0.096941957 -0.024431007 -0.17283601 -376.35115 0 795200 -376.35115 -376.35115 -0.01477044 0.10328295 0.12512085 -0.27271512 -376.35115 0 795300 -376.35115 -376.35115 -0.00035784067 0.0010298214 -0.0031146701 0.0010113267 -376.35115 0 795400 -376.35115 -376.35115 -0.00010097914 -8.5069409e-05 -0.00022860277 1.0734755e-05 -376.35115 0 795500 -376.35115 -376.35115 -5.4069196e-07 1.2542019e-07 1.655229e-06 -3.4027251e-06 -376.35115 0 795544 -376.35115 -376.35115 3.6875734e-08 -1.5656963e-08 9.8782964e-08 2.7501202e-08 -376.35115 0 Loop time of 1.26963 on 1 procs for 1031 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 = -376.135919961 -376.351145931 -376.351145931 Force two-norm initial, final = 4.59313 1.36941e-10 Force max component initial, final = 4.2171 1.28127e-10 Final line search alpha, max atom move = 1 1.28127e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1217 | 1.1217 | 1.1217 | 0.0 | 88.35 Neigh | 0.037125 | 0.037125 | 0.037125 | 0.0 | 2.92 Comm | 0.024609 | 0.024609 | 0.024609 | 0.0 | 1.94 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.10 Other | | 0.08477 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17686 ave 17686 max 17686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17686 Ave neighs/atom = 152.466 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795544 -376.17011 -376.17011 227.08711 -886.35404 -376.09119 1943.7066 -376.17011 0 795600 -376.26746 -376.26746 13.162652 -5.5778974 -23.430561 68.496413 -376.26746 0 795700 -376.26832 -376.26832 7.4678128 -24.209155 30.148766 16.463828 -376.26832 0 795800 -376.26837 -376.26837 0.12881644 -0.6280611 2.1068422 -1.0923318 -376.26837 0 795900 -376.26838 -376.26838 1.8230367 1.2379757 2.6445328 1.5866017 -376.26838 0 796000 -376.26838 -376.26838 -0.0042273177 -0.003837426 0.030409486 -0.039254013 -376.26838 0 796100 -376.26838 -376.26838 0.00044402311 0.00068614317 0.00031764107 0.00032828509 -376.26838 0 796200 -376.26838 -376.26838 -8.8329885e-07 -2.7764432e-06 -2.5935751e-06 2.7201218e-06 -376.26838 0 796203 -376.26838 -376.26838 -1.5609971e-05 8.7435743e-06 -4.2363208e-05 -1.3210278e-05 -376.26838 0 Loop time of 0.786926 on 1 procs for 659 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 = -376.170111996 -376.268383388 -376.268383388 Force two-norm initial, final = 3.0774 5.88849e-08 Force max component initial, final = 2.51855 5.49351e-08 Final line search alpha, max atom move = 1 5.49351e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71471 | 0.71471 | 0.71471 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018343 | 0.018343 | 0.018343 | 0.0 | 2.33 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.10 Other | | 0.05298 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17652 ave 17652 max 17652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17652 Ave neighs/atom = 152.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796203 -376.36671 -376.36671 -288.44108 -10.071698 -155.2974 -699.95415 -376.36671 0 796300 -376.38196 -376.38196 -22.284834 -37.122129 23.006599 -52.738971 -376.38196 0 796400 -376.38276 -376.38276 -41.026777 -67.531556 -35.602548 -19.946226 -376.38276 0 796500 -376.38281 -376.38281 -13.637651 -7.0436626 -5.2965195 -28.572771 -376.38281 0 796600 -376.38282 -376.38282 -0.10117364 -1.1587374 0.066292361 0.78892409 -376.38282 0 796700 -376.38282 -376.38282 0.0060086612 -0.0097253778 0.051638939 -0.023887578 -376.38282 0 796800 -376.38282 -376.38282 0.0001738664 0.00016484901 0.0002080452 0.000148705 -376.38282 0 796900 -376.38282 -376.38282 1.781142e-05 3.3911135e-05 1.2008792e-05 7.514332e-06 -376.38282 0 797000 -376.38282 -376.38282 -9.8459919e-09 -7.8290189e-09 -9.3708531e-09 -1.2338104e-08 -376.38282 0 797032 -376.38282 -376.38282 -2.7082187e-09 -2.2148273e-09 1.0863021e-09 -6.9961308e-09 -376.38282 0 Loop time of 1.00145 on 1 procs for 829 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 = -376.366712181 -376.382818162 -376.382818162 Force two-norm initial, final = 1.01361 1.01149e-11 Force max component initial, final = 0.90739 9.0853e-12 Final line search alpha, max atom move = 1 9.0853e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90619 | 0.90619 | 0.90619 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019877 | 0.019877 | 0.019877 | 0.0 | 1.98 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.10 Other | | 0.07419 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17622 ave 17622 max 17622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17622 Ave neighs/atom = 151.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797032 -376.17537 -376.17537 -125.686 -1115.234 -480.41091 1218.5869 -376.17537 0 797100 -376.24804 -376.24804 -7.2581103 -25.957425 34.053429 -29.870335 -376.24804 0 797200 -376.24941 -376.24941 -21.087211 -0.48109279 -30.52449 -32.256051 -376.24941 0 797300 -376.24949 -376.24949 -0.60463533 2.6976713 -8.687601 4.1760237 -376.24949 0 797400 -376.24952 -376.24952 -0.23084292 -0.29358454 -0.20807509 -0.19086914 -376.24952 0 797500 -376.24952 -376.24952 -0.0063631064 0.00070207221 -0.010374312 -0.0094170788 -376.24952 0 797600 -376.24952 -376.24952 -0.000178382 -0.00064765829 6.5000415e-06 0.00010601226 -376.24952 0 797700 -376.24952 -376.24952 -4.4858704e-05 8.5584759e-06 -7.5441828e-05 -6.769276e-05 -376.24952 0 797800 -376.24952 -376.24952 2.7367254e-07 4.623999e-07 -7.9134922e-08 4.3775263e-07 -376.24952 0 797900 -376.24952 -376.24952 -5.4725822e-09 7.7969199e-09 -1.0338488e-08 -1.3876179e-08 -376.24952 0 797946 -376.24952 -376.24952 3.0712944e-09 5.3216764e-09 4.0025558e-09 -1.1034905e-10 -376.24952 0 Loop time of 1.08283 on 1 procs for 914 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 = -376.175374452 -376.249516577 -376.249516577 Force two-norm initial, final = 2.4245 9.01215e-12 Force max component initial, final = 1.57785 6.89048e-12 Final line search alpha, max atom move = 1 6.89048e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98475 | 0.98475 | 0.98475 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020268 | 0.020268 | 0.020268 | 0.0 | 1.87 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.10 Other | | 0.07656 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17594 ave 17594 max 17594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17594 Ave neighs/atom = 151.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797946 -376.00422 -376.00422 -108.56797 -802.31085 -183.58221 660.18915 -376.00422 0 798000 -376.06174 -376.06174 120.5166 227.30811 20.599597 113.6421 -376.06174 0 798100 -376.07109 -376.07109 12.152101 13.521701 31.000347 -8.0657437 -376.07109 0 798200 -376.07161 -376.07161 -4.9536027 -1.4471738 -7.7562113 -5.6574228 -376.07161 0 798300 -376.07165 -376.07165 -2.5931576 -1.9239296 -2.5006297 -3.3549136 -376.07165 0 798400 -376.07165 -376.07165 -0.00025703199 0.023851277 0.031820864 -0.056443236 -376.07165 0 798419 -376.07165 -376.07165 0.00092399651 -0.0039473229 -0.0029201626 0.009639475 -376.07165 0 Loop time of 0.541614 on 1 procs for 473 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 = -376.004221202 -376.071649557 -376.071649557 Force two-norm initial, final = 1.53331 2.91655e-05 Force max component initial, final = 1.03807 1.24681e-05 Final line search alpha, max atom move = 1 1.24681e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4923 | 0.4923 | 0.4923 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010537 | 0.010537 | 0.010537 | 0.0 | 1.95 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.11 Other | | 0.0381 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17638 ave 17638 max 17638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17638 Ave neighs/atom = 152.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798419 -375.81543 -375.81543 -159.35013 -0.031106634 67.459978 -545.47925 -375.81543 0 798500 -375.9617 -375.9617 63.645096 54.626657 76.342243 59.966387 -375.9617 0 798600 -375.97007 -375.97007 -10.466027 4.4868077 -10.165559 -25.71933 -375.97007 0 798700 -375.97036 -375.97036 25.227148 32.798746 20.342131 22.540567 -375.97036 0 798800 -375.97041 -375.97041 0.2032762 0.364722 0.20933274 0.035773865 -375.97041 0 798900 -375.97041 -375.97041 0.55402386 0.32866577 0.29134742 1.0420584 -375.97041 0 799000 -375.97041 -375.97041 0.36304279 0.095808238 0.33125867 0.66206147 -375.97041 0 799100 -375.97041 -375.97041 0.1985184 0.26265843 -0.062204261 0.39510103 -375.97041 0 799200 -375.97041 -375.97041 -0.059222933 -0.040813924 -0.066989705 -0.06986517 -375.97041 0 799203 -375.97041 -375.97041 -0.034425194 -0.033127653 -0.046544891 -0.023603037 -375.97041 0 Loop time of 0.961365 on 1 procs for 784 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 = -375.815432879 -375.970412559 -375.970412559 Force two-norm initial, final = 0.97009 8.04197e-05 Force max component initial, final = 0.705974 6.01594e-05 Final line search alpha, max atom move = 1 6.01594e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8489 | 0.8489 | 0.8489 | 0.0 | 88.30 Neigh | 0.028463 | 0.028463 | 0.028463 | 0.0 | 2.96 Comm | 0.018668 | 0.018668 | 0.018668 | 0.0 | 1.94 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.10 Other | | 0.06425 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17874 ave 17874 max 17874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17874 Ave neighs/atom = 154.086 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799203 -375.97987 -375.97987 -156.64191 344.50087 166.54882 -980.97541 -375.97987 0 799300 -376.08223 -376.08223 -30.384062 -42.805554 -42.587226 -5.7594073 -376.08223 0 799400 -376.08261 -376.08261 -4.3615534 -7.1194265 -1.3628037 -4.6024299 -376.08261 0 799500 -376.08262 -376.08262 -0.62674067 -0.35171597 -0.84277264 -0.6857334 -376.08262 0 799600 -376.08262 -376.08262 -0.1285094 -0.041218032 -0.14172574 -0.20258444 -376.08262 0 799700 -376.08262 -376.08262 -0.017848241 -0.016881814 -0.020986032 -0.015676875 -376.08262 0 799800 -376.08262 -376.08262 9.9349203e-05 -7.7639693e-06 0.00012734467 0.00017846691 -376.08262 0 799900 -376.08262 -376.08262 -8.0722547e-07 -8.8998754e-06 6.571227e-06 -9.3027971e-08 -376.08262 0 799946 -376.08262 -376.08262 -1.2684416e-06 -1.9714123e-06 -1.1411985e-06 -6.9271399e-07 -376.08262 0 Loop time of 0.878969 on 1 procs for 743 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.979868507 -376.082622613 -376.082622613 Force two-norm initial, final = 1.59827 3.09167e-09 Force max component initial, final = 1.26956 2.548e-09 Final line search alpha, max atom move = 1 2.548e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79484 | 0.79484 | 0.79484 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01736 | 0.01736 | 0.01736 | 0.0 | 1.98 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.10 Other | | 0.0657 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799946 -376.16298 -376.16298 -142.28846 1121.1154 166.41206 -1714.3928 -376.16298 0 800000 -376.24577 -376.24577 0.70168282 7.9441958 -2.9375876 -2.9015597 -376.24577 0 800100 -376.24904 -376.24904 -7.5497405 6.4775071 -44.40776 15.281032 -376.24904 0 800200 -376.24915 -376.24915 -0.87951381 0.28249111 0.26480032 -3.1858329 -376.24915 0 800300 -376.24916 -376.24916 -0.60442858 -1.396163 1.0044638 -1.4215865 -376.24916 0 800400 -376.24916 -376.24916 0.11951229 0.14388641 0.22572277 -0.011072291 -376.24916 0 800500 -376.24916 -376.24916 -0.03963011 -0.051973071 -0.041187103 -0.025730155 -376.24916 0 800537 -376.24916 -376.24916 0.0010329694 0.0050044632 -0.0028290847 0.0009235298 -376.24916 0 Loop time of 0.709032 on 1 procs for 591 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 = -376.162977012 -376.24916169 -376.24916169 Force two-norm initial, final = 2.83113 8.65373e-06 Force max component initial, final = 2.21722 6.45005e-06 Final line search alpha, max atom move = 1 6.45005e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64787 | 0.64787 | 0.64787 | 0.0 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012769 | 0.012769 | 0.012769 | 0.0 | 1.80 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.11 Other | | 0.04752 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800537 -376.26212 -376.26212 -58.94024 1295.7061 296.41082 -1768.9376 -376.26212 0 800600 -376.38164 -376.38164 -323.28909 -208.73367 -403.32929 -357.80429 -376.38164 0 800700 -376.39802 -376.39802 8.1169317 18.21353 -48.964652 55.101917 -376.39802 0 800800 -376.39928 -376.39928 -30.87777 -0.089280929 -52.857759 -39.686269 -376.39928 0 800900 -376.39942 -376.39942 -0.59991983 -0.342024 0.058220846 -1.5159563 -376.39942 0 801000 -376.39942 -376.39942 0.0092442401 0.00090644217 0.015189099 0.011637179 -376.39942 0 801081 -376.39942 -376.39942 -0.0031046128 -0.0034614746 -0.0040263144 -0.0018260494 -376.39942 0 Loop time of 0.679944 on 1 procs for 544 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.262119349 -376.3994207 -376.3994207 Force two-norm initial, final = 3.094 7.37192e-06 Force max component initial, final = 2.28484 5.18503e-06 Final line search alpha, max atom move = 1 5.18503e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58205 | 0.58205 | 0.58205 | 0.0 | 85.60 Neigh | 0.03893 | 0.03893 | 0.03893 | 0.0 | 5.73 Comm | 0.013708 | 0.013708 | 0.013708 | 0.0 | 2.02 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.10 Other | | 0.04452 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 151.879 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801081 -376.40982 -376.40982 -419.15209 475.56609 329.43011 -2062.4525 -376.40982 0 801100 -376.55665 -376.55665 -74.51338 -96.827256 -136.29221 9.5793244 -376.55665 0 801200 -376.56522 -376.56522 -11.817932 -7.6262692 -4.6753016 -23.152224 -376.56522 0 801300 -376.56542 -376.56542 -4.01686 -5.3276559 -2.7214887 -4.0014355 -376.56542 0 801400 -376.56545 -376.56545 -0.35759099 -1.2512733 -0.79323382 0.97173417 -376.56545 0 801500 -376.56545 -376.56545 -0.0003639394 -0.0030731201 0.0054325718 -0.0034512699 -376.56545 0 801600 -376.56545 -376.56545 7.6468089e-06 2.6921864e-06 1.9215738e-05 1.0325022e-06 -376.56545 0 801700 -376.56545 -376.56545 8.3269785e-09 -1.2017462e-07 -1.194822e-08 1.5710377e-07 -376.56545 0 801789 -376.56545 -376.56545 2.6141168e-10 4.2388625e-09 -1.7113387e-09 -1.7432887e-09 -376.56545 0 Loop time of 0.820786 on 1 procs for 708 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.409816296 -376.565447661 -376.565447661 Force two-norm initial, final = 3.08583 6.6957e-12 Force max component initial, final = 2.65709 5.45503e-12 Final line search alpha, max atom move = 1 5.45503e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74191 | 0.74191 | 0.74191 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017949 | 0.017949 | 0.017949 | 0.0 | 2.19 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.11 Other | | 0.05994 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801789 -376.51951 -376.51951 141.08104 950.88806 579.85771 -1107.5027 -376.51951 0 801800 -376.70079 -376.70079 -368.7941 -659.87841 -188.88984 -257.61406 -376.70079 0 801900 -376.7187 -376.7187 -57.488945 -29.720536 -81.187085 -61.559214 -376.7187 0 802000 -376.71886 -376.71886 3.5264793 12.518368 -5.6013982 3.662468 -376.71886 0 802100 -376.71887 -376.71887 2.5683623 3.1080452 4.8289458 -0.23190404 -376.71887 0 802200 -376.71888 -376.71888 0.10085031 -0.17953471 0.083533153 0.3985525 -376.71888 0 802300 -376.71888 -376.71888 0.15209378 0.18916544 -0.093295099 0.36041099 -376.71888 0 802392 -376.71888 -376.71888 -0.046068267 -0.066897819 -0.037649583 -0.033657398 -376.71888 0 Loop time of 0.688066 on 1 procs for 603 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 = -376.519507554 -376.718877053 -376.718877053 Force two-norm initial, final = 2.53972 0.0001133 Force max component initial, final = 1.42489 8.61098e-05 Final line search alpha, max atom move = 1 8.61098e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62717 | 0.62717 | 0.62717 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013257 | 0.013257 | 0.013257 | 0.0 | 1.93 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.10 Other | | 0.04685 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802392 -376.65434 -376.65434 496.27167 927.62097 593.09697 -31.902922 -376.65434 0 802400 -376.80711 -376.80711 422.25701 -281.2463 1111.1271 436.89017 -376.80711 0 802500 -376.87414 -376.87414 -13.832819 -0.23785404 -24.8733 -16.387304 -376.87414 0 802600 -376.87469 -376.87469 -2.0083321 -2.1667104 -4.6826298 0.82434404 -376.87469 0 802700 -376.87471 -376.87471 -2.9386329 -3.2993416 -4.4945869 -1.0219702 -376.87471 0 802800 -376.87471 -376.87471 -0.076707269 -0.096237475 0.024126581 -0.15801091 -376.87471 0 802900 -376.87471 -376.87471 -0.0015015093 -0.0010264998 -0.0029600615 -0.00051796647 -376.87471 0 802958 -376.87471 -376.87471 -0.00016801264 -0.00010898503 -0.00047566122 8.0608338e-05 -376.87471 0 Loop time of 0.679579 on 1 procs for 566 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 = -376.654338315 -376.874713054 -376.874713054 Force two-norm initial, final = 2.19571 6.42894e-07 Force max component initial, final = 1.19332 6.12245e-07 Final line search alpha, max atom move = 1 6.12245e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61816 | 0.61816 | 0.61816 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012458 | 0.012458 | 0.012458 | 0.0 | 1.83 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.11 Other | | 0.04808 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802958 -376.80374 -376.80374 43.763425 -590.55838 389.87448 331.97418 -376.80374 0 803000 -376.99167 -376.99167 -8.3569872 119.48951 -95.955307 -48.605169 -376.99167 0 803100 -376.99345 -376.99345 7.3964726 5.5961122 10.480731 6.1125741 -376.99345 0 803200 -376.99358 -376.99358 -0.20930941 -2.0893849 0.72362496 0.73783173 -376.99358 0 803300 -376.99358 -376.99358 -0.15286124 0.12456236 -0.28817701 -0.29496908 -376.99358 0 803400 -376.99358 -376.99358 0.0025732059 0.0018479764 0.0030454229 0.0028262185 -376.99358 0 803500 -376.99358 -376.99358 7.0368882e-07 -1.8144553e-06 1.7063161e-06 2.2192057e-06 -376.99358 0 803600 -376.99358 -376.99358 6.6900935e-09 1.3233208e-08 4.3847384e-09 2.4523341e-09 -376.99358 0 803601 -376.99358 -376.99358 2.4535857e-09 -2.5945397e-08 -1.1841756e-08 4.514791e-08 -376.99358 0 Loop time of 0.761517 on 1 procs for 643 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 = -376.803736105 -376.993577672 -376.993577672 Force two-norm initial, final = 1.93668 7.20257e-11 Force max component initial, final = 0.760084 5.79718e-11 Final line search alpha, max atom move = 1 5.79718e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68986 | 0.68986 | 0.68986 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 1.99 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.10 Other | | 0.05555 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803601 -376.85931 -376.85931 297.94999 -900.75532 241.99881 1552.6065 -376.85931 0 803700 -377.04911 -377.04911 23.340709 17.377827 -0.4185114 53.062811 -377.04911 0 803800 -377.05013 -377.05013 -32.83447 -134.43568 48.367065 -12.4348 -377.05013 0 803900 -377.05023 -377.05023 -0.19552863 0.42499422 -0.81494546 -0.19663464 -377.05023 0 804000 -377.05023 -377.05023 -0.26006415 -0.13284167 -0.12659119 -0.52075959 -377.05023 0 804100 -377.05023 -377.05023 -7.3417992e-05 -0.00027197401 0.00012382996 -7.2109926e-05 -377.05023 0 804200 -377.05023 -377.05023 -1.9759694e-06 -1.8433224e-06 9.7315046e-06 -1.381609e-05 -377.05023 0 804300 -377.05023 -377.05023 -1.2887377e-08 3.2569174e-08 3.2579245e-08 -1.0381055e-07 -377.05023 0 804400 -377.05023 -377.05023 -2.3947871e-09 -1.0174356e-09 -8.6501891e-10 -5.3019069e-09 -377.05023 0 804423 -377.05023 -377.05023 -5.0309307e-09 -4.7424869e-10 -5.9883668e-09 -8.6301767e-09 -377.05023 0 Loop time of 1.00976 on 1 procs for 822 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 = -376.859306915 -377.050234436 -377.050234436 Force two-norm initial, final = 2.80776 1.43708e-11 Force max component initial, final = 1.99707 1.10544e-11 Final line search alpha, max atom move = 1 1.10544e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89399 | 0.89399 | 0.89399 | 0.0 | 88.54 Neigh | 0.021512 | 0.021512 | 0.021512 | 0.0 | 2.13 Comm | 0.020076 | 0.020076 | 0.020076 | 0.0 | 1.99 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.09 Other | | 0.07306 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18030 ave 18030 max 18030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18030 Ave neighs/atom = 155.431 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804423 -376.87175 -376.87175 237.11103 -1144.8165 138.21127 1717.9383 -376.87175 0 804500 -377.01279 -377.01279 -44.699069 -62.007111 -68.482713 -3.6073828 -377.01279 0 804600 -377.01353 -377.01353 5.0451771 4.9406729 3.8385033 6.3563551 -377.01353 0 804700 -377.01358 -377.01358 0.7194481 0.64946153 1.0878281 0.42105468 -377.01358 0 804800 -377.01358 -377.01358 -1.5759885 -1.6956329 -2.1136041 -0.91872846 -377.01358 0 804900 -377.01358 -377.01358 0.41662162 0.08587881 0.93351751 0.23046854 -377.01358 0 805000 -377.01358 -377.01358 -0.050745477 -0.013333401 -0.086260581 -0.05264245 -377.01358 0 805100 -377.01358 -377.01358 0.013710431 0.017729355 0.01204653 0.011355409 -377.01358 0 805192 -377.01358 -377.01358 1.1691165e-05 0.00039189047 -8.7287936e-05 -0.00026952904 -377.01358 0 Loop time of 0.91367 on 1 procs for 769 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 = -376.87175498 -377.013579133 -377.013579133 Force two-norm initial, final = 2.98773 6.41596e-07 Force max component initial, final = 2.21109 5.05367e-07 Final line search alpha, max atom move = 1 5.05367e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83151 | 0.83151 | 0.83151 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01692 | 0.01692 | 0.01692 | 0.0 | 1.85 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.03 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.10 Other | | 0.06403 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805192 -376.78693 -376.78693 383.74665 -893.40905 134.98705 1909.662 -376.78693 0 805200 -376.85986 -376.85986 648.33377 1114.631 582.11131 248.25895 -376.85986 0 805300 -376.9121 -376.9121 94.54882 122.65125 75.000396 85.994812 -376.9121 0 805400 -376.91264 -376.91264 13.917191 16.970682 3.7831926 20.997699 -376.91264 0 805500 -376.91273 -376.91273 -40.134307 -59.998985 -31.79336 -28.610577 -376.91273 0 805600 -376.9146 -376.9146 -32.888422 -82.640711 -28.51795 12.493396 -376.9146 0 805700 -376.91479 -376.91479 0.66756622 -1.2252471 2.0093656 1.2185802 -376.91479 0 805800 -376.91479 -376.91479 -0.68807444 -0.97912375 -0.16653069 -0.91856888 -376.91479 0 805900 -376.91479 -376.91479 -0.57056576 -1.0300126 -0.085983141 -0.59570155 -376.91479 0 806000 -376.91479 -376.91479 0.0010310226 0.0011848724 0.0011661636 0.00074203186 -376.91479 0 806100 -376.91479 -376.91479 2.5162041e-06 3.5818083e-06 1.7709758e-06 2.1958282e-06 -376.91479 0 806175 -376.91479 -376.91479 2.1450007e-08 1.5410927e-08 4.9376238e-08 -4.3714353e-10 -376.91479 0 Loop time of 1.16176 on 1 procs for 983 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 = -376.786929354 -376.914792162 -376.914792162 Force two-norm initial, final = 2.96702 1.86224e-10 Force max component initial, final = 2.45585 6.36015e-11 Final line search alpha, max atom move = 1 6.36015e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0594 | 1.0594 | 1.0594 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021692 | 0.021692 | 0.021692 | 0.0 | 1.87 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.10 Other | | 0.07932 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17782 ave 17782 max 17782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17782 Ave neighs/atom = 153.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806175 -376.7376 -376.7376 479.43549 -932.528 344.71228 2026.1222 -376.7376 0 806200 -376.82293 -376.82293 155.79664 -446.56828 274.85341 639.10479 -376.82293 0 806300 -376.84422 -376.84422 5.5048692 -5.7613934 15.836364 6.4396372 -376.84422 0 806400 -376.84468 -376.84468 -2.7963477 -8.3729504 -0.88916655 0.87307395 -376.84468 0 806500 -376.8447 -376.8447 -3.1780566 -5.0026989 -1.6072723 -2.9241986 -376.8447 0 806600 -376.8447 -376.8447 -0.15326114 -0.23863985 -0.72553071 0.50438713 -376.8447 0 806700 -376.8447 -376.8447 -0.017505321 0.0053887987 -0.070171447 0.012266685 -376.8447 0 806724 -376.8447 -376.8447 -0.00058755069 0.0039619286 0.0024769783 -0.008201559 -376.8447 0 Loop time of 0.648136 on 1 procs for 549 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 = -376.737597796 -376.844701663 -376.844701663 Force two-norm initial, final = 3.06578 2.11295e-05 Force max component initial, final = 2.60788 1.05461e-05 Final line search alpha, max atom move = 1 1.05461e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59095 | 0.59095 | 0.59095 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01218 | 0.01218 | 0.01218 | 0.0 | 1.88 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.10 Other | | 0.04423 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806724 -376.76197 -376.76197 303.08448 -851.08754 83.464606 1676.8764 -376.76197 0 806800 -376.83478 -376.83478 -344.70287 -270.48693 -362.22655 -401.39513 -376.83478 0 806900 -376.8366 -376.8366 -11.324041 -12.935767 -26.768543 5.732186 -376.8366 0 807000 -376.83674 -376.83674 -3.1992965 3.8345537 -6.5271916 -6.9052516 -376.83674 0 807100 -376.83675 -376.83675 -0.056413901 0.09977477 -0.13263785 -0.13637863 -376.83675 0 807200 -376.83675 -376.83675 0.0009257724 0.0015774967 -0.001243304 0.0024431244 -376.83675 0 807203 -376.83675 -376.83675 -0.00031667759 -0.0015855893 0.00010564099 0.00052991551 -376.83675 0 Loop time of 0.566953 on 1 procs for 479 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 = -376.76196585 -376.836750365 -376.836750365 Force two-norm initial, final = 2.56106 3.73863e-06 Force max component initial, final = 2.16034 2.04576e-06 Final line search alpha, max atom move = 1 2.04576e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51723 | 0.51723 | 0.51723 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010929 | 0.010929 | 0.010929 | 0.0 | 1.93 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.10 Other | | 0.0381 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807203 -376.84977 -376.84977 632.24099 134.51795 151.12446 1611.0806 -376.84977 0 807300 -376.89447 -376.89447 6.8315418 0.087505286 22.126392 -1.7192715 -376.89447 0 807400 -376.89484 -376.89484 0.53892559 1.0402367 1.1524962 -0.57595613 -376.89484 0 807500 -376.89484 -376.89484 0.47611443 0.39870877 0.44508837 0.58454616 -376.89484 0 807600 -376.89484 -376.89484 -0.022268176 -0.058892413 0.0073691279 -0.015281242 -376.89484 0 807700 -376.89484 -376.89484 -0.00010441058 -0.00090238101 -0.00010720178 0.00069635104 -376.89484 0 807800 -376.89484 -376.89484 -9.3079542e-05 -8.5977018e-05 -0.0001095872 -8.3674408e-05 -376.89484 0 807877 -376.89484 -376.89484 3.507424e-06 -1.4601737e-06 -1.4372666e-05 2.6355112e-05 -376.89484 0 Loop time of 0.787785 on 1 procs for 674 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.84976941 -376.894843604 -376.894843604 Force two-norm initial, final = 2.21665 3.92353e-08 Force max component initial, final = 2.07574 3.39383e-08 Final line search alpha, max atom move = 1 3.39383e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71809 | 0.71809 | 0.71809 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 1.89 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.05391 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807877 -376.96876 -376.96876 602.30789 531.98588 94.793257 1180.1445 -376.96876 0 807900 -377.00245 -377.00245 81.479681 7.1039691 43.331347 194.00373 -377.00245 0 808000 -377.00905 -377.00905 -70.973914 -87.236 -68.586969 -57.098772 -377.00905 0 808100 -377.00921 -377.00921 -8.7975178 -16.402739 7.7122251 -17.70204 -377.00921 0 808200 -377.00922 -377.00922 -1.7092258 -3.3466795 -0.71690797 -1.06409 -377.00922 0 808300 -377.00922 -377.00922 -0.027510197 0.056372467 0.2189431 -0.35784616 -377.00922 0 808400 -377.00922 -377.00922 0.0004654023 0.00011796809 0.0005760907 0.00070214813 -377.00922 0 808500 -377.00922 -377.00922 4.3604976e-06 2.4520856e-06 4.4581381e-06 6.1712692e-06 -377.00922 0 808600 -377.00922 -377.00922 -2.367947e-08 -2.6119357e-08 -2.8268021e-08 -1.6651031e-08 -377.00922 0 808672 -377.00922 -377.00922 -1.3362831e-08 -3.0170138e-10 -1.4943782e-08 -2.4843009e-08 -377.00922 0 Loop time of 0.971112 on 1 procs for 795 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 = -376.968760431 -377.009221698 -377.009221698 Force two-norm initial, final = 1.81597 3.77237e-11 Force max component initial, final = 1.52173 3.20456e-11 Final line search alpha, max atom move = 1 3.20456e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88074 | 0.88074 | 0.88074 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020085 | 0.020085 | 0.020085 | 0.0 | 2.07 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.10 Other | | 0.06914 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808672 -377.0317 -377.0317 764.7388 1091.6959 52.328449 1150.192 -377.0317 0 808700 -377.07739 -377.07739 -47.772952 -42.991468 -126.84763 26.520236 -377.07739 0 808800 -377.08252 -377.08252 4.1405974 -0.78976344 9.3092648 3.9022909 -377.08252 0 808900 -377.08263 -377.08263 -1.363763 1.1772262 1.2023316 -6.4708466 -377.08263 0 809000 -377.08263 -377.08263 0.0039022608 0.0014800796 -0.00040310631 0.010629809 -377.08263 0 809017 -377.08263 -377.08263 -0.010377412 0.0042771295 -0.0085259549 -0.02688341 -377.08263 0 Loop time of 0.410477 on 1 procs for 345 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 = -377.03170383 -377.082629172 -377.082629172 Force two-norm initial, final = 2.16351 4.32408e-05 Force max component initial, final = 1.48507 3.47666e-05 Final line search alpha, max atom move = 1 3.47666e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3725 | 0.3725 | 0.3725 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075982 | 0.0075982 | 0.0075982 | 0.0 | 1.85 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.10 Other | | 0.02988 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809017 -376.99068 -376.99068 632.02726 1160.8391 -6.0373869 741.28007 -376.99068 0 809100 -377.0586 -377.0586 -45.549712 -65.042262 -60.618348 -10.988525 -377.0586 0 809200 -377.05875 -377.05875 -0.40085644 -0.75897073 0.19284964 -0.63644822 -377.05875 0 809300 -377.05875 -377.05875 0.044991595 0.16659022 0.5477039 -0.57931933 -377.05875 0 809400 -377.05875 -377.05875 0.00049881157 -0.0042664709 0.0021945186 0.003568387 -377.05875 0 809500 -377.05875 -377.05875 0.00022453874 -0.0006662818 -8.3635858e-05 0.0014235339 -377.05875 0 809528 -377.05875 -377.05875 6.2651725e-05 8.7675716e-05 7.5832868e-05 2.444659e-05 -377.05875 0 Loop time of 0.597455 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 = -376.99067555 -377.058750376 -377.058750376 Force two-norm initial, final = 1.92355 1.70035e-07 Force max component initial, final = 1.50205 1.13335e-07 Final line search alpha, max atom move = 1 1.13335e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54146 | 0.54146 | 0.54146 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011349 | 0.011349 | 0.011349 | 0.0 | 1.90 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.11 Other | | 0.04391 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809528 -376.8241 -376.8241 637.777 1247.7664 135.25662 530.30799 -376.8241 0 809600 -376.93619 -376.93619 -25.378744 -48.143622 -21.469405 -6.5232053 -376.93619 0 809700 -376.93673 -376.93673 -22.610875 -16.52794 -49.23824 -2.0664453 -376.93673 0 809800 -376.93674 -376.93674 0.66172004 0.35254958 1.463662 0.1689486 -376.93674 0 809900 -376.93674 -376.93674 -0.34646379 -0.33298363 -0.37007885 -0.33632889 -376.93674 0 810000 -376.93674 -376.93674 0.00042591339 -0.0023198696 -0.010652629 0.014250239 -376.93674 0 810100 -376.93674 -376.93674 0.0013907275 0.00077504031 0.0019905073 0.001406635 -376.93674 0 810200 -376.93674 -376.93674 -2.0477182e-05 -2.5697324e-05 -1.220566e-05 -2.3528563e-05 -376.93674 0 810226 -376.93674 -376.93674 8.0948962e-06 1.059552e-05 1.2262265e-05 1.4269038e-06 -376.93674 0 Loop time of 0.822581 on 1 procs for 698 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 = -376.824098046 -376.936741748 -376.936741748 Force two-norm initial, final = 1.96493 2.49085e-08 Force max component initial, final = 1.61706 1.59145e-08 Final line search alpha, max atom move = 1 1.59145e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75005 | 0.75005 | 0.75005 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 1.87 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.10 Other | | 0.0562 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810226 -376.55126 -376.55126 469.04802 740.29392 101.22264 565.62751 -376.55126 0 810300 -376.72268 -376.72268 -1003.8504 -768.10964 -684.44041 -1559.001 -376.72268 0 810400 -377.06833 -377.06833 -78.316865 -70.390434 -132.37137 -32.188789 -377.06833 0 810500 -377.0813 -377.0813 -38.940713 -35.184488 -13.462281 -68.17537 -377.0813 0 810600 -377.08205 -377.08205 -26.424919 -72.435367 29.242379 -36.081769 -377.08205 0 810700 -377.0822 -377.0822 0.14590541 0.36754005 0.40210844 -0.33193226 -377.0822 0 810800 -377.0822 -377.0822 0.91437645 0.94033502 0.91857519 0.88421913 -377.0822 0 810900 -377.0822 -377.0822 0.22104673 0.35787985 0.1687376 0.13652274 -377.0822 0 811000 -377.0822 -377.0822 0.00096221809 0.0011145542 0.0031523528 -0.0013802528 -377.0822 0 811100 -377.0822 -377.0822 -0.00014179583 -0.00014091082 -0.00015306833 -0.00013140833 -377.0822 0 811140 -377.0822 -377.0822 -1.8375508e-05 -1.230222e-05 -2.6614356e-05 -1.6209947e-05 -377.0822 0 Loop time of 1.14011 on 1 procs for 914 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 = -376.551258057 -377.082198132 -377.082198132 Force two-norm initial, final = 1.63621 4.69648e-08 Force max component initial, final = 0.960263 3.438e-08 Final line search alpha, max atom move = 1 3.438e-08 Iterations, force evaluations = 914 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97606 | 0.97606 | 0.97606 | 0.0 | 85.61 Neigh | 0.056618 | 0.056618 | 0.056618 | 0.0 | 4.97 Comm | 0.023642 | 0.023642 | 0.023642 | 0.0 | 2.07 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.09 Other | | 0.08258 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 94 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811140 -376.68883 -376.68883 703.12329 532.27256 66.179361 1510.9179 -376.68883 0 811200 -376.89714 -376.89714 59.377524 186.29798 7.3880287 -15.553435 -376.89714 0 811300 -376.90091 -376.90091 -22.778874 -17.938389 -22.115109 -28.283123 -376.90091 0 811400 -376.9011 -376.9011 3.0620623 4.9224146 -4.3828516 8.6466238 -376.9011 0 811500 -376.90111 -376.90111 0.4238304 -2.3569389 5.2859387 -1.6575086 -376.90111 0 811600 -376.90111 -376.90111 -1.5602694 -1.3532212 -1.7014999 -1.6260872 -376.90111 0 811700 -376.90111 -376.90111 -0.042150238 -0.12262232 0.012955307 -0.016783699 -376.90111 0 811800 -376.90111 -376.90111 0.019185177 0.025226493 0.050034478 -0.01770544 -376.90111 0 811900 -376.90111 -376.90111 -0.00021156222 0.0023235067 -0.00091255407 -0.0020456393 -376.90111 0 812000 -376.90111 -376.90111 2.4697319e-08 1.3887101e-06 -2.2492951e-06 9.3467693e-07 -376.90111 0 812100 -376.90111 -376.90111 -3.8689762e-08 -1.5760152e-07 -5.0879684e-08 9.241192e-08 -376.90111 0 812200 -376.90111 -376.90111 -3.8733876e-09 -7.010717e-08 2.481112e-08 3.3675887e-08 -376.90111 0 812300 -376.90111 -376.90111 -3.4709434e-09 -8.1057609e-09 -2.4417172e-09 1.3464783e-10 -376.90111 0 812317 -376.90111 -376.90111 4.6864586e-09 3.5190987e-09 5.0645985e-09 5.4756785e-09 -376.90111 0 Loop time of 1.39471 on 1 procs for 1177 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 = -376.688833141 -376.90111495 -376.90111495 Force two-norm initial, final = 2.50176 1.09476e-11 Force max component initial, final = 1.95034 7.07583e-12 Final line search alpha, max atom move = 1 7.07583e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2731 | 1.2731 | 1.2731 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 1.88 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.10 Other | | 0.09373 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812317 -376.40853 -376.40853 714.29159 -381.56354 199.46164 2324.9767 -376.40853 0 812400 -376.61915 -376.61915 -11.451891 11.711043 36.436123 -82.50284 -376.61915 0 812500 -376.61935 -376.61935 0.012671398 -3.3413338 0.92978608 2.4495619 -376.61935 0 812600 -376.61936 -376.61936 -0.66120145 -0.99488219 -0.34305276 -0.64566938 -376.61936 0 812700 -376.61936 -376.61936 0.0029943255 0.011283582 -0.014946498 0.012645893 -376.61936 0 812800 -376.61936 -376.61936 9.5861341e-05 0.00033719122 -0.00048554286 0.00043593567 -376.61936 0 812900 -376.61936 -376.61936 1.3469285e-05 2.1786882e-06 1.3544852e-05 2.4684314e-05 -376.61936 0 813000 -376.61936 -376.61936 -5.3352632e-08 -5.1949391e-08 -6.5216811e-08 -4.2891693e-08 -376.61936 0 813100 -376.61936 -376.61936 3.6935821e-09 3.0058332e-11 7.0342078e-09 4.0164802e-09 -376.61936 0 813139 -376.61936 -376.61936 -2.5249661e-09 -1.4957724e-09 -1.4779682e-09 -4.6011576e-09 -376.61936 0 Loop time of 0.98407 on 1 procs for 822 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 = -376.408529709 -376.619357207 -376.619357207 Force two-norm initial, final = 3.44406 7.42859e-12 Force max component initial, final = 3.00207 5.9316e-12 Final line search alpha, max atom move = 1 5.9316e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89754 | 0.89754 | 0.89754 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019655 | 0.019655 | 0.019655 | 0.0 | 2.00 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.10 Other | | 0.06574 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813139 -376.0598 -376.0598 1274.4662 -221.36007 549.85506 3494.9037 -376.0598 0 813200 -376.25631 -376.25631 48.27431 -29.705196 205.16035 -30.632225 -376.25631 0 813300 -376.26068 -376.26068 4.9934772 6.387583 13.718264 -5.1254156 -376.26068 0 813400 -376.26075 -376.26075 -0.53516505 0.16181051 -2.508478 0.74117231 -376.26075 0 813500 -376.26075 -376.26075 -0.083580919 -0.19081366 -0.71014108 0.65021198 -376.26075 0 813600 -376.26075 -376.26075 0.0046177038 0.013167202 -0.022264873 0.022950782 -376.26075 0 813700 -376.26075 -376.26075 -4.3184109e-05 -3.1917651e-05 -8.1893932e-05 -1.5740745e-05 -376.26075 0 813800 -376.26075 -376.26075 -7.0529805e-07 2.0025865e-06 -7.5565309e-07 -3.3628275e-06 -376.26075 0 813848 -376.26075 -376.26075 1.1992165e-07 1.1679242e-07 1.2153208e-07 1.2144045e-07 -376.26075 0 Loop time of 0.822788 on 1 procs for 709 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.05979527 -376.260749588 -376.260749588 Force two-norm initial, final = 4.86583 3.0124e-10 Force max component initial, final = 4.51802 1.57561e-10 Final line search alpha, max atom move = 1 1.57561e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75014 | 0.75014 | 0.75014 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015272 | 0.015272 | 0.015272 | 0.0 | 1.86 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.10 Other | | 0.05638 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17654 ave 17654 max 17654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17654 Ave neighs/atom = 152.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813848 -375.76951 -375.76951 1534.2296 243.8768 825.07993 3533.732 -375.76951 0 813900 -376.05087 -376.05087 341.47238 330.28387 673.1846 20.948663 -376.05087 0 814000 -376.08801 -376.08801 -19.018793 -20.351137 -50.190183 13.484942 -376.08801 0 814100 -376.08848 -376.08848 1.9087921 -6.4262089 6.5502826 5.6023026 -376.08848 0 814200 -376.0885 -376.0885 -0.024168932 0.039969719 -0.13794019 0.025463671 -376.0885 0 814300 -376.0885 -376.0885 -0.056857714 -0.0061228573 0.038139246 -0.20258953 -376.0885 0 814400 -376.0885 -376.0885 -0.12920402 -0.21528265 -0.069521236 -0.10280817 -376.0885 0 814500 -376.0885 -376.0885 -0.044202035 0.016501379 -0.081724745 -0.067382739 -376.0885 0 814554 -376.0885 -376.0885 0.0021281669 0.0020838804 0.0027041678 0.0015964524 -376.0885 0 Loop time of 0.86064 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.769511325 -376.088498349 -376.088498349 Force two-norm initial, final = 4.95663 1.12809e-05 Force max component initial, final = 4.57999 4.7326e-06 Final line search alpha, max atom move = 1 4.7326e-06 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75234 | 0.75234 | 0.75234 | 0.0 | 87.42 Neigh | 0.033971 | 0.033971 | 0.033971 | 0.0 | 3.95 Comm | 0.016988 | 0.016988 | 0.016988 | 0.0 | 1.97 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.05638 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17396 ave 17396 max 17396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17396 Ave neighs/atom = 149.966 Neighbor list builds = 66 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814554 -375.83047 -375.83047 873.14085 -19.449995 569.62678 2069.2458 -375.83047 0 814600 -375.94875 -375.94875 -51.439075 -4.7214994 -112.54383 -37.051891 -375.94875 0 814700 -375.95 -375.95 1.6496623 -0.40134306 18.207665 -12.857335 -375.95 0 814800 -375.95004 -375.95004 1.8838502 1.58244 2.4990474 1.5700633 -375.95004 0 814900 -375.95004 -375.95004 -0.33032374 -0.28977555 -0.15268156 -0.5485141 -375.95004 0 815000 -375.95004 -375.95004 -0.0021107757 0.037231013 0.004247289 -0.047810629 -375.95004 0 815100 -375.95004 -375.95004 -0.00046722457 0.0013279615 0.0022054779 -0.0049351131 -375.95004 0 815156 -375.95004 -375.95004 -0.0034957928 -0.00089399336 -0.0028422514 -0.0067511336 -375.95004 0 Loop time of 0.691414 on 1 procs for 602 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 = -375.830468606 -375.950038319 -375.950038319 Force two-norm initial, final = 3.10311 9.76003e-06 Force max component initial, final = 2.68744 8.77168e-06 Final line search alpha, max atom move = 1 8.77168e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62791 | 0.62791 | 0.62791 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013493 | 0.013493 | 0.013493 | 0.0 | 1.95 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.10 Other | | 0.04918 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815156 -375.74878 -375.74878 899.64611 553.78968 679.47945 1465.6692 -375.74878 0 815200 -375.84627 -375.84627 19.470295 226.18662 -172.02085 4.2451161 -375.84627 0 815300 -375.84788 -375.84788 -0.4591067 -0.50197363 0.24266649 -1.118013 -375.84788 0 815400 -375.84788 -375.84788 -0.08887562 -0.098863523 -0.0048825599 -0.16288078 -375.84788 0 815500 -375.84788 -375.84788 -0.040976535 -0.041366457 -0.029477579 -0.052085569 -375.84788 0 815600 -375.84788 -375.84788 -3.3647037e-06 -1.43062e-05 8.3348687e-06 -4.1227793e-06 -375.84788 0 Loop time of 0.525583 on 1 procs for 444 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 = -375.7487799 -375.847881408 -375.847881408 Force two-norm initial, final = 2.5049 3.77837e-08 Force max component initial, final = 1.90609 1.85947e-08 Final line search alpha, max atom move = 1 1.85947e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47934 | 0.47934 | 0.47934 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098352 | 0.0098352 | 0.0098352 | 0.0 | 1.87 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.09 Other | | 0.03583 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17518 ave 17518 max 17518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17518 Ave neighs/atom = 151.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815600 -375.61782 -375.61782 914.43876 1447.0012 482.55446 813.76061 -375.61782 0 815700 -375.72779 -375.72779 6.8261009 -40.346045 55.100083 5.7242644 -375.72779 0 815800 -375.72817 -375.72817 -1.1462569 -3.9439628 1.2674977 -0.76230561 -375.72817 0 815900 -375.72821 -375.72821 -0.16096993 -0.011101787 -0.27737491 -0.19443309 -375.72821 0 816000 -375.72821 -375.72821 0.0037894424 -0.015913762 0.085953874 -0.058671785 -375.72821 0 816100 -375.72821 -375.72821 0.064681791 0.081701492 0.066596952 0.04574693 -375.72821 0 816200 -375.72821 -375.72821 0.0021432224 -0.00071100725 0.0079781629 -0.00083748859 -375.72821 0 816300 -375.72821 -375.72821 -0.00756414 -0.006950736 -0.0024647646 -0.013276919 -375.72821 0 816400 -375.72821 -375.72821 -4.7228351e-06 -7.5368717e-06 -9.1515448e-07 -5.7164793e-06 -375.72821 0 816500 -375.72821 -375.72821 3.0805782e-10 -7.2763409e-10 -2.475019e-10 1.8993094e-09 -375.72821 0 816537 -375.72821 -375.72821 5.9951655e-10 -3.7911325e-09 2.1985507e-10 5.3698271e-09 -375.72821 0 Loop time of 1.11357 on 1 procs for 937 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 = -375.617822583 -375.728206192 -375.728206192 Force two-norm initial, final = 2.47268 8.98135e-12 Force max component initial, final = 1.88492 7.01804e-12 Final line search alpha, max atom move = 1 7.01804e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0176 | 1.0176 | 1.0176 | 0.0 | 91.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020901 | 0.020901 | 0.020901 | 0.0 | 1.88 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.10 Other | | 0.07372 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816537 -375.40936 -375.40936 948.21714 2043.6744 488.84828 312.12871 -375.40936 0 816600 -375.55411 -375.55411 41.156432 60.22344 116.34726 -53.101408 -375.55411 0 816700 -375.55551 -375.55551 -30.912389 -49.875586 -28.604025 -14.257556 -375.55551 0 816800 -375.55568 -375.55568 -0.86939231 0.36215539 -1.2575278 -1.7128045 -375.55568 0 816900 -375.55569 -375.55569 0.30979357 0.54718758 0.18266999 0.19952313 -375.55569 0 817000 -375.55569 -375.55569 -0.001005368 -0.0013412598 -0.0099644692 0.0082896249 -375.55569 0 817100 -375.55569 -375.55569 0.0045822191 0.0055844457 0.0039145379 0.0042476735 -375.55569 0 817200 -375.55569 -375.55569 -1.8821898e-06 4.3252108e-06 -2.8123972e-07 -9.6905405e-06 -375.55569 0 817300 -375.55569 -375.55569 3.9918944e-09 -2.5653579e-08 1.1679707e-07 -7.9167812e-08 -375.55569 0 817372 -375.55569 -375.55569 -3.7781565e-08 -4.7807636e-08 -2.1914325e-08 -4.3622733e-08 -375.55569 0 Loop time of 0.998038 on 1 procs for 835 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 = -375.4093593 -375.555687751 -375.555687751 Force two-norm initial, final = 2.94905 9.03014e-11 Force max component initial, final = 2.66518 6.2222e-11 Final line search alpha, max atom move = 1 6.2222e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90951 | 0.90951 | 0.90951 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018263 | 0.018263 | 0.018263 | 0.0 | 1.83 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.10 Other | | 0.0691 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17556 ave 17556 max 17556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17556 Ave neighs/atom = 151.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817372 -375.18809 -375.18809 808.47624 1944.4199 242.43588 238.57297 -375.18809 0 817400 -375.39306 -375.39306 33.723949 -122.49361 65.70567 157.95978 -375.39306 0 817500 -375.40838 -375.40838 158.40029 21.051605 202.20082 251.94846 -375.40838 0 817600 -375.40928 -375.40928 -22.659807 1.7632268 -9.7852614 -59.957387 -375.40928 0 817700 -375.40932 -375.40932 -2.3493253 -1.2558525 -3.4785976 -2.3135257 -375.40932 0 817800 -375.40933 -375.40933 0.1501921 0.11370459 0.16636556 0.17050614 -375.40933 0 817900 -375.40933 -375.40933 0.023801361 0.032096374 0.028698081 0.010609627 -375.40933 0 818000 -375.40933 -375.40933 0.0027810654 -0.0011699176 0.0069223223 0.0025907917 -375.40933 0 818100 -375.40933 -375.40933 -9.4483727e-07 -0.00014744554 0.00015800246 -1.3391431e-05 -375.40933 0 818200 -375.40933 -375.40933 2.0306216e-08 4.4740625e-08 -5.054344e-08 6.6721461e-08 -375.40933 0 818256 -375.40933 -375.40933 -3.0081048e-09 -3.5150122e-09 -3.9299006e-09 -1.5794014e-09 -375.40933 0 Loop time of 1.02273 on 1 procs for 884 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 = -375.188088499 -375.40932535 -375.40932535 Force two-norm initial, final = 2.88799 7.9175e-12 Force max component initial, final = 2.53806 5.12904e-12 Final line search alpha, max atom move = 1 5.12904e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9299 | 0.9299 | 0.9299 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019272 | 0.019272 | 0.019272 | 0.0 | 1.88 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.11 Other | | 0.07229 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17604 ave 17604 max 17604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17604 Ave neighs/atom = 151.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818256 -375.11378 -375.11378 480.63429 1161.559 35.298489 245.04535 -375.11378 0 818300 -375.32355 -375.32355 130.66262 -99.504278 292.21454 199.2776 -375.32355 0 818400 -375.32705 -375.32705 10.422727 9.6295606 10.857436 10.781184 -375.32705 0 818500 -375.32739 -375.32739 7.7276368 0.40606989 10.077759 12.699081 -375.32739 0 818600 -375.32739 -375.32739 0.095183695 1.2054708 -0.81485298 -0.10506673 -375.32739 0 818700 -375.32739 -375.32739 -0.002351091 -0.0046599009 0.012353827 -0.014747199 -375.32739 0 818800 -375.32739 -375.32739 -1.7970666e-05 0.0021754508 -0.0005714183 -0.0016579445 -375.32739 0 818900 -375.32739 -375.32739 -5.1509496e-05 -0.00056936003 -7.1238217e-05 0.00048606976 -375.32739 0 818934 -375.32739 -375.32739 -2.0028489e-06 1.7910661e-05 -4.8355039e-06 -1.9083704e-05 -375.32739 0 Loop time of 0.766451 on 1 procs for 678 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 = -375.113784281 -375.327392965 -375.327392965 Force two-norm initial, final = 2.22163 9.86558e-08 Force max component initial, final = 1.51641 2.49068e-08 Final line search alpha, max atom move = 1 2.49068e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69823 | 0.69823 | 0.69823 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014499 | 0.014499 | 0.014499 | 0.0 | 1.89 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.10 Other | | 0.05282 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818934 -375.08362 -375.08362 -224.11631 -362.42271 -174.71517 -135.21104 -375.08362 0 819000 -375.27722 -375.27722 286.95454 222.48211 321.67789 316.70362 -375.27722 0 819100 -375.28041 -375.28041 19.558392 38.03093 22.138233 -1.4939865 -375.28041 0 819200 -375.28059 -375.28059 -13.565982 -5.1532422 -23.258643 -12.286061 -375.28059 0 819300 -375.28062 -375.28062 -0.04767469 -0.53387981 -0.02945055 0.42030629 -375.28062 0 819400 -375.28062 -375.28062 -0.086514783 -0.028178003 -0.064359424 -0.16700692 -375.28062 0 819500 -375.28062 -375.28062 0.0040931573 0.00066976026 -0.0098277045 0.021437416 -375.28062 0 819600 -375.28062 -375.28062 0.011265594 0.006365006 0.0033541599 0.024077615 -375.28062 0 819700 -375.28062 -375.28062 7.2059102e-06 8.8832428e-06 9.4521736e-07 1.178927e-05 -375.28062 0 819800 -375.28062 -375.28062 -1.1075946e-08 7.5401987e-09 -2.0992126e-08 -1.9775912e-08 -375.28062 0 819854 -375.28062 -375.28062 1.1161044e-08 6.8041238e-09 1.812597e-08 8.5530371e-09 -375.28062 0 Loop time of 1.06771 on 1 procs for 920 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 = -375.083615542 -375.280615877 -375.280615877 Force two-norm initial, final = 1.81793 2.869e-11 Force max component initial, final = 1.09668 2.36471e-11 Final line search alpha, max atom move = 1 2.36471e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97406 | 0.97406 | 0.97406 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02003 | 0.02003 | 0.02003 | 0.0 | 1.88 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.11 Other | | 0.07225 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17502 ave 17502 max 17502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17502 Ave neighs/atom = 150.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819854 -375.10213 -375.10213 -15.58771 38.205714 -67.952006 -17.016839 -375.10213 0 819900 -375.24895 -375.24895 0.28382173 122.04506 -57.848185 -63.34541 -375.24895 0 820000 -375.25371 -375.25371 -9.4740312 -38.687981 29.155547 -18.889659 -375.25371 0 820100 -375.25383 -375.25383 3.86737 3.2130227 5.0968154 3.2922719 -375.25383 0 820200 -375.25385 -375.25385 0.63091951 1.8638255 0.7646874 -0.73575434 -375.25385 0 820300 -375.25385 -375.25385 -0.12414944 0.0073315845 0.075190933 -0.45497084 -375.25385 0 820400 -375.25385 -375.25385 0.015930093 -0.0062902482 -0.024031814 0.078112343 -375.25385 0 820433 -375.25385 -375.25385 -0.011642679 -0.026299194 -0.017123686 0.0084948439 -375.25385 0 Loop time of 0.672152 on 1 procs for 579 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 = -375.102127253 -375.253848564 -375.253848564 Force two-norm initial, final = 1.69052 5.80839e-05 Force max component initial, final = 1.06634 3.44723e-05 Final line search alpha, max atom move = 1 3.44723e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6131 | 0.6131 | 0.6131 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012436 | 0.012436 | 0.012436 | 0.0 | 1.85 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.10 Other | | 0.04579 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17492 ave 17492 max 17492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17492 Ave neighs/atom = 150.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820433 -375.06274 -375.06274 247.99753 294.75323 -258.91673 708.15609 -375.06274 0 820500 -375.20575 -375.20575 63.170011 81.731289 10.604283 97.17446 -375.20575 0 820600 -375.20668 -375.20668 3.0218586 -0.72524106 9.7361681 0.054648873 -375.20668 0 820700 -375.20673 -375.20673 0.65863075 0.76567557 -0.071115825 1.2813325 -375.20673 0 820800 -375.20673 -375.20673 -0.33503894 -0.36293655 -0.36631058 -0.2758697 -375.20673 0 820900 -375.20673 -375.20673 0.099242881 0.0052322408 0.11971565 0.17278075 -375.20673 0 820974 -375.20673 -375.20673 0.034509037 -0.0058521382 0.048201069 0.061178179 -375.20673 0 Loop time of 0.625201 on 1 procs for 541 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 = -375.06273648 -375.206728811 -375.206728811 Force two-norm initial, final = 1.90336 0.000139718 Force max component initial, final = 0.925409 7.97983e-05 Final line search alpha, max atom move = 1 7.97983e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5697 | 0.5697 | 0.5697 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011942 | 0.011942 | 0.011942 | 0.0 | 1.91 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.10 Other | | 0.04281 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17502 ave 17502 max 17502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17502 Ave neighs/atom = 150.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820974 -374.99457 -374.99457 253.32938 365.47777 -490.1968 884.70718 -374.99457 0 821000 -375.13682 -375.13682 -22.969015 -49.76823 60.882083 -80.020896 -375.13682 0 821100 -375.14666 -375.14666 -1.6808668 14.611465 -20.638448 0.9843825 -375.14666 0 821200 -375.23065 -375.23065 146.4394 662.21165 637.1387 -860.03217 -375.23065 0 821300 -375.35177 -375.35177 27.281261 -40.545189 -82.968395 205.35737 -375.35177 0 821400 -375.37069 -375.37069 29.757314 41.302903 54.306775 -6.3377355 -375.37069 0 821500 -375.37143 -375.37143 -1.7745441 -5.363608 -3.1755802 3.215556 -375.37143 0 821600 -375.37146 -375.37146 -3.2681444 -3.1052857 0.72645746 -7.4256049 -375.37146 0 821700 -375.37147 -375.37147 -0.0051639391 -0.058055997 -0.060045571 0.10260975 -375.37147 0 821800 -375.37147 -375.37147 0.00018871749 0.0017444052 -0.0012022668 2.4014057e-05 -375.37147 0 821811 -375.37147 -375.37147 -0.00047233073 -0.0026175824 7.510733e-05 0.0011254829 -375.37147 0 Loop time of 1.06538 on 1 procs for 837 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 = -374.994571928 -375.371469174 -375.371469174 Force two-norm initial, final = 2.07078 3.74661e-06 Force max component initial, final = 1.15742 3.37649e-06 Final line search alpha, max atom move = 1 3.37649e-06 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90778 | 0.90778 | 0.90778 | 0.0 | 85.21 Neigh | 0.062347 | 0.062347 | 0.062347 | 0.0 | 5.85 Comm | 0.021976 | 0.021976 | 0.021976 | 0.0 | 2.06 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.14 Other | | 0.07157 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2665 ave 2665 max 2665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17850 ave 17850 max 17850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17850 Ave neighs/atom = 153.879 Neighbor list builds = 117 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821811 -375.4429 -375.4429 -241.28606 619.46316 -602.96307 -740.35826 -375.4429 0 821900 -375.62482 -375.62482 27.677261 53.923246 0.41367879 28.694857 -375.62482 0 822000 -375.62722 -375.62722 24.775473 11.243383 29.171848 33.911189 -375.62722 0 822100 -375.62729 -375.62729 -0.79883755 -0.12431325 -1.6802116 -0.59198783 -375.62729 0 822200 -375.62731 -375.62731 -0.1723489 -0.23256542 -0.23494705 -0.049534226 -375.62731 0 822300 -375.62731 -375.62731 -0.012430824 -0.021747052 0.026538418 -0.042083837 -375.62731 0 822400 -375.62731 -375.62731 -0.0050246025 -0.0035524207 -0.0093946289 -0.0021267579 -375.62731 0 822486 -375.62731 -375.62731 -0.00016591791 -0.001230126 0.0016501321 -0.00091775986 -375.62731 0 Loop time of 0.789689 on 1 procs for 675 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.442899433 -375.62731176 -375.62731176 Force two-norm initial, final = 2.19229 2.97218e-06 Force max component initial, final = 0.959243 2.13826e-06 Final line search alpha, max atom move = 1 2.13826e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72067 | 0.72067 | 0.72067 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014586 | 0.014586 | 0.014586 | 0.0 | 1.85 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.11 Other | | 0.05348 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17654 ave 17654 max 17654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17654 Ave neighs/atom = 152.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822486 -375.65985 -375.65985 45.360975 567.5395 -364.42763 -67.028953 -375.65985 0 822500 -375.84513 -375.84513 163.34224 247.50388 361.39286 -118.87002 -375.84513 0 822600 -375.87588 -375.87588 -45.560131 72.84174 -228.0229 18.500761 -375.87588 0 822700 -375.87675 -375.87675 -8.1104832 7.3074209 -17.971882 -13.666989 -375.87675 0 822800 -375.8768 -375.8768 -0.065122112 1.2261406 2.5631493 -3.9846562 -375.8768 0 822900 -375.87681 -375.87681 -0.24673355 0.1626186 0.082208504 -0.98502775 -375.87681 0 823000 -375.87681 -375.87681 -0.0016138438 -0.0024602541 0.0019824344 -0.0043637115 -375.87681 0 823100 -375.87681 -375.87681 -0.0010721708 -0.0023375345 -0.00071520958 -0.00016376825 -375.87681 0 823161 -375.87681 -375.87681 4.90691e-06 1.5233813e-05 -2.918297e-06 2.4052139e-06 -375.87681 0 Loop time of 0.784765 on 1 procs for 675 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.659850238 -375.876805659 -375.876805659 Force two-norm initial, final = 1.8385 4.33995e-08 Force max component initial, final = 0.734814 1.96991e-08 Final line search alpha, max atom move = 1 1.96991e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71479 | 0.71479 | 0.71479 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014587 | 0.014587 | 0.014587 | 0.0 | 1.86 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.10 Other | | 0.05443 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17622 ave 17622 max 17622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17622 Ave neighs/atom = 151.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823161 -375.92113 -375.92113 143.0427 129.87965 -158.80137 458.04981 -375.92113 0 823200 -376.13173 -376.13173 -47.114898 -90.706765 10.446016 -61.083946 -376.13173 0 823300 -376.14735 -376.14735 -17.071063 -7.5174995 -0.79817135 -42.897519 -376.14735 0 823400 -376.14848 -376.14848 -5.4657186 -21.045057 3.5169939 1.1309069 -376.14848 0 823500 -376.14855 -376.14855 -5.1140876 -2.5773833 -6.7701992 -5.9946804 -376.14855 0 823600 -376.14856 -376.14856 -0.33035513 -0.61431773 -0.53520829 0.15846063 -376.14856 0 823700 -376.14856 -376.14856 -0.10427702 -0.071883154 -0.1084337 -0.1325142 -376.14856 0 823800 -376.14856 -376.14856 -0.042082466 0.016433346 -0.082406618 -0.060274125 -376.14856 0 823900 -376.14856 -376.14856 -0.0014865151 -0.0013921978 -0.0016127684 -0.0014545792 -376.14856 0 824000 -376.14856 -376.14856 -1.307478e-05 -8.5466979e-06 -1.8282192e-05 -1.2395449e-05 -376.14856 0 824022 -376.14856 -376.14856 6.7958343e-08 1.5680757e-06 -1.2682081e-06 -9.5992558e-08 -376.14856 0 Loop time of 1.00582 on 1 procs for 861 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 = -375.921133885 -376.148564864 -376.148564864 Force two-norm initial, final = 1.70952 3.35528e-09 Force max component initial, final = 0.592448 2.02797e-09 Final line search alpha, max atom move = 1 2.02797e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91837 | 0.91837 | 0.91837 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018564 | 0.018564 | 0.018564 | 0.0 | 1.85 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.11 Other | | 0.06762 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17624 ave 17624 max 17624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17624 Ave neighs/atom = 151.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824022 -376.22206 -376.22206 -113.9156 -885.49688 -88.264874 632.01496 -376.22206 0 824100 -376.39082 -376.39082 -18.871927 89.310191 -97.737289 -48.188682 -376.39082 0 824200 -376.39695 -376.39695 -58.561003 32.893935 -116.32341 -92.253531 -376.39695 0 824300 -376.39728 -376.39728 8.9529224 9.8658453 29.644403 -12.651482 -376.39728 0 824400 -376.39734 -376.39734 0.077628646 -0.59194519 1.1664416 -0.34161048 -376.39734 0 824500 -376.39734 -376.39734 -0.038402136 -0.04971903 -0.014070742 -0.051416637 -376.39734 0 824600 -376.39734 -376.39734 -0.0003607866 -0.0012257383 -0.00099497802 0.0011383565 -376.39734 0 824700 -376.39734 -376.39734 3.8363993e-05 6.7824676e-05 -4.2178619e-05 8.9445923e-05 -376.39734 0 824800 -376.39734 -376.39734 1.1591622e-07 7.3649072e-08 2.0291317e-07 7.1186424e-08 -376.39734 0 824858 -376.39734 -376.39734 3.3508015e-09 -9.4056895e-10 -5.6574088e-09 1.6650382e-08 -376.39734 0 Loop time of 1.04621 on 1 procs for 836 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 = -376.222056917 -376.397341235 -376.397341235 Force two-norm initial, final = 1.91706 2.47944e-11 Force max component initial, final = 1.14476 2.14886e-11 Final line search alpha, max atom move = 1 2.14886e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91608 | 0.91608 | 0.91608 | 0.0 | 87.56 Neigh | 0.0296 | 0.0296 | 0.0296 | 0.0 | 2.83 Comm | 0.020262 | 0.020262 | 0.020262 | 0.0 | 1.94 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.10 Other | | 0.0791 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824858 -376.42606 -376.42606 -140.52002 -1277.0421 -9.5102146 864.99223 -376.42606 0 824900 -376.534 -376.534 31.735263 90.261814 -20.537992 25.481966 -376.534 0 825000 -376.53604 -376.53604 -1.441987 1.6751951 -3.220795 -2.780361 -376.53604 0 825100 -376.53614 -376.53614 0.56365655 4.8157063 -1.5511585 -1.5735781 -376.53614 0 825200 -376.53614 -376.53614 -0.30537932 -0.070093707 -0.63027748 -0.21576678 -376.53614 0 825300 -376.53614 -376.53614 -0.0028955085 -0.00075231537 -0.0028501882 -0.0050840219 -376.53614 0 825312 -376.53614 -376.53614 -0.0086483239 -0.0083885897 -0.013453005 -0.004103377 -376.53614 0 Loop time of 0.547839 on 1 procs for 454 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 = -376.426061463 -376.536140497 -376.536140497 Force two-norm initial, final = 2.21714 2.12511e-05 Force max component initial, final = 1.6513 1.73867e-05 Final line search alpha, max atom move = 1 1.73867e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49893 | 0.49893 | 0.49893 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010396 | 0.010396 | 0.010396 | 0.0 | 1.90 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.03786 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17682 ave 17682 max 17682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17682 Ave neighs/atom = 152.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825312 -376.49157 -376.49157 -199.92694 -1135.9854 116.02889 420.17566 -376.49157 0 825400 -376.56811 -376.56811 0.067801234 24.100005 -26.98688 3.0902784 -376.56811 0 825500 -376.56905 -376.56905 -2.3703707 -4.8237684 -6.7628123 4.4754686 -376.56905 0 825600 -376.56912 -376.56912 -5.7506217 -5.9902054 -10.255 -1.00666 -376.56912 0 825700 -376.56913 -376.56913 0.20010748 -0.0035821542 0.25842704 0.34547755 -376.56913 0 825800 -376.56913 -376.56913 0.21684339 0.31508286 0.2032128 0.13223451 -376.56913 0 825900 -376.56913 -376.56913 0.088439523 0.031102891 0.094039278 0.1401764 -376.56913 0 826000 -376.56913 -376.56913 0.062081639 0.11687967 0.048064428 0.021300819 -376.56913 0 826085 -376.56913 -376.56913 0.021890963 0.0051006815 0.041640652 0.018931556 -376.56913 0 Loop time of 0.927184 on 1 procs for 773 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 = -376.491574199 -376.569132051 -376.569132051 Force two-norm initial, final = 1.7682 5.95409e-05 Force max component initial, final = 1.46845 5.36857e-05 Final line search alpha, max atom move = 1 5.36857e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83952 | 0.83952 | 0.83952 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017565 | 0.017565 | 0.017565 | 0.0 | 1.89 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.10 Other | | 0.06903 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826085 -376.57143 -376.57143 -503.27179 -1184.3236 14.129365 -339.62111 -376.57143 0 826100 -376.62718 -376.62718 616.84084 543.40307 1361.9313 -54.811795 -376.62718 0 826200 -376.64217 -376.64217 -4.5982328 9.9268392 -8.0526936 -15.668844 -376.64217 0 826300 -376.64224 -376.64224 4.392208 -1.9048571 14.136169 0.9453121 -376.64224 0 826400 -376.64224 -376.64224 1.3097433 1.8829153 1.8431084 0.20320634 -376.64224 0 826500 -376.64225 -376.64225 -0.1990181 -0.6939205 1.069385 -0.97251881 -376.64225 0 826600 -376.64225 -376.64225 -0.048586925 -0.035347102 0.00022090212 -0.11063458 -376.64225 0 826700 -376.64225 -376.64225 -0.011470951 -0.029395392 -0.032078683 0.027061223 -376.64225 0 826800 -376.64225 -376.64225 0.0016405234 -0.017597872 0.0095403571 0.012979086 -376.64225 0 826813 -376.64225 -376.64225 0.0027575983 0.0098764568 -0.033322425 0.031718764 -376.64225 0 Loop time of 0.852725 on 1 procs for 728 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 = -376.571428043 -376.642248061 -376.642248061 Force two-norm initial, final = 1.79855 6.08267e-05 Force max component initial, final = 1.52791 4.28679e-05 Final line search alpha, max atom move = 1 4.28679e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77541 | 0.77541 | 0.77541 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015907 | 0.015907 | 0.015907 | 0.0 | 1.87 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.10 Other | | 0.06044 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17700 ave 17700 max 17700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17700 Ave neighs/atom = 152.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826813 -376.74794 -376.74794 -552.51722 -473.22544 -110.15806 -1074.1682 -376.74794 0 826900 -376.83077 -376.83077 69.798542 51.189423 122.22985 35.976355 -376.83077 0 827000 -376.83152 -376.83152 14.732826 20.435489 12.821489 10.941501 -376.83152 0 827100 -376.83161 -376.83161 -8.0086022 -10.731455 -5.8660992 -7.4282525 -376.83161 0 827200 -376.83162 -376.83162 1.4786047 3.0581905 0.93955773 0.4380658 -376.83162 0 827300 -376.83162 -376.83162 0.071581292 -0.053848677 0.16000602 0.10858653 -376.83162 0 827400 -376.83162 -376.83162 0.027076389 -0.039456655 0.048602331 0.072083492 -376.83162 0 827500 -376.83162 -376.83162 0.00085398856 -0.0011529904 0.0015559391 0.002159017 -376.83162 0 827526 -376.83162 -376.83162 -0.0005218937 -0.00070228757 0.00072537785 -0.0015887714 -376.83162 0 Loop time of 0.824277 on 1 procs for 713 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 = -376.74793892 -376.831623915 -376.831623915 Force two-norm initial, final = 1.75888 3.46493e-06 Force max component initial, final = 1.3826 2.04456e-06 Final line search alpha, max atom move = 1 2.04456e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75072 | 0.75072 | 0.75072 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015606 | 0.015606 | 0.015606 | 0.0 | 1.89 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.10 Other | | 0.05696 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17754 ave 17754 max 17754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17754 Ave neighs/atom = 153.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827526 -377.06421 -377.06421 -406.48309 726.72057 -93.487916 -1852.6819 -377.06421 0 827600 -377.13281 -377.13281 -31.92899 -86.340223 15.191106 -24.637852 -377.13281 0 827700 -377.13399 -377.13399 -8.2397286 -14.055077 -8.5774783 -2.0866302 -377.13399 0 827800 -377.13415 -377.13415 -0.084429224 1.0451429 -2.8744162 1.5759856 -377.13415 0 827900 -377.13415 -377.13415 -0.35723048 -0.63633365 -0.48076588 0.045408101 -377.13415 0 828000 -377.13415 -377.13415 -0.30001295 -0.24315264 -0.66063955 0.003753333 -377.13415 0 828100 -377.13415 -377.13415 -0.10328954 -0.02957649 0.0098314652 -0.29012361 -377.13415 0 828200 -377.13415 -377.13415 -0.27560465 -0.23438681 -0.27014225 -0.32228489 -377.13415 0 828238 -377.13415 -377.13415 -0.064043897 -0.045933561 -0.06990818 -0.07628995 -377.13415 0 Loop time of 0.86908 on 1 procs for 712 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 = -377.064207505 -377.134151689 -377.134151689 Force two-norm initial, final = 2.71826 0.000192309 Force max component initial, final = 2.37747 9.82552e-05 Final line search alpha, max atom move = 1 9.82552e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77805 | 0.77805 | 0.77805 | 0.0 | 89.53 Neigh | 0.013037 | 0.013037 | 0.013037 | 0.0 | 1.50 Comm | 0.016618 | 0.016618 | 0.016618 | 0.0 | 1.91 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.10 Other | | 0.06039 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2700 ave 2700 max 2700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828238 -377.31503 -377.31503 -342.79346 1733.0826 -37.294552 -2724.1684 -377.31503 0 828300 -377.44617 -377.44617 -69.060972 5.5800004 -177.46951 -35.293408 -377.44617 0 828400 -377.44928 -377.44928 -30.803001 -73.351653 -43.015201 23.957853 -377.44928 0 828500 -377.44943 -377.44943 2.2883958 1.6781575 3.389045 1.797985 -377.44943 0 828600 -377.44944 -377.44944 -0.64352881 -0.85659149 -0.44427298 -0.62972195 -377.44944 0 828700 -377.44944 -377.44944 -0.025085806 0.056121755 -0.22364981 0.092270635 -377.44944 0 828800 -377.44944 -377.44944 0.0026934964 0.0018840532 0.040620046 -0.03442361 -377.44944 0 828900 -377.44944 -377.44944 0.024323809 0.029857368 0.009663435 0.033450624 -377.44944 0 829000 -377.44944 -377.44944 9.3733632e-05 0.00025985304 -0.0013011979 0.0013225458 -377.44944 0 829100 -377.44944 -377.44944 -2.5805077e-08 1.3123694e-07 -3.0721934e-07 9.8567168e-08 -377.44944 0 829200 -377.44944 -377.44944 4.7504906e-10 -1.8944892e-09 -3.2851122e-10 3.6481476e-09 -377.44944 0 829201 -377.44944 -377.44944 -4.6801783e-09 -5.3244522e-09 -4.3610467e-09 -4.3550359e-09 -377.44944 0 Loop time of 1.20427 on 1 procs for 963 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 = -377.315025404 -377.449444809 -377.449444809 Force two-norm initial, final = 4.25944 1.06405e-11 Force max component initial, final = 3.4907 6.77962e-12 Final line search alpha, max atom move = 1 6.77962e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 87.27 Neigh | 0.049066 | 0.049066 | 0.049066 | 0.0 | 4.07 Comm | 0.023854 | 0.023854 | 0.023854 | 0.0 | 1.98 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.09 Other | | 0.07902 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18132 ave 18132 max 18132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18132 Ave neighs/atom = 156.31 Neighbor list builds = 81 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829201 -377.50354 -377.50354 103.1764 2703.6349 12.774244 -2406.88 -377.50354 0 829300 -377.6956 -377.6956 -8.892954 -19.911335 -10.286883 3.5193559 -377.6956 0 829400 -377.69691 -377.69691 -63.033022 -62.899631 -53.672134 -72.527301 -377.69691 0 829500 -377.69697 -377.69697 0.77959351 1.7673428 3.536849 -2.9654113 -377.69697 0 829600 -377.69697 -377.69697 0.079213676 -0.14560026 0.096883243 0.28635804 -377.69697 0 829700 -377.69697 -377.69697 0.017736421 0.019713937 0.040062448 -0.0065671225 -377.69697 0 829800 -377.69697 -377.69697 0.00025766464 9.1587857e-05 0.00051542977 0.00016597628 -377.69697 0 829815 -377.69697 -377.69697 -1.9956119e-05 -0.00016187451 4.9219197e-05 5.2786954e-05 -377.69697 0 Loop time of 0.796273 on 1 procs for 614 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.503543012 -377.696972662 -377.696972662 Force two-norm initial, final = 4.77379 2.28138e-07 Force max component initial, final = 3.45816 2.06376e-07 Final line search alpha, max atom move = 1 2.06376e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6867 | 0.6867 | 0.6867 | 0.0 | 86.24 Neigh | 0.043154 | 0.043154 | 0.043154 | 0.0 | 5.42 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 1.98 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.09 Other | | 0.0498 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17954 ave 17954 max 17954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17954 Ave neighs/atom = 154.776 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829815 -377.59543 -377.59543 545.12781 2676.0985 281.00923 -1321.7243 -377.59543 0 829900 -377.81354 -377.81354 23.848688 -10.659175 72.83192 9.3733173 -377.81354 0 830000 -377.81556 -377.81556 -29.405047 3.233355 -17.137358 -74.311138 -377.81556 0 830100 -377.81581 -377.81581 -6.7728723 -8.7663893 -0.27353605 -11.278692 -377.81581 0 830200 -377.81583 -377.81583 0.023241431 0.066426555 0.19497852 -0.19168079 -377.81583 0 830300 -377.81583 -377.81583 -0.33920968 -0.047392794 -0.41083706 -0.55939918 -377.81583 0 830400 -377.81583 -377.81583 -0.21601892 -0.017260205 -0.38242525 -0.24837129 -377.81583 0 830500 -377.81583 -377.81583 -0.36854115 -0.67752802 -0.28629278 -0.14180264 -377.81583 0 830600 -377.81583 -377.81583 -0.015398548 0.0034146492 -0.034085519 -0.015524775 -377.81583 0 830700 -377.81583 -377.81583 -0.0006222499 2.5720379e-05 -0.00044852712 -0.001443943 -377.81583 0 830800 -377.81583 -377.81583 1.337887e-06 8.6549352e-07 3.5355049e-06 -3.8733739e-07 -377.81583 0 830818 -377.81583 -377.81583 -2.6766837e-07 2.7839623e-07 -1.5570989e-06 4.7569752e-07 -377.81583 0 Loop time of 1.16414 on 1 procs for 1003 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 = -377.595432428 -377.81583225 -377.81583225 Force two-norm initial, final = 4.05218 3.82404e-09 Force max component initial, final = 3.4233 1.99425e-09 Final line search alpha, max atom move = 1 1.99425e-09 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021343 | 0.021343 | 0.021343 | 0.0 | 1.83 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.10 Other | | 0.07944 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 154.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830818 -377.46958 -377.46958 1381.53 2801.5546 934.7527 408.28255 -377.46958 0 830900 -377.71011 -377.71011 68.967452 75.697807 107.99395 23.210601 -377.71011 0 831000 -377.71173 -377.71173 2.465559 -43.672956 12.392021 38.677612 -377.71173 0 831100 -377.71202 -377.71202 -0.21527579 -0.097957838 -0.64589282 0.098023286 -377.71202 0 831200 -377.71202 -377.71202 0.0017773635 -0.010662153 -0.013811986 0.02980623 -377.71202 0 831247 -377.71202 -377.71202 -0.0042875199 -0.0029663527 -0.0052260382 -0.0046701688 -377.71202 0 Loop time of 0.503031 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.469582838 -377.712024754 -377.712024754 Force two-norm initial, final = 4.10121 1.17866e-05 Force max component initial, final = 3.58889 6.71142e-06 Final line search alpha, max atom move = 1 6.71142e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45892 | 0.45892 | 0.45892 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092654 | 0.0092654 | 0.0092654 | 0.0 | 1.84 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.10 Other | | 0.03426 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17898 ave 17898 max 17898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17898 Ave neighs/atom = 154.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831247 -377.04217 -377.04217 1781.5859 2009.62 1760.905 1574.2327 -377.04217 0 831300 -377.31281 -377.31281 16.494134 -48.306558 -3.2806337 101.06959 -377.31281 0 831400 -377.32486 -377.32486 -174.99477 -123.53241 -228.84637 -172.60554 -377.32486 0 831500 -377.32656 -377.32656 4.3859895 3.9691771 6.2762344 2.9125571 -377.32656 0 831600 -377.32666 -377.32666 0.59249241 -0.57964228 -0.67236759 3.0294871 -377.32666 0 831700 -377.32667 -377.32667 -0.075496648 -0.083448026 -0.060758177 -0.082283741 -377.32667 0 831800 -377.32667 -377.32667 -0.00059211301 -0.0008662264 -0.00066625141 -0.00024386122 -377.32667 0 831900 -377.32667 -377.32667 -2.4963281e-06 0.00010081954 -0.00013092959 2.2621063e-05 -377.32667 0 831982 -377.32667 -377.32667 -1.8888879e-08 2.129133e-08 5.2669879e-09 -8.3224955e-08 -377.32667 0 Loop time of 0.871091 on 1 procs for 735 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 = -377.042174713 -377.326666469 -377.326666469 Force two-norm initial, final = 4.37232 3.59542e-10 Force max component initial, final = 2.58083 1.2521e-10 Final line search alpha, max atom move = 1 1.2521e-10 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79303 | 0.79303 | 0.79303 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016004 | 0.016004 | 0.016004 | 0.0 | 1.84 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.11 Other | | 0.06094 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17880 ave 17880 max 17880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17880 Ave neighs/atom = 154.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831982 -377.40958 -377.40958 -107.20258 -205.19145 109.51081 -225.92709 -377.40958 0 832000 -377.41252 -377.41252 85.591576 143.75241 -15.214767 128.23709 -377.41252 0 832100 -377.41333 -377.41333 1.4838731 -0.41273612 11.729704 -6.865349 -377.41333 0 832200 -377.41338 -377.41338 -0.73705998 -1.5042934 -0.25692138 -0.44996521 -377.41338 0 832300 -377.41339 -377.41339 -0.23424186 -0.20406162 -0.36082368 -0.13784029 -377.41339 0 832400 -377.41339 -377.41339 -0.11683307 0.23026878 -0.29814701 -0.28262098 -377.41339 0 832500 -377.41339 -377.41339 -0.04553035 0.058088692 -0.10561164 -0.089068098 -377.41339 0 832600 -377.41339 -377.41339 -0.054371247 -0.030358473 -0.025634886 -0.10712038 -377.41339 0 832661 -377.41339 -377.41339 0.01404957 0.0148141 0.031605809 -0.0042711983 -377.41339 0 Loop time of 0.81129 on 1 procs for 679 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 = -377.409576818 -377.413386187 -377.413386187 Force two-norm initial, final = 0.45628 5.84533e-05 Force max component initial, final = 0.290064 4.05531e-05 Final line search alpha, max atom move = 1 4.05531e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73864 | 0.73864 | 0.73864 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015284 | 0.015284 | 0.015284 | 0.0 | 1.88 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.11 Other | | 0.05634 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17880 ave 17880 max 17880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17880 Ave neighs/atom = 154.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832661 -376.55487 -376.55487 2376.9982 1370.4031 2269.0504 3491.541 -376.55487 0 832700 -376.91131 -376.91131 -197.25085 -168.7009 -243.17207 -179.87959 -376.91131 0 832800 -376.93346 -376.93346 32.051261 -52.770193 168.04231 -19.118328 -376.93346 0 832900 -376.93662 -376.93662 7.3765574 -0.04138741 5.2738656 16.897194 -376.93662 0 833000 -376.93675 -376.93675 -1.0902143 -0.99928817 0.16892751 -2.4402821 -376.93675 0 833100 -376.93676 -376.93676 -0.22436114 -0.3406358 0.059546151 -0.39199376 -376.93676 0 833200 -376.93676 -376.93676 -0.18070682 -0.34701892 -0.20619527 0.011093732 -376.93676 0 833300 -376.93676 -376.93676 -0.044403231 -0.064968679 0.01684887 -0.085089885 -376.93676 0 833400 -376.93676 -376.93676 -0.0023822718 -0.055560112 -0.0086999449 0.057113242 -376.93676 0 833500 -376.93676 -376.93676 -4.6166322e-05 -0.00011471657 -0.00011253131 8.8748921e-05 -376.93676 0 833508 -376.93676 -376.93676 5.884209e-06 -3.8438605e-05 1.7930984e-05 3.8160247e-05 -376.93676 0 Loop time of 1.04052 on 1 procs for 847 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 = -376.554867819 -376.936756092 -376.936756092 Force two-norm initial, final = 6.06748 1.31087e-07 Force max component initial, final = 4.48263 6.13401e-08 Final line search alpha, max atom move = 1 6.13401e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94418 | 0.94418 | 0.94418 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023924 | 0.023924 | 0.023924 | 0.0 | 2.30 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.10 Other | | 0.0712 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17890 ave 17890 max 17890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17890 Ave neighs/atom = 154.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833508 -376.24384 -376.24384 2305.7939 643.67549 1788.6643 4485.0418 -376.24384 0 833600 -376.6414 -376.6414 87.296769 136.37601 141.96897 -16.454666 -376.6414 0 833700 -376.64866 -376.64866 -0.24327022 7.5451057 4.4264955 -12.701412 -376.64866 0 833800 -376.64908 -376.64908 9.5907573 10.155508 16.162381 2.4543824 -376.64908 0 833900 -376.64908 -376.64908 0.26855298 0.35627307 -0.078985306 0.52837117 -376.64908 0 834000 -376.64908 -376.64908 -0.094880905 -0.27643161 -0.0078175273 -0.00039357758 -376.64908 0 834100 -376.64908 -376.64908 0.0014805154 0.0016018247 0.0015460218 0.0012936998 -376.64908 0 834200 -376.64908 -376.64908 -6.6392044e-05 -2.4451432e-05 -8.1065334e-05 -9.3659367e-05 -376.64908 0 834248 -376.64908 -376.64908 4.6980114e-07 1.7369104e-07 8.6038502e-07 3.7532734e-07 -376.64908 0 Loop time of 0.918256 on 1 procs for 740 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 = -376.243837983 -376.649081588 -376.649081588 Force two-norm initial, final = 6.68757 6.14878e-09 Force max component initial, final = 5.76381 1.93325e-09 Final line search alpha, max atom move = 1 1.93325e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79122 | 0.79122 | 0.79122 | 0.0 | 86.17 Neigh | 0.045107 | 0.045107 | 0.045107 | 0.0 | 4.91 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 2.05 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.09 Other | | 0.0621 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 Neighbor list builds = 83 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834248 -376.26564 -376.26564 1307.7174 -618.80793 848.5856 3693.3747 -376.26564 0 834300 -376.52895 -376.52895 -50.101875 -51.274991 -80.494108 -18.536526 -376.52895 0 834400 -376.53655 -376.53655 -45.073576 -81.846548 -34.190743 -19.183437 -376.53655 0 834500 -376.53693 -376.53693 -4.2641616 -9.2224367 -2.7508152 -0.81923289 -376.53693 0 834600 -376.53696 -376.53696 -0.33298987 -0.68982819 0.2615713 -0.57071273 -376.53696 0 834700 -376.53697 -376.53697 1.4568924 0.00099262605 -1.1938758 5.5635605 -376.53697 0 834800 -376.53697 -376.53697 0.0087203572 0.020500557 0.010435857 -0.0047753419 -376.53697 0 834900 -376.53697 -376.53697 0.0010994526 -0.011592636 0.0063068705 0.0085841236 -376.53697 0 835000 -376.53697 -376.53697 4.7233098e-05 6.8298815e-05 4.848791e-05 2.491257e-05 -376.53697 0 835100 -376.53697 -376.53697 5.3635284e-08 2.4798086e-07 -4.1491762e-08 -4.5583248e-08 -376.53697 0 835146 -376.53697 -376.53697 3.9400172e-09 -3.3308026e-09 -1.946305e-08 3.4613904e-08 -376.53697 0 Loop time of 1.08456 on 1 procs for 898 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 = -376.265642957 -376.536968073 -376.536968073 Force two-norm initial, final = 5.34464 5.3137e-11 Force max component initial, final = 4.76055 4.44552e-11 Final line search alpha, max atom move = 1 4.44552e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94787 | 0.94787 | 0.94787 | 0.0 | 87.40 Neigh | 0.039476 | 0.039476 | 0.039476 | 0.0 | 3.64 Comm | 0.022237 | 0.022237 | 0.022237 | 0.0 | 2.05 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.10 Other | | 0.07365 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17770 ave 17770 max 17770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17770 Ave neighs/atom = 153.19 Neighbor list builds = 75 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835146 -376.33448 -376.33448 750.59325 -623.85939 21.080863 2854.5583 -376.33448 0 835200 -376.47519 -376.47519 -168.63448 -291.38706 -76.01108 -138.50529 -376.47519 0 835300 -376.47801 -376.47801 16.972927 -22.788857 35.452132 38.255507 -376.47801 0 835400 -376.47818 -376.47818 -2.3905346 -1.3672491 -3.1271611 -2.6771935 -376.47818 0 835500 -376.47819 -376.47819 -4.2765695 -5.26401 -6.3916153 -1.1740833 -376.47819 0 835600 -376.4782 -376.4782 -0.0071719034 0.014304157 -0.012417825 -0.023402042 -376.4782 0 835700 -376.4782 -376.4782 -0.0016698481 -0.003611998 -0.0045841538 0.0031866074 -376.4782 0 835733 -376.4782 -376.4782 0.00094646217 0.00080915053 -0.0006267517 0.0026569877 -376.4782 0 Loop time of 0.691632 on 1 procs for 587 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 = -376.334483652 -376.478195199 -376.478195199 Force two-norm initial, final = 4.07471 3.8189e-06 Force max component initial, final = 3.68851 3.42403e-06 Final line search alpha, max atom move = 1 3.42403e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62822 | 0.62822 | 0.62822 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013183 | 0.013183 | 0.013183 | 0.0 | 1.91 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.11 Other | | 0.04932 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2674 ave 2674 max 2674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835733 -376.28683 -376.28683 72.057326 -1164.2272 -326.21564 1706.6149 -376.28683 0 835800 -376.36861 -376.36861 -28.874078 -49.74222 -38.35922 1.4792063 -376.36861 0 835900 -376.36906 -376.36906 10.420225 8.9391355 3.8094205 18.512119 -376.36906 0 836000 -376.36908 -376.36908 0.60180985 0.71394929 0.7309549 0.36052537 -376.36908 0 836100 -376.36908 -376.36908 1.4957738 1.042339 1.3837837 2.0611987 -376.36908 0 836200 -376.36908 -376.36908 -0.056963444 -0.11588736 -0.12712179 0.07211882 -376.36908 0 836300 -376.36908 -376.36908 0.0031605595 0.0026030264 0.0013549872 0.005523665 -376.36908 0 836400 -376.36908 -376.36908 -5.7223923e-06 -5.6480664e-06 3.2755039e-05 -4.4274149e-05 -376.36908 0 836500 -376.36908 -376.36908 4.8284346e-08 7.3544278e-08 1.0592651e-07 -3.4617748e-08 -376.36908 0 836577 -376.36908 -376.36908 1.4607114e-08 3.6132162e-09 2.0929713e-08 1.9278412e-08 -376.36908 0 Loop time of 0.976651 on 1 procs for 844 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 = -376.286826022 -376.369078177 -376.369078177 Force two-norm initial, final = 2.91967 3.75684e-11 Force max component initial, final = 2.20828 2.70768e-11 Final line search alpha, max atom move = 1 2.70768e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88456 | 0.88456 | 0.88456 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018458 | 0.018458 | 0.018458 | 0.0 | 1.89 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.10 Other | | 0.07248 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17622 ave 17622 max 17622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17622 Ave neighs/atom = 151.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836577 -376.14626 -376.14626 -138.69743 -1065.3622 -279.6164 928.88634 -376.14626 0 836600 -376.19764 -376.19764 -40.724638 115.59753 -336.80163 99.030186 -376.19764 0 836700 -376.20483 -376.20483 -36.665457 12.51631 -65.538011 -56.974669 -376.20483 0 836800 -376.20508 -376.20508 1.7193416 0.41343121 1.6261279 3.1184655 -376.20508 0 836900 -376.20508 -376.20508 0.43576515 0.62402419 0.28968015 0.39359111 -376.20508 0 837000 -376.20508 -376.20508 0.0057296785 -0.067154168 -0.016829653 0.10117286 -376.20508 0 837096 -376.20508 -376.20508 -0.0006781385 0.0021606165 -0.0036737507 -0.00052128137 -376.20508 0 Loop time of 0.602591 on 1 procs for 519 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 = -376.146255775 -376.205080787 -376.205080787 Force two-norm initial, final = 2.02399 6.67669e-06 Force max component initial, final = 1.37806 4.75016e-06 Final line search alpha, max atom move = 1 4.75016e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54613 | 0.54613 | 0.54613 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011728 | 0.011728 | 0.011728 | 0.0 | 1.95 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.04396 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2660 ave 2660 max 2660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837096 -375.9424 -375.9424 -217.8566 -423.7914 -169.78189 -59.996504 -375.9424 0 837100 -375.96253 -375.96253 -887.83943 491.4661 -1689.6745 -1465.3099 -375.96253 0 837200 -376.05777 -376.05777 14.539581 39.664966 -8.4263703 12.380146 -376.05777 0 837300 -376.05896 -376.05896 -11.682218 9.0906887 -21.220836 -22.916508 -376.05896 0 837400 -376.05907 -376.05907 -0.36507907 2.4539999 -1.4929855 -2.0562516 -376.05907 0 837500 -376.05907 -376.05907 -0.93103405 -0.66391474 -0.15627779 -1.9729096 -376.05907 0 837600 -376.05907 -376.05907 -0.3724265 -0.061039362 0.010707578 -1.0669477 -376.05907 0 837700 -376.05907 -376.05907 -0.32216725 -0.42679228 -0.081530052 -0.45817942 -376.05907 0 837800 -376.05907 -376.05907 0.050512082 -0.025007891 -0.17021501 0.34675915 -376.05907 0 837889 -376.05907 -376.05907 -0.00011164592 -7.2008572e-05 0.00016474035 -0.00042766955 -376.05907 0 Loop time of 0.947445 on 1 procs for 793 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 = -375.942403772 -376.059069639 -376.059069639 Force two-norm initial, final = 0.885772 2.84345e-06 Force max component initial, final = 0.548041 6.79861e-07 Final line search alpha, max atom move = 1 6.79861e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85926 | 0.85926 | 0.85926 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 1.92 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0020499 | 0.0020499 | 0.0020499 | 0.0 | 0.22 Other | | 0.06775 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837889 -375.89096 -375.89096 122.69262 635.92867 460.34165 -728.19247 -375.89096 0 837900 -376.00062 -376.00062 -143.27027 -76.406919 -422.46289 69.058998 -376.00062 0 838000 -376.12397 -376.12397 44.286775 29.726695 85.010079 18.123552 -376.12397 0 838100 -376.12535 -376.12535 -15.133627 -33.129053 12.532617 -24.804445 -376.12535 0 838200 -376.12549 -376.12549 -2.6826531 -1.100002 -7.4837386 0.53578137 -376.12549 0 838300 -376.12551 -376.12551 -2.1633977 -3.6970012 -1.6422382 -1.1509537 -376.12551 0 838400 -376.12551 -376.12551 -0.0748884 -0.098614813 -0.091825643 -0.034224744 -376.12551 0 838500 -376.12551 -376.12551 -0.031701279 -0.037671961 -0.0023808343 -0.055051041 -376.12551 0 838600 -376.12551 -376.12551 -0.0004831171 -0.0064191331 0.0017876153 0.0031821664 -376.12551 0 838700 -376.12551 -376.12551 3.3365757e-06 1.0005903e-05 4.7457137e-06 -4.74189e-06 -376.12551 0 838800 -376.12551 -376.12551 -2.0618159e-09 8.1956821e-08 5.8304005e-08 -1.4644627e-07 -376.12551 0 838863 -376.12551 -376.12551 1.0611789e-08 2.0866223e-10 9.1766307e-09 2.2450075e-08 -376.12551 0 Loop time of 1.1856 on 1 procs for 974 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 = -375.890963797 -376.125508618 -376.125508618 Force two-norm initial, final = 1.61177 3.22235e-11 Force max component initial, final = 0.941127 2.90846e-11 Final line search alpha, max atom move = 1 2.90846e-11 Iterations, force evaluations = 974 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0445 | 1.0445 | 1.0445 | 0.0 | 88.10 Neigh | 0.035777 | 0.035777 | 0.035777 | 0.0 | 3.02 Comm | 0.023695 | 0.023695 | 0.023695 | 0.0 | 2.00 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.11 Other | | 0.08015 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17566 ave 17566 max 17566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17566 Ave neighs/atom = 151.431 Neighbor list builds = 67 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838863 -376.21093 -376.21093 -94.889535 971.39757 186.14276 -1442.2089 -376.21093 0 838900 -376.29306 -376.29306 81.241538 90.578825 64.675812 88.469979 -376.29306 0 839000 -376.29714 -376.29714 -43.036644 47.770153 -71.058392 -105.82169 -376.29714 0 839100 -376.29738 -376.29738 0.61058542 0.47576606 -0.0031855779 1.3591758 -376.29738 0 839200 -376.29738 -376.29738 0.042144687 -0.081207334 0.065559933 0.14208146 -376.29738 0 839300 -376.29738 -376.29738 -0.0011097304 -0.00013515818 -0.002692455 -0.00050157817 -376.29738 0 839318 -376.29738 -376.29738 -0.00049661304 -0.00041196945 -0.00035758077 -0.00072028892 -376.29738 0 Loop time of 0.534116 on 1 procs for 455 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 = -376.210930621 -376.297382856 -376.297382856 Force two-norm initial, final = 2.45329 1.20489e-06 Force max component initial, final = 1.865 9.33802e-07 Final line search alpha, max atom move = 1 9.33802e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48529 | 0.48529 | 0.48529 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010568 | 0.010568 | 0.010568 | 0.0 | 1.98 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.10 Other | | 0.03762 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839318 -376.33403 -376.33403 -5.4809283 1390.6421 320.96544 -1728.0503 -376.33403 0 839400 -376.4431 -376.4431 -13.40808 -2.4844254 -24.465509 -13.274305 -376.4431 0 839500 -376.44516 -376.44516 28.937286 48.914221 -16.285953 54.183592 -376.44516 0 839600 -376.44552 -376.44552 -1.0002913 0.90520239 -0.35962918 -3.546447 -376.44552 0 839700 -376.44553 -376.44553 -0.098269452 -0.089431943 -0.25510382 0.049727407 -376.44553 0 839800 -376.44553 -376.44553 -0.0033625253 -0.030654942 0.033524404 -0.012957038 -376.44553 0 839900 -376.44553 -376.44553 0.0003465861 0.0020318531 0.002560943 -0.0035530378 -376.44553 0 840000 -376.44553 -376.44553 2.1567527e-05 -0.00030580074 0.00050011206 -0.00012960874 -376.44553 0 840100 -376.44553 -376.44553 3.1565046e-07 2.7551751e-07 3.7273044e-07 2.9870344e-07 -376.44553 0 840200 -376.44553 -376.44553 9.1970726e-09 9.5565592e-09 1.0809826e-08 7.2248326e-09 -376.44553 0 840236 -376.44553 -376.44553 -3.2969389e-09 -3.3460706e-09 -2.6302699e-09 -3.9144762e-09 -376.44553 0 Loop time of 1.07077 on 1 procs for 918 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 = -376.334034186 -376.445527284 -376.445527284 Force two-norm initial, final = 3.11011 7.77574e-12 Force max component initial, final = 2.23239 5.07054e-12 Final line search alpha, max atom move = 1 5.07054e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97312 | 0.97312 | 0.97312 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020318 | 0.020318 | 0.020318 | 0.0 | 1.90 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.10 Other | | 0.07603 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840236 -376.40037 -376.40037 -428.67216 807.075 79.827816 -2172.9193 -376.40037 0 840300 -376.59395 -376.59395 205.50906 246.82145 243.4446 126.26112 -376.59395 0 840400 -376.60603 -376.60603 -92.190199 -124.17204 -65.319711 -87.078844 -376.60603 0 840500 -376.60768 -376.60768 0.42970003 -3.020634 3.0576175 1.2521166 -376.60768 0 840600 -376.60769 -376.60769 -0.22718259 -0.50030742 0.25270946 -0.43394982 -376.60769 0 840700 -376.60769 -376.60769 0.037802954 0.045893027 0.050234941 0.017280894 -376.60769 0 840800 -376.60769 -376.60769 -0.00089049118 -0.0014432434 -0.0015392916 0.00031106151 -376.60769 0 840900 -376.60769 -376.60769 2.0998119e-05 3.7395761e-05 3.99029e-05 -1.4304303e-05 -376.60769 0 841000 -376.60769 -376.60769 5.4160545e-09 -2.9014661e-08 4.1398246e-09 4.1123e-08 -376.60769 0 841043 -376.60769 -376.60769 6.8651707e-09 -1.0039856e-09 1.3365579e-08 8.2339187e-09 -376.60769 0 Loop time of 0.965674 on 1 procs for 807 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 = -376.400365662 -376.607687019 -376.607687019 Force two-norm initial, final = 3.28302 2.25614e-11 Force max component initial, final = 2.80409 1.71825e-11 Final line search alpha, max atom move = 1 1.71825e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85488 | 0.85488 | 0.85488 | 0.0 | 88.53 Neigh | 0.02492 | 0.02492 | 0.02492 | 0.0 | 2.58 Comm | 0.019037 | 0.019037 | 0.019037 | 0.0 | 1.97 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.10 Other | | 0.06569 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17852 ave 17852 max 17852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17852 Ave neighs/atom = 153.897 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841043 -376.58454 -376.58454 -212.56893 615.27657 400.1042 -1653.0876 -376.58454 0 841100 -376.7698 -376.7698 41.633821 26.123433 67.222194 31.555836 -376.7698 0 841200 -376.77059 -376.77059 11.584074 9.7646254 6.1744038 18.813193 -376.77059 0 841300 -376.7706 -376.7706 0.12040438 0.034159773 0.13379325 0.19326011 -376.7706 0 841356 -376.7706 -376.7706 -0.01739725 -0.016773829 -0.018644742 -0.01677318 -376.7706 0 Loop time of 0.386307 on 1 procs for 313 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 = -376.584540516 -376.770595707 -376.770595707 Force two-norm initial, final = 2.76374 4.05772e-05 Force max component initial, final = 2.12704 2.39404e-05 Final line search alpha, max atom move = 1 2.39404e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35073 | 0.35073 | 0.35073 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068619 | 0.0068619 | 0.0068619 | 0.0 | 1.78 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.10 Other | | 0.02823 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841356 -376.69053 -376.69053 672.24515 1302.8377 854.55949 -140.66172 -376.69053 0 841400 -376.90887 -376.90887 -96.820831 45.925609 -306.78409 -29.604011 -376.90887 0 841500 -376.91419 -376.91419 -25.526187 -19.553629 -134.18325 77.158313 -376.91419 0 841600 -376.91455 -376.91455 1.9890897 2.1383236 3.4957757 0.3331696 -376.91455 0 841700 -376.91456 -376.91456 -0.8804041 -1.0064474 -1.1489787 -0.48578619 -376.91456 0 841781 -376.91456 -376.91456 -0.033897813 -0.013114811 -0.030889934 -0.057688693 -376.91456 0 Loop time of 0.530441 on 1 procs for 425 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 = -376.690530089 -376.914558388 -376.914558388 Force two-norm initial, final = 2.62335 9.15795e-05 Force max component initial, final = 1.67494 7.41376e-05 Final line search alpha, max atom move = 1 7.41376e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48011 | 0.48011 | 0.48011 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093918 | 0.0093918 | 0.0093918 | 0.0 | 1.77 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.09 Other | | 0.04037 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841781 -376.84902 -376.84902 151.41951 -175.50914 490.0994 139.66827 -376.84902 0 841800 -377.04309 -377.04309 -74.896911 -75.431956 -167.08595 17.827171 -377.04309 0 841900 -377.05226 -377.05226 25.010587 -36.200402 9.2579276 101.97423 -377.05226 0 842000 -377.05247 -377.05247 6.1340898 9.5464357 -4.764406 13.62024 -377.05247 0 842100 -377.05248 -377.05248 -0.64210345 -1.0245165 -0.51427879 -0.38751506 -377.05248 0 842200 -377.05248 -377.05248 0.0063590405 0.0068890631 -0.008182266 0.020370324 -377.05248 0 842300 -377.05248 -377.05248 0.0022091822 0.0017608597 0.0022852032 0.0025814838 -377.05248 0 842394 -377.05248 -377.05248 -2.0272407e-05 -7.8515794e-05 0.00020857503 -0.00019087645 -377.05248 0 Loop time of 0.750407 on 1 procs for 613 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 = -376.849015969 -377.052479603 -377.052479603 Force two-norm initial, final = 1.85876 5.14189e-07 Force max component initial, final = 0.667968 2.68205e-07 Final line search alpha, max atom move = 1 2.68205e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68441 | 0.68441 | 0.68441 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 1.86 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.10 Other | | 0.05115 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842394 -376.92339 -376.92339 349.99825 -808.55367 421.52355 1437.0249 -376.92339 0 842400 -377.04583 -377.04583 1386.5064 90.309806 2527.9546 1541.2548 -377.04583 0 842500 -377.11604 -377.11604 45.667662 82.397886 -26.965856 81.570958 -377.11604 0 842600 -377.11692 -377.11692 16.097283 15.1266 18.279836 14.885415 -377.11692 0 842700 -377.11716 -377.11716 -13.652474 -3.5620145 -16.786782 -20.608627 -377.11716 0 842800 -377.11716 -377.11716 0.15564208 0.056427993 0.19112627 0.21937199 -377.11716 0 842900 -377.11716 -377.11716 -0.00083880353 0.0010144595 -0.00996047 0.0064295999 -377.11716 0 843000 -377.11716 -377.11716 0.00027220908 0.0019688899 -0.0037242079 0.0025719452 -377.11716 0 843062 -377.11716 -377.11716 0.00056133926 0.00019520151 0.0008089644 0.00067985189 -377.11716 0 Loop time of 0.773085 on 1 procs for 668 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 = -376.923391212 -377.117160536 -377.117160536 Force two-norm initial, final = 2.72149 1.40372e-06 Force max component initial, final = 1.8479 1.0415e-06 Final line search alpha, max atom move = 1 1.0415e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6993 | 0.6993 | 0.6993 | 0.0 | 90.46 Neigh | 0.0041926 | 0.0041926 | 0.0041926 | 0.0 | 0.54 Comm | 0.015241 | 0.015241 | 0.015241 | 0.0 | 1.97 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.10 Other | | 0.05344 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18112 ave 18112 max 18112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18112 Ave neighs/atom = 156.138 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843062 -376.95532 -376.95532 492.93234 -964.40485 384.52597 2058.6759 -376.95532 0 843100 -377.10797 -377.10797 -59.472475 26.319563 -121.93265 -82.804339 -377.10797 0 843200 -377.11018 -377.11018 -0.37864517 2.0740011 -3.390711 0.18077439 -377.11018 0 843300 -377.11019 -377.11019 -0.61918821 -0.50726071 -0.30107442 -1.0492295 -377.11019 0 843400 -377.11019 -377.11019 0.088987749 0.074431125 0.24513891 -0.052606786 -377.11019 0 843500 -377.11019 -377.11019 -0.00055900803 -0.00039912317 -0.0014793204 0.00020141952 -377.11019 0 843563 -377.11019 -377.11019 -0.0011750295 -0.00060883349 -0.0024567351 -0.00045952004 -377.11019 0 Loop time of 0.585702 on 1 procs for 501 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 = -376.955319323 -377.110194877 -377.110194877 Force two-norm initial, final = 3.29509 3.3261e-06 Force max component initial, final = 2.64852 3.1626e-06 Final line search alpha, max atom move = 1 3.1626e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53348 | 0.53348 | 0.53348 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010987 | 0.010987 | 0.010987 | 0.0 | 1.88 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.10 Other | | 0.04053 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17786 ave 17786 max 17786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17786 Ave neighs/atom = 153.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843563 -376.8826 -376.8826 307.16635 -942.15009 99.553633 1764.0955 -376.8826 0 843600 -377.00348 -377.00348 -51.385846 -32.864766 -117.89983 -3.3929444 -377.00348 0 843700 -377.01372 -377.01372 -19.722839 -8.6355897 -29.696283 -20.836644 -377.01372 0 843800 -377.01408 -377.01408 -4.1679412 -0.50103256 -5.838186 -6.1646049 -377.01408 0 843900 -377.01409 -377.01409 -0.10876453 -0.29212404 -0.60848214 0.57431259 -377.01409 0 844000 -377.01409 -377.01409 0.0068922407 0.0042496905 0.0096939319 0.0067330997 -377.01409 0 844079 -377.01409 -377.01409 -0.0016826366 -0.002386753 -0.0057203103 0.0030591537 -377.01409 0 Loop time of 0.603023 on 1 procs for 516 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.882595764 -377.01408624 -377.01408624 Force two-norm initial, final = 2.87139 9.1715e-06 Force max component initial, final = 2.26914 7.35911e-06 Final line search alpha, max atom move = 1 7.35911e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5488 | 0.5488 | 0.5488 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011618 | 0.011618 | 0.011618 | 0.0 | 1.93 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.10 Other | | 0.04191 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17788 ave 17788 max 17788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17788 Ave neighs/atom = 153.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844079 -376.78061 -376.78061 450.90136 -995.3191 244.1999 2103.8233 -376.78061 0 844100 -376.88021 -376.88021 531.69826 368.23413 1030.3209 196.53973 -376.88021 0 844200 -376.9111 -376.9111 -6.1188493 -44.546198 11.506168 14.683482 -376.9111 0 844300 -376.91153 -376.91153 0.72685454 -7.0348097 10.929648 -1.7142749 -376.91153 0 844400 -376.91153 -376.91153 0.45463439 0.70272827 0.16836386 0.49281103 -376.91153 0 844500 -376.91153 -376.91153 0.00019047088 0.00023544295 1.6219171e-05 0.00031975053 -376.91153 0 844600 -376.91153 -376.91153 2.0622089e-06 1.0611463e-06 -5.0530773e-06 1.0178558e-05 -376.91153 0 844700 -376.91153 -376.91153 1.7586255e-06 9.6755903e-07 1.1291469e-06 3.1791705e-06 -376.91153 0 844800 -376.91153 -376.91153 1.1478719e-08 1.5341631e-07 -8.5405379e-08 -3.3574776e-08 -376.91153 0 844861 -376.91153 -376.91153 2.3112466e-10 -1.9097285e-08 -5.5470565e-09 2.5337716e-08 -376.91153 0 Loop time of 0.924286 on 1 procs for 782 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 = -376.780605679 -376.91153201 -376.91153201 Force two-norm initial, final = 3.19584 4.22639e-11 Force max component initial, final = 2.70453 3.25276e-11 Final line search alpha, max atom move = 1 3.25276e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84047 | 0.84047 | 0.84047 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017836 | 0.017836 | 0.017836 | 0.0 | 1.93 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.11 Other | | 0.06483 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 153.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844861 -376.77748 -376.77748 451.52488 -929.53762 370.82813 1913.2841 -376.77748 0 844900 -376.86007 -376.86007 -93.098199 -140.42925 -112.50916 -26.356187 -376.86007 0 845000 -376.87387 -376.87387 -25.76848 -26.751951 -28.696472 -21.857018 -376.87387 0 845100 -376.87417 -376.87417 -2.2898541 -14.49318 1.271333 6.3522846 -376.87417 0 845200 -376.8742 -376.8742 1.1965752 0.38148439 1.9915818 1.2166593 -376.8742 0 845300 -376.8742 -376.8742 0.0014964642 0.0025215833 0.0021370548 -0.00016924544 -376.8742 0 845400 -376.8742 -376.8742 3.2046168e-05 4.8161283e-05 -0.00014534949 0.00019332671 -376.8742 0 845500 -376.8742 -376.8742 1.4529575e-06 5.2274134e-06 -2.4657541e-06 1.5972132e-06 -376.8742 0 845600 -376.8742 -376.8742 4.1084105e-08 3.8969493e-08 7.8716691e-08 5.566131e-09 -376.8742 0 845663 -376.8742 -376.8742 -3.8717861e-09 -6.2290878e-10 -9.6524902e-09 -1.3399594e-09 -376.8742 0 Loop time of 0.96073 on 1 procs for 802 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 = -376.777484817 -376.874198085 -376.874198085 Force two-norm initial, final = 2.92534 1.3528e-11 Force max component initial, final = 2.46275 1.24343e-11 Final line search alpha, max atom move = 1 1.24343e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87212 | 0.87212 | 0.87212 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021082 | 0.021082 | 0.021082 | 0.0 | 2.19 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.10 Other | | 0.06637 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845663 -376.84836 -376.84836 495.53931 -219.15653 69.889106 1635.8854 -376.84836 0 845700 -376.8928 -376.8928 333.20635 -141.41209 363.16022 777.8709 -376.8928 0 845800 -376.90467 -376.90467 39.075383 -0.1227726 19.037138 98.311783 -376.90467 0 845900 -376.90499 -376.90499 -4.8050411 -0.90294257 -3.116359 -10.395822 -376.90499 0 846000 -376.90502 -376.90502 -1.5367126 -1.7913796 -3.7401933 0.92143519 -376.90502 0 846100 -376.90502 -376.90502 0.033534411 0.012233871 0.088324189 4.5173223e-05 -376.90502 0 846200 -376.90502 -376.90502 0.0021430285 0.0031584874 0.0027786755 0.00049192272 -376.90502 0 846300 -376.90502 -376.90502 0.00045979508 0.00047480521 0.0013830814 -0.00047850135 -376.90502 0 846400 -376.90502 -376.90502 2.5836589e-05 1.4656986e-05 3.3566957e-05 2.9285822e-05 -376.90502 0 846500 -376.90502 -376.90502 2.5196766e-08 1.5572196e-08 1.3464123e-08 4.6553977e-08 -376.90502 0 846538 -376.90502 -376.90502 4.9628336e-09 7.2152149e-09 4.616154e-09 3.0571321e-09 -376.90502 0 Loop time of 1.05441 on 1 procs for 875 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 = -376.84836244 -376.905020109 -376.905020109 Force two-norm initial, final = 2.26115 1.23019e-11 Force max component initial, final = 2.10767 9.30571e-12 Final line search alpha, max atom move = 1 9.30571e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94788 | 0.94788 | 0.94788 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019718 | 0.019718 | 0.019718 | 0.0 | 1.87 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.10 Other | | 0.08555 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846538 -376.96778 -376.96778 623.09932 518.40119 -16.653205 1367.55 -376.96778 0 846600 -377.00866 -377.00866 15.934944 -55.887459 18.680804 85.011486 -377.00866 0 846700 -377.00972 -377.00972 9.3147651 15.382707 7.4354634 5.1261252 -377.00972 0 846800 -377.00988 -377.00988 1.4534888 -0.96829451 2.6583181 2.6704427 -377.00988 0 846900 -377.00988 -377.00988 2.8462563 1.3595566 2.4800069 4.6992053 -377.00988 0 847000 -377.00988 -377.00988 0.15643273 -0.161096 0.26049825 0.36989596 -377.00988 0 847100 -377.00988 -377.00988 0.12962353 0.085335798 0.06239396 0.24114083 -377.00988 0 847200 -377.00988 -377.00988 0.0043857571 0.015466197 -0.0011660495 -0.0011428765 -377.00988 0 847300 -377.00988 -377.00988 -0.00011974139 0.00020785722 -0.00021570808 -0.00035137331 -377.00988 0 847400 -377.00988 -377.00988 1.0694428e-06 1.0671603e-06 8.215358e-07 1.3196323e-06 -377.00988 0 847500 -377.00988 -377.00988 6.0403263e-09 -3.7182266e-09 1.4206263e-08 7.6329425e-09 -377.00988 0 847508 -377.00988 -377.00988 1.0304173e-09 1.1687556e-09 1.9534701e-09 -3.0973661e-11 -377.00988 0 Loop time of 1.15878 on 1 procs for 970 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 = -376.967781396 -377.009878711 -377.009878711 Force two-norm initial, final = 2.02099 3.94552e-12 Force max component initial, final = 1.76227 2.52139e-12 Final line search alpha, max atom move = 1 2.52139e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022003 | 0.022003 | 0.022003 | 0.0 | 1.90 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.10 Other | | 0.08064 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847508 -377.05566 -377.05566 606.97467 690.71137 44.040589 1086.1721 -377.05566 0 847600 -377.10195 -377.10195 30.337917 14.088979 58.573052 18.35172 -377.10195 0 847700 -377.10228 -377.10228 2.7701103 -6.9656463 28.907039 -13.631062 -377.10228 0 847800 -377.10228 -377.10228 0.48414651 -0.32432066 1.7509238 0.025836432 -377.10228 0 847900 -377.10228 -377.10228 -0.10919202 -0.07186371 -0.11953939 -0.13617297 -377.10228 0 848000 -377.10228 -377.10228 -0.00077592737 -0.00027012438 -0.0013543765 -0.00070328121 -377.10228 0 848100 -377.10228 -377.10228 -6.8039862e-05 -0.00010107555 -1.907277e-05 -8.397127e-05 -377.10228 0 848200 -377.10228 -377.10228 -6.428973e-08 -9.3188264e-08 -2.3575419e-07 1.3607326e-07 -377.10228 0 848254 -377.10228 -377.10228 -1.5355122e-08 -9.3744499e-08 1.3035303e-08 3.4643829e-08 -377.10228 0 Loop time of 0.892351 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.055661838 -377.102284141 -377.102284141 Force two-norm initial, final = 1.80424 1.44005e-10 Force max component initial, final = 1.40158 1.21022e-10 Final line search alpha, max atom move = 1 1.21022e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80862 | 0.80862 | 0.80862 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016609 | 0.016609 | 0.016609 | 0.0 | 1.86 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.10 Other | | 0.06604 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17636 Ave neighs/atom = 152.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848254 -377.06053 -377.06053 933.36596 1363.6581 155.19463 1281.2451 -377.06053 0 848300 -377.11978 -377.11978 -227.42814 -374.47159 -91.781889 -216.03093 -377.11978 0 848400 -377.12055 -377.12055 1.3527928 2.4799089 2.2466629 -0.66819338 -377.12055 0 848500 -377.12056 -377.12056 -0.35564211 -0.14568434 -0.37940438 -0.54183761 -377.12056 0 848600 -377.12056 -377.12056 -0.042812788 -0.073662202 -0.016223675 -0.038552487 -377.12056 0 848697 -377.12056 -377.12056 -8.0870847e-05 -0.0008327288 0.001095091 -0.00050497477 -377.12056 0 Loop time of 0.523397 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.060526636 -377.120564811 -377.120564811 Force two-norm initial, final = 2.52305 4.25309e-06 Force max component initial, final = 1.76274 1.64085e-06 Final line search alpha, max atom move = 1 1.64085e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47224 | 0.47224 | 0.47224 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013243 | 0.013243 | 0.013243 | 0.0 | 2.53 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.10 Other | | 0.03731 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2705 ave 2705 max 2705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848697 -376.93376 -376.93376 645.88291 1237.9051 3.3255853 696.41806 -376.93376 0 848700 -376.94005 -376.94005 1237.5349 887.91696 1131.0779 1693.6097 -376.94005 0 848800 -377.03103 -377.03103 -32.833583 -0.24637774 -44.774367 -53.480003 -377.03103 0 848900 -377.03129 -377.03129 -10.143463 -10.500814 -2.2510091 -17.678566 -377.03129 0 849000 -377.03138 -377.03138 0.052378196 0.19292169 -0.2066814 0.1708943 -377.03138 0 849100 -377.03138 -377.03138 0.017583957 -0.0012742776 -0.030151402 0.084177551 -377.03138 0 849200 -377.03138 -377.03138 3.8115583e-05 0.0001356862 -0.00046292363 0.00044158419 -377.03138 0 849300 -377.03138 -377.03138 -8.7084547e-07 -9.8642955e-07 1.1372418e-06 -2.7633487e-06 -377.03138 0 849400 -377.03138 -377.03138 4.0542184e-09 1.9244592e-08 3.2668429e-08 -3.9750366e-08 -377.03138 0 849500 -377.03138 -377.03138 8.6253935e-10 5.2167852e-09 4.7836007e-09 -7.4127678e-09 -377.03138 0 849600 -377.03138 -377.03138 5.5675294e-09 3.8437879e-09 8.4127486e-09 4.4460518e-09 -377.03138 0 849673 -377.03138 -377.03138 -1.6744706e-09 -2.1380182e-09 3.7879844e-10 -3.2641921e-09 -377.03138 0 Loop time of 1.13657 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.933764106 -377.031377952 -377.031377952 Force two-norm initial, final = 2.01606 5.3673e-12 Force max component initial, final = 1.60352 4.23698e-12 Final line search alpha, max atom move = 1 4.23698e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0242 | 1.0242 | 1.0242 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 1.92 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.10 Other | | 0.08924 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17652 ave 17652 max 17652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17652 Ave neighs/atom = 152.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849673 -376.71017 -376.71017 462.05126 867.66065 36.279405 482.21374 -376.71017 0 849700 -376.82547 -376.82547 -330.04359 12.43728 -558.84822 -443.71983 -376.82547 0 849800 -376.83701 -376.83701 4.9883745 -19.173327 0.624095 33.514356 -376.83701 0 849900 -377.16237 -377.16237 -50.328731 24.342149 -74.749647 -100.5787 -377.16237 0 850000 -377.18691 -377.18691 -3.0904492 9.443999 38.168628 -56.883975 -377.18691 0 850100 -377.18771 -377.18771 -16.923776 -26.443142 -13.77963 -10.548557 -377.18771 0 850200 -377.18776 -377.18776 1.8105332 0.28123629 5.7437272 -0.59336383 -377.18776 0 850300 -377.18776 -377.18776 0.049771781 -0.21017159 0.15168947 0.20779746 -377.18776 0 850400 -377.18776 -377.18776 0.0077013621 -0.027683003 -0.026283818 0.077070907 -377.18776 0 850500 -377.18776 -377.18776 -0.00076287801 0.0036238227 0.0038263356 -0.0097387924 -377.18776 0 850600 -377.18776 -377.18776 -0.00019019554 -0.00031781591 -0.0006928908 0.00044012011 -377.18776 0 850647 -377.18776 -377.18776 1.2964345e-05 7.7272163e-05 3.5115544e-05 -7.3494673e-05 -377.18776 0 Loop time of 1.2077 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.710168875 -377.18776342 -377.18776342 Force two-norm initial, final = 1.62432 1.47409e-07 Force max component initial, final = 1.12561 9.98846e-08 Final line search alpha, max atom move = 1 9.98846e-08 Iterations, force evaluations = 974 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0512 | 1.0512 | 1.0512 | 0.0 | 87.04 Neigh | 0.036986 | 0.036986 | 0.036986 | 0.0 | 3.06 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 1.99 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.10 Other | | 0.09402 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850647 -376.74917 -376.74917 739.1107 686.81908 289.19112 1241.3219 -376.74917 0 850700 -377.00311 -377.00311 -121.85316 -159.26364 72.729951 -279.02578 -377.00311 0 850800 -377.02746 -377.02746 4.5453928 44.522905 38.030825 -68.917552 -377.02746 0 850900 -377.02925 -377.02925 7.7511903 -8.7031662 11.966159 19.990578 -377.02925 0 851000 -377.02926 -377.02926 0.2250145 0.75695652 1.5158506 -1.5977637 -377.02926 0 851100 -377.02926 -377.02926 0.0040497124 0.034378329 -0.015353775 -0.0068754172 -377.02926 0 851127 -377.02926 -377.02926 -0.016755652 -0.012276563 -0.0061395718 -0.031850821 -377.02926 0 Loop time of 0.600583 on 1 procs for 480 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 = -376.749171091 -377.029263906 -377.029263906 Force two-norm initial, final = 2.29151 4.65612e-05 Force max component initial, final = 1.60287 4.11327e-05 Final line search alpha, max atom move = 1 4.11327e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52075 | 0.52075 | 0.52075 | 0.0 | 86.71 Neigh | 0.025778 | 0.025778 | 0.025778 | 0.0 | 4.29 Comm | 0.012368 | 0.012368 | 0.012368 | 0.0 | 2.06 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.10 Other | | 0.04098 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2722 ave 2722 max 2722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851127 -376.55988 -376.55988 685.62696 -42.52462 229.10917 1870.2963 -376.55988 0 851200 -376.77863 -376.77863 10.001615 93.941165 -62.942344 -0.99397704 -376.77863 0 851300 -376.77898 -376.77898 1.457266 1.443548 1.709697 1.2185528 -376.77898 0 851400 -376.77898 -376.77898 -0.80659385 -0.206552 -1.6857238 -0.52750576 -376.77898 0 851500 -376.77898 -376.77898 0.058615557 0.16699707 0.01427553 -0.0054259289 -376.77898 0 851600 -376.77898 -376.77898 -0.00072811715 0.00034797282 -0.0068092516 0.0042769273 -376.77898 0 851606 -376.77898 -376.77898 0.0088234626 -0.0057936868 -0.017772794 0.050036869 -376.77898 0 Loop time of 0.574225 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.559879867 -376.778984227 -376.778984227 Force two-norm initial, final = 2.90009 7.06587e-05 Force max component initial, final = 2.41304 6.44766e-05 Final line search alpha, max atom move = 1 6.44766e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52139 | 0.52139 | 0.52139 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01098 | 0.01098 | 0.01098 | 0.0 | 1.91 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.18 Other | | 0.04069 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851606 -376.22788 -376.22788 1178.6573 -288.28535 542.44867 3281.8085 -376.22788 0 851700 -376.43063 -376.43063 14.487375 -7.1786729 31.341033 19.299766 -376.43063 0 851800 -376.43105 -376.43105 -13.221668 -34.243814 13.137542 -18.558732 -376.43105 0 851900 -376.43107 -376.43107 -1.9781482 -1.0359656 -3.3422356 -1.5562435 -376.43107 0 852000 -376.43107 -376.43107 -0.068633952 0.1719025 0.0738568 -0.45166116 -376.43107 0 852100 -376.43107 -376.43107 -0.13477552 -0.14693281 -0.064024718 -0.19336904 -376.43107 0 852200 -376.43107 -376.43107 0.07377598 0.032792166 0.11946655 0.069069226 -376.43107 0 852300 -376.43107 -376.43107 0.028703936 0.012655673 0.037510204 0.035945931 -376.43107 0 852400 -376.43107 -376.43107 -3.5086634e-06 3.430045e-05 1.5582678e-05 -6.0409118e-05 -376.43107 0 852497 -376.43107 -376.43107 -1.7892852e-07 -2.2628805e-07 -1.6569306e-07 -1.4480446e-07 -376.43107 0 Loop time of 1.0237 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.227878165 -376.431067779 -376.431067779 Force two-norm initial, final = 4.62494 4.1983e-10 Force max component initial, final = 4.23873 2.93185e-10 Final line search alpha, max atom move = 1 2.93185e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92997 | 0.92997 | 0.92997 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020147 | 0.020147 | 0.020147 | 0.0 | 1.97 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.10 Other | | 0.0724 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2700 ave 2700 max 2700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852497 -375.86704 -375.86704 1656.2425 241.20813 921.8625 3805.6567 -375.86704 0 852500 -375.89727 -375.89727 1509.0583 2739.2599 195.89898 1592.0161 -375.89727 0 852600 -376.14948 -376.14948 -404.78517 -906.32404 -67.094226 -240.93725 -376.14948 0 852700 -376.16061 -376.16061 -28.299422 -15.40259 -36.334849 -33.160826 -376.16061 0 852800 -376.16072 -376.16072 2.5915312 0.047775643 5.3421572 2.3846608 -376.16072 0 852900 -376.16073 -376.16073 0.079703492 -0.050680689 0.33135827 -0.041567102 -376.16073 0 853000 -376.16073 -376.16073 -0.026516486 -0.050921101 -0.095424348 0.066795991 -376.16073 0 853092 -376.16073 -376.16073 0.00069807844 0.0024613953 0.0029251535 -0.0032923134 -376.16073 0 Loop time of 0.719401 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.867035345 -376.160726321 -376.160726321 Force two-norm initial, final = 5.33704 8.12263e-06 Force max component initial, final = 4.92453 4.27029e-06 Final line search alpha, max atom move = 1 4.27029e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62529 | 0.62529 | 0.62529 | 0.0 | 86.92 Neigh | 0.021055 | 0.021055 | 0.021055 | 0.0 | 2.93 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 2.06 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.10 Other | | 0.05738 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17634 ave 17634 max 17634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17634 Ave neighs/atom = 152.017 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853092 -375.87748 -375.87748 853.44125 -114.37471 498.92876 2175.7697 -375.87748 0 853100 -375.97927 -375.97927 369.24866 517.06992 369.81493 220.86113 -375.97927 0 853200 -376.00388 -376.00388 -84.302621 -137.64678 -116.42762 1.1665359 -376.00388 0 853300 -376.00406 -376.00406 -12.183823 -33.370811 -15.13126 11.9506 -376.00406 0 853400 -376.00407 -376.00407 0.85638775 0.29447498 -0.060757004 2.3354453 -376.00407 0 853500 -376.00407 -376.00407 -0.036441863 -0.056135945 -0.05613148 0.002941837 -376.00407 0 853600 -376.00407 -376.00407 -0.0032278887 -0.00094680137 -0.0031128885 -0.0056239761 -376.00407 0 853700 -376.00407 -376.00407 -1.1967761e-05 -2.3421253e-05 9.7334916e-06 -2.2215521e-05 -376.00407 0 853800 -376.00407 -376.00407 -9.570124e-08 -4.2824825e-08 -1.2747375e-07 -1.1680515e-07 -376.00407 0 Loop time of 0.82904 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.877480476 -376.004069507 -376.004069507 Force two-norm initial, final = 3.23207 2.41736e-10 Force max component initial, final = 2.82458 1.65652e-10 Final line search alpha, max atom move = 1 1.65652e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75292 | 0.75292 | 0.75292 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015981 | 0.015981 | 0.015981 | 0.0 | 1.93 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.10 Other | | 0.05916 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2722 ave 2722 max 2722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853800 -375.7912 -375.7912 949.50898 412.12823 705.11717 1731.2815 -375.7912 0 853900 -375.89609 -375.89609 -20.501088 -19.780578 -6.5626083 -35.160078 -375.89609 0 854000 -375.89611 -375.89611 0.29133168 0.21906741 0.36498233 0.2899453 -375.89611 0 854100 -375.89611 -375.89611 -0.0025045182 0.0083817828 -0.020756135 0.0048607975 -375.89611 0 854200 -375.89611 -375.89611 -0.0022342234 -0.0020229483 -0.00063843826 -0.0040412836 -375.89611 0 854300 -375.89611 -375.89611 -4.7128149e-06 -3.3674397e-06 -6.6527553e-06 -4.1182497e-06 -375.89611 0 854358 -375.89611 -375.89611 5.0006157e-09 1.2579979e-09 8.9279717e-09 4.8158774e-09 -375.89611 0 Loop time of 0.656749 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.791201558 -375.896112364 -375.896112364 Force two-norm initial, final = 2.78605 1.49347e-11 Force max component initial, final = 2.24972 1.16191e-11 Final line search alpha, max atom move = 1 1.16191e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59575 | 0.59575 | 0.59575 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012911 | 0.012911 | 0.012911 | 0.0 | 1.97 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.10 Other | | 0.04735 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854358 -375.68246 -375.68246 1010.2116 1197.5888 722.98619 1110.0599 -375.68246 0 854400 -375.79439 -375.79439 -191.31544 -325.59356 -201.65278 -46.699969 -375.79439 0 854500 -375.79581 -375.79581 5.4193612 12.678455 10.826922 -7.2472939 -375.79581 0 854600 -375.79581 -375.79581 -0.43805844 -0.48023694 -0.37046512 -0.46347328 -375.79581 0 854700 -375.79581 -375.79581 0.012288003 0.0097054937 0.0021775413 0.024980974 -375.79581 0 854800 -375.79581 -375.79581 -0.00012336964 -0.00015278265 -9.703786e-05 -0.00012028841 -375.79581 0 854900 -375.79581 -375.79581 3.5682906e-10 -3.9575347e-09 -4.5707568e-09 9.5987786e-09 -375.79581 0 854949 -375.79581 -375.79581 5.195397e-09 8.0242238e-09 2.7193247e-09 4.8426424e-09 -375.79581 0 Loop time of 0.69167 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 = -375.682455357 -375.795812934 -375.795812934 Force two-norm initial, final = 2.56267 1.28591e-11 Force max component initial, final = 1.55883 1.04271e-11 Final line search alpha, max atom move = 1 1.04271e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6288 | 0.6288 | 0.6288 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013571 | 0.013571 | 0.013571 | 0.0 | 1.96 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.10 Other | | 0.04846 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17516 ave 17516 max 17516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17516 Ave neighs/atom = 151 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854949 -375.50885 -375.50885 852.13071 1829.3643 379.46457 347.56328 -375.50885 0 855000 -375.64177 -375.64177 62.14718 34.688881 48.975079 102.77758 -375.64177 0 855100 -375.64431 -375.64431 -53.183687 -40.880358 -90.070096 -28.600609 -375.64431 0 855200 -375.64438 -375.64438 0.098326475 0.39989744 -0.20891192 0.1039939 -375.64438 0 855300 -375.64438 -375.64438 0.029826903 -0.037558519 0.032138084 0.094901143 -375.64438 0 855400 -375.64438 -375.64438 8.053154e-05 0.0002597146 -0.00042447826 0.00040635828 -375.64438 0 855500 -375.64438 -375.64438 1.2596297e-07 9.0561063e-07 2.5356942e-08 -5.5307865e-07 -375.64438 0 855600 -375.64438 -375.64438 3.1050039e-09 2.4531189e-09 2.9645354e-09 3.8973573e-09 -375.64438 0 855619 -375.64438 -375.64438 -5.5400511e-09 -7.5618389e-09 -2.2111824e-09 -6.8471319e-09 -375.64438 0 Loop time of 0.785829 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.508846538 -375.644379832 -375.644379832 Force two-norm initial, final = 2.6682 1.43745e-11 Force max component initial, final = 2.38538 9.83368e-12 Final line search alpha, max atom move = 1 9.83368e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71104 | 0.71104 | 0.71104 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017131 | 0.017131 | 0.017131 | 0.0 | 2.18 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.11 Other | | 0.05665 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855619 -375.28527 -375.28527 924.85253 2146.5839 335.95726 292.01646 -375.28527 0 855700 -375.47782 -375.47782 87.906203 -13.685527 222.633 54.771134 -375.47782 0 855800 -375.48086 -375.48086 8.3825243 18.158113 -14.923797 21.913257 -375.48086 0 855900 -375.48096 -375.48096 0.33218798 0.71456923 0.14393858 0.13805614 -375.48096 0 856000 -375.48096 -375.48096 0.059589472 0.17574482 -0.20196249 0.20498608 -375.48096 0 856100 -375.48096 -375.48096 0.0040184647 0.01523294 -0.01895422 0.015776675 -375.48096 0 856200 -375.48096 -375.48096 0.0012451077 0.00092296878 0.00073436219 0.0020779922 -375.48096 0 856300 -375.48096 -375.48096 3.9669397e-06 -2.3748075e-05 4.8633144e-05 -1.298425e-05 -375.48096 0 856343 -375.48096 -375.48096 -1.5432805e-07 -1.9929503e-08 -8.5224845e-07 4.091938e-07 -375.48096 0 Loop time of 0.841197 on 1 procs for 724 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 = -375.285265345 -375.480958653 -375.480958653 Force two-norm initial, final = 3.09783 9.24746e-09 Force max component initial, final = 2.80123 3.04953e-09 Final line search alpha, max atom move = 1 3.04953e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75859 | 0.75859 | 0.75859 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015894 | 0.015894 | 0.015894 | 0.0 | 1.89 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.10 Other | | 0.06571 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17580 ave 17580 max 17580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17580 Ave neighs/atom = 151.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856343 -375.15459 -375.15459 619.58776 1541.4611 49.775788 267.52639 -375.15459 0 856400 -375.38701 -375.38701 20.427295 -37.690506 42.352555 56.619837 -375.38701 0 856500 -375.38977 -375.38977 -1.2450297 -7.2000861 4.2374996 -0.77250256 -375.38977 0 856600 -375.39006 -375.39006 0.82027151 1.6012257 -2.4641112 3.3237 -375.39006 0 856700 -375.39007 -375.39007 -0.1223231 -0.24277346 0.30079342 -0.42498926 -375.39007 0 856800 -375.39007 -375.39007 0.0017287912 -0.0020633289 0.0034291571 0.0038205454 -375.39007 0 856888 -375.39007 -375.39007 0.00016857335 0.00033107652 0.00042606 -0.00025141648 -375.39007 0 Loop time of 0.63842 on 1 procs for 545 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 = -375.154593093 -375.390074605 -375.390074605 Force two-norm initial, final = 2.56546 7.95484e-07 Force max component initial, final = 2.01192 5.56233e-07 Final line search alpha, max atom move = 1 5.56233e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57887 | 0.57887 | 0.57887 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012933 | 0.012933 | 0.012933 | 0.0 | 2.03 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.14 Other | | 0.04564 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856888 -375.11571 -375.11571 -31.744046 33.765686 -195.89655 66.89873 -375.11571 0 856900 -375.2785 -375.2785 1113.4985 645.50824 1366.4581 1328.529 -375.2785 0 857000 -375.31466 -375.31466 -16.126898 19.082395 14.421989 -81.885078 -375.31466 0 857100 -375.31558 -375.31558 23.849104 14.515474 25.106174 31.925662 -375.31558 0 857200 -375.31569 -375.31569 0.6666434 1.1414997 0.34758651 0.51084403 -375.31569 0 857300 -375.31569 -375.31569 -0.52890669 -0.20934021 -1.1183483 -0.25903152 -375.31569 0 857400 -375.31569 -375.31569 -0.080596264 0.013366643 -0.22314732 -0.032008117 -375.31569 0 857500 -375.31569 -375.31569 -0.038395655 -0.028453666 -0.034100309 -0.052632989 -375.31569 0 857600 -375.31569 -375.31569 -0.046985787 -0.049188668 -0.053704348 -0.038064345 -375.31569 0 857700 -375.31569 -375.31569 0.0023275853 0.0044366606 0.002819667 -0.00027357167 -375.31569 0 857776 -375.31569 -375.31569 4.47406e-06 -2.0249978e-05 -2.3324249e-05 5.6996407e-05 -375.31569 0 Loop time of 1.04664 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.115711282 -375.315687137 -375.315687137 Force two-norm initial, final = 1.7318 8.50959e-08 Force max component initial, final = 1.10007 7.4211e-08 Final line search alpha, max atom move = 1 7.4211e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94264 | 0.94264 | 0.94264 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019907 | 0.019907 | 0.019907 | 0.0 | 1.90 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.10 Other | | 0.08284 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17512 ave 17512 max 17512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17512 Ave neighs/atom = 150.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857776 -375.11603 -375.11603 -177.03061 -195.12527 -130.94357 -205.02301 -375.11603 0 857800 -375.2769 -375.2769 187.25364 -44.156805 393.08714 212.83058 -375.2769 0 857900 -375.28856 -375.28856 11.71595 11.32425 16.979611 6.8439883 -375.28856 0 858000 -375.29013 -375.29013 -7.9950402 -12.763888 -6.0102708 -5.2109618 -375.29013 0 858100 -375.29017 -375.29017 0.16821391 0.39356666 0.16721264 -0.05613757 -375.29017 0 858200 -375.29017 -375.29017 -0.029819855 0.046058819 -0.036356676 -0.099161708 -375.29017 0 858255 -375.29017 -375.29017 0.00064546367 0.010574975 0.0070592635 -0.015697848 -375.29017 0 Loop time of 0.561215 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.116031083 -375.290170246 -375.290170246 Force two-norm initial, final = 1.7999 2.87685e-05 Force max component initial, final = 1.12796 2.04476e-05 Final line search alpha, max atom move = 1 2.04476e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5112 | 0.5112 | 0.5112 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010552 | 0.010552 | 0.010552 | 0.0 | 1.88 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.11 Other | | 0.03877 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2687 ave 2687 max 2687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17478 ave 17478 max 17478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17478 Ave neighs/atom = 150.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858255 -375.10045 -375.10045 225.65262 294.70668 -254.18883 636.44 -375.10045 0 858300 -375.24122 -375.24122 148.98997 129.37599 185.09714 132.4968 -375.24122 0 858400 -375.24451 -375.24451 -24.373009 -26.092548 -38.841019 -8.1854586 -375.24451 0 858500 -375.24472 -375.24472 -0.23388856 1.8152701 -4.7885636 2.2716278 -375.24472 0 858600 -375.24473 -375.24473 -0.16504155 0.049454712 0.39084969 -0.93542904 -375.24473 0 858700 -375.24473 -375.24473 0.0001563535 0.0011627972 -0.0009776811 0.00028394435 -375.24473 0 858720 -375.24473 -375.24473 0.0041805909 0.0078526664 -0.0080345742 0.012723681 -375.24473 0 Loop time of 0.53854 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.100451504 -375.244725356 -375.244725356 Force two-norm initial, final = 1.8828 2.27233e-05 Force max component initial, final = 0.964536 1.65815e-05 Final line search alpha, max atom move = 1 1.65815e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48801 | 0.48801 | 0.48801 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010508 | 0.010508 | 0.010508 | 0.0 | 1.95 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.10 Other | | 0.03935 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17504 ave 17504 max 17504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17504 Ave neighs/atom = 150.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858720 -375.0278 -375.0278 266.2849 328.86835 -425.9069 895.89326 -375.0278 0 858800 -375.18345 -375.18345 -47.253729 -117.46999 -51.490778 27.199582 -375.18345 0 858900 -375.18558 -375.18558 -7.9015465 -17.938697 9.2513094 -15.017252 -375.18558 0 859000 -375.18568 -375.18568 5.8045574 4.3580607 2.2781731 10.777438 -375.18568 0 859100 -375.18568 -375.18568 0.11518328 0.16556042 0.087462787 0.092526623 -375.18568 0 859200 -375.18568 -375.18568 0.0019897741 0.0007939265 0.0025579343 0.0026174615 -375.18568 0 859291 -375.18568 -375.18568 -5.5689766e-06 -7.7401604e-06 -1.7696268e-05 8.7294986e-06 -375.18568 0 Loop time of 0.661233 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.027804949 -375.185684078 -375.185684078 Force two-norm initial, final = 2.0899 2.81988e-08 Force max component initial, final = 1.17168 2.31652e-08 Final line search alpha, max atom move = 1 2.31652e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59788 | 0.59788 | 0.59788 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013473 | 0.013473 | 0.013473 | 0.0 | 2.04 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.10 Other | | 0.04912 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17488 ave 17488 max 17488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17488 Ave neighs/atom = 150.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859291 -374.98485 -374.98485 104.82891 40.146409 -523.27065 797.61098 -374.98485 0 859300 -375.09245 -375.09245 1140.4583 1078.2601 154.88949 2188.2254 -375.09245 0 859400 -375.40429 -375.40429 747.33065 1282.7683 1050.876 -91.652408 -375.40429 0 859500 -375.52537 -375.52537 -41.126406 -48.551422 -95.774597 20.946802 -375.52537 0 859600 -375.5354 -375.5354 32.16354 79.012364 4.2827485 13.195507 -375.5354 0 859700 -375.5371 -375.5371 -2.6788963 61.306097 -64.93416 -4.4086257 -375.5371 0 859800 -375.5372 -375.5372 0.24798857 2.9426964 -0.75159333 -1.4471373 -375.5372 0 859900 -375.5372 -375.5372 0.3592722 0.41871781 0.92170668 -0.26260788 -375.5372 0 860000 -375.5372 -375.5372 -0.058949446 -0.63206133 -0.39492729 0.85014028 -375.5372 0 860100 -375.5372 -375.5372 -0.044731541 0.037526097 -0.046784249 -0.12493647 -375.5372 0 860200 -375.5372 -375.5372 0.0087489542 0.038876542 0.039380968 -0.052010647 -375.5372 0 860300 -375.5372 -375.5372 0.050521505 0.032326103 0.1037757 0.015462716 -375.5372 0 860400 -375.5372 -375.5372 -0.00030529894 -0.00074435545 -0.00016306996 -8.4714013e-06 -375.5372 0 860406 -375.5372 -375.5372 -0.0046489588 -0.00040300377 -0.0067783808 -0.0067654917 -375.5372 0 Loop time of 1.39603 on 1 procs for 1115 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.984850503 -375.537201351 -375.537201351 Force two-norm initial, final = 1.8779 1.2645e-05 Force max component initial, final = 1.04433 8.91019e-06 Final line search alpha, max atom move = 1 8.91019e-06 Iterations, force evaluations = 1115 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2201 | 1.2201 | 1.2201 | 0.0 | 87.40 Neigh | 0.0549 | 0.0549 | 0.0549 | 0.0 | 3.93 Comm | 0.027945 | 0.027945 | 0.027945 | 0.0 | 2.00 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.10 Other | | 0.09149 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2687 ave 2687 max 2687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17790 ave 17790 max 17790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17790 Ave neighs/atom = 153.362 Neighbor list builds = 84 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860406 -375.60197 -375.60197 56.764118 766.0975 -386.10978 -209.69537 -375.60197 0 860500 -375.7941 -375.7941 14.063127 -43.028556 45.598623 39.619314 -375.7941 0 860600 -375.79532 -375.79532 -16.443224 6.6239298 -0.012789465 -55.940814 -375.79532 0 860700 -375.7954 -375.7954 -1.5304123 0.7548022 -3.4052959 -1.9407432 -375.7954 0 860800 -375.7954 -375.7954 -0.01012304 -0.40817144 0.31418401 0.063618308 -375.7954 0 860900 -375.7954 -375.7954 0.0097510793 0.072131383 -0.037421483 -0.005456662 -375.7954 0 861000 -375.7954 -375.7954 0.0005533892 -0.002469118 0.019978187 -0.015848901 -375.7954 0 861100 -375.7954 -375.7954 0.0081882006 0.0094299228 0.0067479096 0.0083867693 -375.7954 0 861189 -375.7954 -375.7954 8.81058e-07 -1.2834934e-05 4.3178643e-05 -2.7700536e-05 -375.7954 0 Loop time of 0.927709 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.601973401 -375.795402793 -375.795402793 Force two-norm initial, final = 1.96361 8.08758e-08 Force max component initial, final = 0.992265 5.59144e-08 Final line search alpha, max atom move = 1 5.59144e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84115 | 0.84115 | 0.84115 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017278 | 0.017278 | 0.017278 | 0.0 | 1.86 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.10 Other | | 0.06824 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861189 -375.83376 -375.83376 262.58622 555.20475 -191.72656 424.28046 -375.83376 0 861200 -376.01215 -376.01215 -488.55377 -485.55866 -560.53027 -419.57237 -376.01215 0 861300 -376.05486 -376.05486 55.305636 37.364015 86.334215 42.218677 -376.05486 0 861400 -376.0579 -376.0579 -14.023017 -2.9167875 -16.242402 -22.909862 -376.0579 0 861500 -376.05794 -376.05794 0.051623053 -1.55732 -1.6571085 3.3692977 -376.05794 0 861600 -376.05795 -376.05795 0.21796277 0.093665711 0.35492095 0.20530166 -376.05795 0 861700 -376.05795 -376.05795 0.0082175531 0.0010691376 0.060686473 -0.037102951 -376.05795 0 861800 -376.05795 -376.05795 0.00056827068 -0.00050336383 0.0010893514 0.0011188244 -376.05795 0 861900 -376.05795 -376.05795 0.0010689738 0.001105646 0.0012090203 0.00089225513 -376.05795 0 862000 -376.05795 -376.05795 -8.211602e-08 -1.3256389e-07 3.2580924e-08 -1.463651e-07 -376.05795 0 862043 -376.05795 -376.05795 -5.3624154e-09 -4.5623282e-09 -1.142291e-08 -1.0200771e-10 -376.05795 0 Loop time of 1.03826 on 1 procs for 854 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 = -375.833756303 -376.057946403 -376.057946403 Force two-norm initial, final = 1.87819 1.88611e-11 Force max component initial, final = 0.718218 1.47869e-11 Final line search alpha, max atom move = 1 1.47869e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91281 | 0.91281 | 0.91281 | 0.0 | 87.92 Neigh | 0.033008 | 0.033008 | 0.033008 | 0.0 | 3.18 Comm | 0.020793 | 0.020793 | 0.020793 | 0.0 | 2.00 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.10 Other | | 0.07044 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2681 ave 2681 max 2681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17594 ave 17594 max 17594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17594 Ave neighs/atom = 151.672 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862043 -376.14497 -376.14497 10.292275 -476.7178 -55.894343 563.48897 -376.14497 0 862100 -376.32607 -376.32607 -149.9914 -225.72464 -111.72803 -112.52153 -376.32607 0 862200 -376.32968 -376.32968 -33.081598 -28.269587 -80.276248 9.3010409 -376.32968 0 862300 -376.32991 -376.32991 9.311833 15.381269 9.0558793 3.4983506 -376.32991 0 862400 -376.32994 -376.32994 0.047966092 0.0022286848 0.45794821 -0.31627862 -376.32994 0 862500 -376.32994 -376.32994 0.31304656 0.54621002 0.40407039 -0.011140711 -376.32994 0 862600 -376.32994 -376.32994 0.079419067 0.063875303 0.11457855 0.059803347 -376.32994 0 862700 -376.32994 -376.32994 0.086923172 -0.030767422 0.09877371 0.19276323 -376.32994 0 862800 -376.32994 -376.32994 -0.00097914717 -0.0007394159 -0.0026505501 0.00045252445 -376.32994 0 862900 -376.32994 -376.32994 5.5515868e-07 1.4576941e-06 -1.6323807e-07 3.7102004e-07 -376.32994 0 863000 -376.32994 -376.32994 2.4849451e-09 -1.4498245e-09 2.9530584e-09 5.9516016e-09 -376.32994 0 863034 -376.32994 -376.32994 -5.3092514e-09 -4.6791422e-09 -7.5441944e-09 -3.7044176e-09 -376.32994 0 Loop time of 1.17568 on 1 procs for 991 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 = -376.14496926 -376.329940082 -376.329940082 Force two-norm initial, final = 1.69191 1.26041e-11 Force max component initial, final = 0.728583 9.75545e-12 Final line search alpha, max atom move = 1 9.75545e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0612 | 1.0612 | 1.0612 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021961 | 0.021961 | 0.021961 | 0.0 | 1.87 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.11 Other | | 0.09106 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17660 ave 17660 max 17660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17660 Ave neighs/atom = 152.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863034 -376.37185 -376.37185 -178.39637 -1301.9649 -52.609869 819.38571 -376.37185 0 863100 -376.51076 -376.51076 27.421933 31.636033 -8.8253826 59.455149 -376.51076 0 863200 -376.51557 -376.51557 -6.0349462 -36.894213 10.116185 8.6731897 -376.51557 0 863300 -376.51571 -376.51571 5.4674665 10.68705 8.9130435 -3.1976943 -376.51571 0 863400 -376.51572 -376.51572 2.5606682 3.5877138 2.556771 1.5375199 -376.51572 0 863500 -376.51572 -376.51572 0.10783608 0.028207689 0.16196961 0.13333095 -376.51572 0 863600 -376.51572 -376.51572 -2.4410268e-05 -2.3112098e-05 -2.4121371e-05 -2.5997334e-05 -376.51572 0 863700 -376.51572 -376.51572 3.8987543e-07 6.7871777e-07 -1.2311577e-06 1.7220662e-06 -376.51572 0 863800 -376.51572 -376.51572 -3.5520274e-09 3.09043e-08 -1.8074918e-08 -2.3485465e-08 -376.51572 0 863872 -376.51572 -376.51572 7.0530161e-11 -5.5455906e-10 8.1783577e-10 -5.1686225e-11 -376.51572 0 Loop time of 0.982068 on 1 procs for 838 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 = -376.3718517 -376.515719434 -376.515719434 Force two-norm initial, final = 2.27312 4.30945e-12 Force max component initial, final = 1.68271 1.72702e-12 Final line search alpha, max atom move = 1 1.72702e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8925 | 0.8925 | 0.8925 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 1.92 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.10 Other | | 0.06953 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2687 ave 2687 max 2687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863872 -376.4898 -376.4898 -281.63058 -1320.9816 -56.035706 532.12554 -376.4898 0 863900 -376.56589 -376.56589 -396.35651 -570.83063 -418.83492 -199.40397 -376.56589 0 864000 -376.57126 -376.57126 7.1436012 5.5213485 17.945325 -2.0358701 -376.57126 0 864100 -376.57201 -376.57201 12.814497 4.1313396 25.247883 9.0642681 -376.57201 0 864200 -376.57212 -376.57212 -0.5485531 -0.66214612 -0.90512605 -0.078387141 -376.57212 0 864300 -376.57213 -376.57213 -0.58108462 0.38516635 -0.49079259 -1.6376276 -376.57213 0 864400 -376.57213 -376.57213 -0.12604731 -0.066635688 -0.1849305 -0.12657573 -376.57213 0 864500 -376.57213 -376.57213 -0.033348252 -0.010358664 -0.025687405 -0.063998687 -376.57213 0 864600 -376.57213 -376.57213 0.00070667311 0.0012081889 -0.0087694217 0.0096812521 -376.57213 0 864700 -376.57213 -376.57213 6.4275399e-06 5.4359134e-06 8.0140008e-06 5.8327056e-06 -376.57213 0 864800 -376.57213 -376.57213 -2.4080135e-08 -9.2950127e-09 -3.7275761e-08 -2.566963e-08 -376.57213 0 864832 -376.57213 -376.57213 5.3711326e-09 3.483274e-09 -2.7609516e-09 1.5391076e-08 -376.57213 0 Loop time of 1.13068 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.489799809 -376.572128068 -376.572128068 Force two-norm initial, final = 2.01119 2.18455e-11 Force max component initial, final = 1.70816 1.98438e-11 Final line search alpha, max atom move = 1 1.98438e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0266 | 1.0266 | 1.0266 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 1.91 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.10 Other | | 0.08114 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864832 -376.54464 -376.54464 -343.81544 -1113.2404 224.90345 -143.10936 -376.54464 0 864900 -376.62177 -376.62177 42.269585 78.131782 112.8412 -64.164229 -376.62177 0 865000 -376.62196 -376.62196 -6.87438 -4.5122531 -4.9201458 -11.190741 -376.62196 0 865100 -376.62197 -376.62197 -1.7481163 -2.3077804 -0.32922213 -2.6073465 -376.62197 0 865200 -376.62198 -376.62198 -1.0658941 1.0359555 -1.7286713 -2.5049665 -376.62198 0 865300 -376.62198 -376.62198 0.0032267767 -0.043173128 -0.0065672741 0.059420732 -376.62198 0 865400 -376.62198 -376.62198 0.0071587231 -0.08346062 0.071759235 0.033177554 -376.62198 0 865443 -376.62198 -376.62198 -0.0019393114 0.0014288572 -0.017215452 0.0099686601 -376.62198 0 Loop time of 0.712899 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.544639205 -376.621977827 -376.621977827 Force two-norm initial, final = 1.70005 2.77844e-05 Force max component initial, final = 1.43662 2.21569e-05 Final line search alpha, max atom move = 1 2.21569e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64825 | 0.64825 | 0.64825 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013742 | 0.013742 | 0.013742 | 0.0 | 1.93 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.10 Other | | 0.05007 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2716 ave 2716 max 2716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865443 -376.69308 -376.69308 -467.20664 -671.81517 -62.162528 -667.64223 -376.69308 0 865500 -376.77156 -376.77156 -56.063474 5.7627708 -371.16274 197.20955 -376.77156 0 865600 -376.77434 -376.77434 -4.2053787 7.2290403 -15.708353 -4.1368239 -376.77434 0 865700 -376.77452 -376.77452 -19.329942 -13.087463 -37.230999 -7.6713626 -376.77452 0 865800 -376.77454 -376.77454 0.42783816 0.38773177 0.59162725 0.30415546 -376.77454 0 865900 -376.77454 -376.77454 -0.0017097303 -0.015444001 0.021084487 -0.010769677 -376.77454 0 865971 -376.77454 -376.77454 0.00016418219 0.0015666811 -0.0017719149 0.00069778035 -376.77454 0 Loop time of 0.627152 on 1 procs for 528 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 = -376.693084607 -376.774542474 -376.774542474 Force two-norm initial, final = 1.51649 3.18681e-06 Force max component initial, final = 0.865291 2.27357e-06 Final line search alpha, max atom move = 1 2.27357e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57052 | 0.57052 | 0.57052 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012217 | 0.012217 | 0.012217 | 0.0 | 1.95 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.10 Other | | 0.04372 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865971 -376.99718 -376.99718 -426.00269 244.20424 -16.751777 -1505.4605 -376.99718 0 866000 -377.06143 -377.06143 70.048689 -105.93139 128.88057 187.19689 -377.06143 0 866100 -377.06982 -377.06982 -15.187742 -35.354069 -20.105148 9.8959908 -377.06982 0 866200 -377.0705 -377.0705 -2.3694309 -14.294716 9.5945925 -2.4081687 -377.0705 0 866300 -377.07059 -377.07059 2.2658916 2.1857643 5.5538968 -0.94198635 -377.07059 0 866400 -377.07061 -377.07061 2.7046024 -3.5686024 4.0217097 7.6606998 -377.07061 0 866500 -377.07061 -377.07061 0.3395479 -0.11109764 0.76438988 0.36535146 -377.07061 0 866600 -377.07061 -377.07061 0.19272833 0.16594076 0.24876449 0.16347974 -377.07061 0 866700 -377.07061 -377.07061 -0.0070084635 -0.0081644681 -0.015646437 0.0027855143 -377.07061 0 866800 -377.07061 -377.07061 -0.00088175551 -0.0010915757 -0.00096057899 -0.00059311188 -377.07061 0 866900 -377.07061 -377.07061 -5.3416166e-06 -4.7594227e-06 -6.159736e-06 -5.105691e-06 -377.07061 0 867000 -377.07061 -377.07061 -2.2705874e-09 -4.5127192e-09 -1.5229538e-09 -7.7608922e-10 -377.07061 0 867024 -377.07061 -377.07061 -5.4978023e-09 -6.5656002e-09 -3.1229012e-09 -6.8049056e-09 -377.07061 0 Loop time of 1.23358 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.997179164 -377.070610394 -377.070610394 Force two-norm initial, final = 2.15984 1.42485e-11 Force max component initial, final = 1.9329 8.7628e-12 Final line search alpha, max atom move = 1 8.7628e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1205 | 1.1205 | 1.1205 | 0.0 | 90.84 Neigh | 0.0020161 | 0.0020161 | 0.0020161 | 0.0 | 0.16 Comm | 0.023679 | 0.023679 | 0.023679 | 0.0 | 1.92 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.11 Other | | 0.08585 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867024 -377.29993 -377.29993 -219.68502 1671.6733 -83.62435 -2247.104 -377.29993 0 867100 -377.40364 -377.40364 11.733642 81.555277 -17.997453 -28.356896 -377.40364 0 867200 -377.40499 -377.40499 -8.5658348 -3.5131618 -1.7152603 -20.469082 -377.40499 0 867300 -377.40507 -377.40507 2.7659098 3.2856708 4.0601396 0.95191907 -377.40507 0 867400 -377.40507 -377.40507 -0.066674602 -0.47592678 -0.42286435 0.69876733 -377.40507 0 867500 -377.40507 -377.40507 0.012027024 0.0638116 0.040053555 -0.067784083 -377.40507 0 867600 -377.40507 -377.40507 -0.0001280827 -6.5063973e-05 -0.00014571923 -0.00017346491 -377.40507 0 867640 -377.40507 -377.40507 0.00038426694 0.00030200247 0.00039768543 0.00045311291 -377.40507 0 Loop time of 0.757991 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.299930064 -377.405072714 -377.405072714 Force two-norm initial, final = 3.71884 8.67281e-07 Force max component initial, final = 2.87896 5.83594e-07 Final line search alpha, max atom move = 1 5.83594e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65716 | 0.65716 | 0.65716 | 0.0 | 86.70 Neigh | 0.032758 | 0.032758 | 0.032758 | 0.0 | 4.32 Comm | 0.015742 | 0.015742 | 0.015742 | 0.0 | 2.08 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.11 Other | | 0.05137 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17688 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 152.483 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867640 -377.37683 -377.37683 126.22306 31.931972 91.096469 255.64074 -377.37683 0 867700 -377.3777 -377.3777 10.004229 25.911457 5.4227295 -1.3215006 -377.3777 0 867800 -377.37774 -377.37774 1.4853586 1.7400319 0.30141355 2.4146304 -377.37774 0 867900 -377.37775 -377.37775 1.5041693 1.8234241 2.2043999 0.48468376 -377.37775 0 868000 -377.37775 -377.37775 -0.04169597 -0.64196599 0.39204421 0.12483387 -377.37775 0 868071 -377.37775 -377.37775 0.00018354955 0.004226014 -0.0072400001 0.0035646348 -377.37775 0 Loop time of 0.541404 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.376829539 -377.377746144 -377.377746144 Force two-norm initial, final = 0.365204 2.11233e-05 Force max component initial, final = 0.326967 9.26365e-06 Final line search alpha, max atom move = 1 9.26365e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49381 | 0.49381 | 0.49381 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099211 | 0.0099211 | 0.0099211 | 0.0 | 1.83 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.10 Other | | 0.03705 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17878 ave 17878 max 17878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17878 Ave neighs/atom = 154.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868071 -377.49865 -377.49865 1.5500444 2529.7518 53.803029 -2578.9047 -377.49865 0 868100 -377.65207 -377.65207 -70.498676 28.555139 -234.17096 -5.8802057 -377.65207 0 868200 -377.66593 -377.66593 -27.695806 -17.141764 -39.607018 -26.338635 -377.66593 0 868300 -377.6663 -377.6663 1.802088 -1.2509493 1.9468973 4.7103162 -377.6663 0 868400 -377.66633 -377.66633 -0.049826048 -0.14681955 -0.32405196 0.32139337 -377.66633 0 868500 -377.66633 -377.66633 -0.031059889 -0.017649226 -0.029722483 -0.045807958 -377.66633 0 868567 -377.66633 -377.66633 0.0086475828 0.0061061655 -0.0010881584 0.020924741 -377.66633 0 Loop time of 0.616438 on 1 procs for 496 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.498648966 -377.666328228 -377.666328228 Force two-norm initial, final = 4.75269 2.88428e-05 Force max component initial, final = 3.29924 2.69011e-05 Final line search alpha, max atom move = 1 2.69011e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53702 | 0.53702 | 0.53702 | 0.0 | 87.12 Neigh | 0.024682 | 0.024682 | 0.024682 | 0.0 | 4.00 Comm | 0.012558 | 0.012558 | 0.012558 | 0.0 | 2.04 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.10 Other | | 0.04146 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868567 -377.60382 -377.60382 367.03667 2692.6659 109.45331 -1701.0092 -377.60382 0 868600 -377.81745 -377.81745 53.557894 -150.18959 110.58037 200.28291 -377.81745 0 868700 -377.83226 -377.83226 -7.5512193 1.7855536 -5.071336 -19.367875 -377.83226 0 868800 -377.83268 -377.83268 0.74267479 0.97624649 -2.0852018 3.3369797 -377.83268 0 868900 -377.83271 -377.83271 1.379673 0.91937153 1.9090552 1.3105924 -377.83271 0 869000 -377.83271 -377.83271 -0.00064043205 -0.0010612911 -0.0044671931 0.0036071881 -377.83271 0 869100 -377.83271 -377.83271 -0.00035407313 -0.00021380446 -0.00043133799 -0.00041707694 -377.83271 0 869184 -377.83271 -377.83271 -1.4893211e-06 -1.4744655e-06 -1.7387165e-06 -1.2547814e-06 -377.83271 0 Loop time of 0.722719 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.6038248 -377.832707747 -377.832707747 Force two-norm initial, final = 4.2689 3.38077e-09 Force max component initial, final = 3.44279 2.22496e-09 Final line search alpha, max atom move = 1 2.22496e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65697 | 0.65697 | 0.65697 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013928 | 0.013928 | 0.013928 | 0.0 | 1.93 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.10 Other | | 0.05097 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2692 ave 2692 max 2692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869184 -377.61667 -377.61667 1024.7641 2765.6996 630.60648 -322.01389 -377.61667 0 869200 -377.80657 -377.80657 136.15962 -663.45292 -122.24506 1194.1768 -377.80657 0 869300 -377.83038 -377.83038 -8.7608654 -3.2595386 -14.141513 -8.8815442 -377.83038 0 869400 -377.83112 -377.83112 -4.4066787 -5.6203565 -1.3623323 -6.2373474 -377.83112 0 869500 -377.83125 -377.83125 -1.502537 -2.2305855 -1.1547166 -1.122309 -377.83125 0 869600 -377.83125 -377.83125 0.0040408709 0.00012328062 -0.023563473 0.035562805 -377.83125 0 869700 -377.83125 -377.83125 -0.00032819576 -0.00033683229 -0.00027763735 -0.00037011763 -377.83125 0 869800 -377.83125 -377.83125 9.711127e-08 7.9275163e-07 4.1842884e-08 -5.4326071e-07 -377.83125 0 869890 -377.83125 -377.83125 7.0508938e-10 2.1165876e-09 1.3158847e-09 -1.3172041e-09 -377.83125 0 Loop time of 0.838347 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 = -377.616666084 -377.831252191 -377.831252191 Force two-norm initial, final = 3.91025 7.29959e-12 Force max component initial, final = 3.54048 2.71125e-12 Final line search alpha, max atom move = 1 2.71125e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76267 | 0.76267 | 0.76267 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 1.96 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.10 Other | | 0.05818 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869890 -377.29503 -377.29503 1619.5999 2280.0544 1562.9386 1015.8067 -377.29503 0 869900 -377.50578 -377.50578 1444.4927 2637.8437 1226.5573 469.0773 -377.50578 0 870000 -377.54073 -377.54073 95.053111 -4.1817652 290.34927 -1.0081699 -377.54073 0 870100 -377.54098 -377.54098 -3.4371145 -4.546932 -3.7382506 -2.026161 -377.54098 0 870200 -377.54099 -377.54099 1.0005133 1.0650927 0.19759724 1.7388499 -377.54099 0 870300 -377.54099 -377.54099 -0.16633425 -0.059928336 -0.31821893 -0.12085549 -377.54099 0 870400 -377.54099 -377.54099 -0.31322291 -0.3877968 -0.34442196 -0.20744998 -377.54099 0 870500 -377.54099 -377.54099 -0.029272067 -0.042568438 -0.046035803 0.00078804 -377.54099 0 870600 -377.54099 -377.54099 -0.001646815 -0.0055734327 -0.0005727384 0.0012057261 -377.54099 0 870700 -377.54099 -377.54099 8.1104328e-08 7.8134452e-08 -1.3424387e-07 2.994224e-07 -377.54099 0 870800 -377.54099 -377.54099 -5.6315386e-09 -1.0796682e-08 -6.9846706e-09 8.8673653e-10 -377.54099 0 870825 -377.54099 -377.54099 -1.0496074e-09 -1.0768317e-09 -9.0575037e-10 -1.16624e-09 -377.54099 0 Loop time of 1.10522 on 1 procs for 935 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 = -377.29502501 -377.540993038 -377.540993038 Force two-norm initial, final = 4.11822 3.14214e-12 Force max component initial, final = 2.92571 1.49802e-12 Final line search alpha, max atom move = 1 1.49802e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0052 | 1.0052 | 1.0052 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02113 | 0.02113 | 0.02113 | 0.0 | 1.91 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.10 Other | | 0.07755 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17874 ave 17874 max 17874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17874 Ave neighs/atom = 154.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870825 -376.69747 -376.69747 2203.8206 1653.4576 2174.3921 2783.612 -376.69747 0 870900 -377.04707 -377.04707 -742.16632 -1036.0456 -649.51293 -540.94042 -377.04707 0 871000 -377.06197 -377.06197 -12.906795 54.654246 -71.45229 -21.922339 -377.06197 0 871100 -377.06255 -377.06255 11.641081 7.2099209 18.977063 8.7362583 -377.06255 0 871200 -377.06262 -377.06262 -15.587851 -15.425269 -5.7144238 -25.623858 -377.06262 0 871300 -377.06262 -377.06262 0.0095849906 0.029072856 0.0064637067 -0.0067815907 -377.06262 0 871400 -377.06262 -377.06262 -0.00052265869 0.0010896558 -0.0026265915 -3.1040334e-05 -377.06262 0 871500 -377.06262 -377.06262 -0.0010637527 -0.0010290675 -0.0015107507 -0.00065143975 -377.06262 0 871600 -377.06262 -377.06262 -4.9315229e-08 -5.8950875e-07 5.0391621e-07 -6.2353144e-08 -377.06262 0 871700 -377.06262 -377.06262 -1.1772777e-09 -5.098503e-09 -8.6361792e-09 1.0202849e-08 -377.06262 0 871739 -377.06262 -377.06262 7.1576171e-09 6.2173315e-09 1.6010697e-08 -7.5517777e-10 -377.06262 0 Loop time of 1.07213 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.697473142 -377.062622685 -377.062622685 Force two-norm initial, final = 5.44172 2.29194e-11 Force max component initial, final = 3.57579 2.05895e-11 Final line search alpha, max atom move = 1 2.05895e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97477 | 0.97477 | 0.97477 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020551 | 0.020551 | 0.020551 | 0.0 | 1.92 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.10 Other | | 0.07549 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17880 ave 17880 max 17880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17880 Ave neighs/atom = 154.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871739 -376.27999 -376.27999 2443.4318 1027.2974 2005.1663 4297.8316 -376.27999 0 871800 -376.68072 -376.68072 173.32704 129.49266 240.89493 149.59353 -376.68072 0 871900 -376.6971 -376.6971 -23.411907 -15.146635 -13.343786 -41.7453 -376.6971 0 872000 -376.69801 -376.69801 -10.655504 -1.3933924 -33.218234 2.6451126 -376.69801 0 872100 -376.69806 -376.69806 0.10961881 0.16701115 -0.27822773 0.44007302 -376.69806 0 872200 -376.69806 -376.69806 -0.038189941 -0.098790535 0.10121036 -0.11698965 -376.69806 0 872300 -376.69806 -376.69806 0.0010223567 0.00046686897 0.0010890001 0.0015112009 -376.69806 0 872318 -376.69806 -376.69806 -0.00022114749 7.4068931e-05 -0.00058882254 -0.00014868887 -376.69806 0 Loop time of 0.692554 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.279986907 -376.698063267 -376.698063267 Force two-norm initial, final = 6.66187 1.12509e-06 Force max component initial, final = 5.52232 7.59729e-07 Final line search alpha, max atom move = 1 7.59729e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62471 | 0.62471 | 0.62471 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01339 | 0.01339 | 0.01339 | 0.0 | 1.93 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.10 Other | | 0.05363 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 154.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872318 -376.22153 -376.22153 1577.0476 -326.21915 1154.21 3903.1518 -376.22153 0 872400 -376.53388 -376.53388 -67.546372 -182.41889 -51.169682 30.949454 -376.53388 0 872500 -376.53986 -376.53986 -2.5972627 -7.9878049 2.1506181 -1.9546013 -376.53986 0 872600 -376.54031 -376.54031 7.1868085 17.873962 3.6658784 0.020584871 -376.54031 0 872700 -376.54031 -376.54031 -0.14902749 -0.66870288 -0.51141811 0.73303853 -376.54031 0 872800 -376.54031 -376.54031 -0.0047316637 0.0013965273 -9.8582522e-06 -0.01558166 -376.54031 0 872900 -376.54031 -376.54031 -0.0010277763 -0.0018939961 -0.00017129052 -0.0010180423 -376.54031 0 872952 -376.54031 -376.54031 -1.6964742e-05 0.00017337778 -8.3344661e-05 -0.00014092734 -376.54031 0 Loop time of 0.780146 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 = -376.221533808 -376.540313942 -376.540313942 Force two-norm initial, final = 5.68947 4.12359e-07 Force max component initial, final = 5.02714 2.24357e-07 Final line search alpha, max atom move = 1 2.24357e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67416 | 0.67416 | 0.67416 | 0.0 | 86.42 Neigh | 0.035337 | 0.035337 | 0.035337 | 0.0 | 4.53 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 2.09 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.10 Other | | 0.05342 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2651 ave 2651 max 2651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 67 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872952 -376.29087 -376.29087 1020.1527 -442.93752 232.02791 3271.3676 -376.29087 0 873000 -376.46774 -376.46774 -39.257998 -75.542378 12.533673 -54.765289 -376.46774 0 873100 -376.47602 -376.47602 -21.124094 -28.871598 -45.315062 10.814376 -376.47602 0 873200 -376.47643 -376.47643 50.269901 36.819529 60.636495 53.35368 -376.47643 0 873300 -376.47653 -376.47653 9.793818 -4.5677872 28.869436 5.0798052 -376.47653 0 873400 -376.47654 -376.47654 -0.54820365 -0.48356377 -0.90935721 -0.25168998 -376.47654 0 873500 -376.47654 -376.47654 -0.091064916 -0.055273771 -0.078382411 -0.13953857 -376.47654 0 873600 -376.47654 -376.47654 0.016319235 -0.0092160512 0.020652488 0.037521269 -376.47654 0 873624 -376.47654 -376.47654 0.0031264806 0.0042222557 -0.0010652435 0.0062224295 -376.47654 0 Loop time of 0.796416 on 1 procs for 672 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 = -376.290866473 -376.476544952 -376.476544952 Force two-norm initial, final = 4.59783 1.16978e-05 Force max component initial, final = 4.22369 8.00811e-06 Final line search alpha, max atom move = 1 8.00811e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71258 | 0.71258 | 0.71258 | 0.0 | 89.47 Neigh | 0.010532 | 0.010532 | 0.010532 | 0.0 | 1.32 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 2.02 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.0563 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17518 ave 17518 max 17518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17518 Ave neighs/atom = 151.017 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873624 -376.29529 -376.29529 202.92865 -1042.8087 -306.91294 1958.5076 -376.29529 0 873700 -376.38743 -376.38743 -99.255363 -27.522197 -138.79911 -131.44478 -376.38743 0 873800 -376.38778 -376.38778 0.55318299 2.01208 -1.5212089 1.1686779 -376.38778 0 873900 -376.38779 -376.38779 0.0012292998 -0.033142398 0.87824766 -0.84141737 -376.38779 0 874000 -376.38779 -376.38779 -0.29271662 0.61207368 -0.9123965 -0.57782705 -376.38779 0 874096 -376.38779 -376.38779 0.0031025227 0.0034732756 0.0016754838 0.0041588087 -376.38779 0 Loop time of 0.536468 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.295293826 -376.387788166 -376.387788166 Force two-norm initial, final = 3.13967 7.56525e-06 Force max component initial, final = 2.53405 5.37072e-06 Final line search alpha, max atom move = 1 5.37072e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4866 | 0.4866 | 0.4866 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010365 | 0.010365 | 0.010365 | 0.0 | 1.93 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.11 Other | | 0.03885 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874096 -376.17692 -376.17692 -159.2226 -1152.7148 -394.51656 1069.5636 -376.17692 0 874100 -376.20535 -376.20535 2210.9067 1992.9035 2661.391 1978.4256 -376.20535 0 874200 -376.24165 -376.24165 19.888654 21.034207 19.470956 19.160799 -376.24165 0 874300 -376.24185 -376.24185 -4.8687814 1.5685409 -17.98804 1.8131553 -376.24185 0 874400 -376.24186 -376.24186 -0.7430567 -0.85872218 0.24351241 -1.6139603 -376.24186 0 874500 -376.24186 -376.24186 -0.0044943742 -0.069693245 0.052736365 0.0034737571 -376.24186 0 874600 -376.24186 -376.24186 9.489899e-06 2.121601e-05 -0.00021634316 0.00022359684 -376.24186 0 874700 -376.24186 -376.24186 1.484233e-06 -4.9370225e-06 2.3835655e-05 -1.4445933e-05 -376.24186 0 874800 -376.24186 -376.24186 2.3040597e-08 -1.1587585e-07 3.8441724e-08 1.4655592e-07 -376.24186 0 874900 -376.24186 -376.24186 -2.042702e-09 -5.3876212e-10 -6.3954187e-09 8.0607488e-10 -376.24186 0 874957 -376.24186 -376.24186 1.8953508e-09 2.8312039e-09 8.2395189e-10 2.0308966e-09 -376.24186 0 Loop time of 0.998864 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.176918373 -376.241857021 -376.241857021 Force two-norm initial, final = 2.27577 8.05996e-12 Force max component initial, final = 1.49176 3.66552e-12 Final line search alpha, max atom move = 1 3.66552e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90877 | 0.90877 | 0.90877 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019061 | 0.019061 | 0.019061 | 0.0 | 1.91 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.11 Other | | 0.06975 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2660 ave 2660 max 2660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17634 ave 17634 max 17634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17634 Ave neighs/atom = 152.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874957 -375.98454 -375.98454 -90.781677 -608.86924 -143.03479 479.55899 -375.98454 0 875000 -376.0506 -376.0506 -137.74883 152.91628 -91.647804 -474.51496 -376.0506 0 875100 -376.0685 -376.0685 -10.156966 -2.3521635 -41.359347 13.240611 -376.0685 0 875200 -376.06927 -376.06927 3.2600707 0.96827063 4.9337458 3.8781955 -376.06927 0 875300 -376.0693 -376.0693 -6.6233174 -3.9094681 -8.703447 -7.257037 -376.0693 0 875400 -376.0693 -376.0693 -0.37401043 -0.3582027 -0.018916341 -0.74491226 -376.0693 0 875500 -376.0693 -376.0693 -0.17848576 -0.071299028 -0.35552273 -0.10863551 -376.0693 0 875600 -376.0693 -376.0693 -0.086519666 -0.15321381 0.038085264 -0.14443045 -376.0693 0 875700 -376.0693 -376.0693 0.012387298 -0.025255224 0.10680807 -0.04439095 -376.0693 0 875796 -376.0693 -376.0693 -3.8931923e-06 -4.3142464e-05 6.1801344e-05 -3.0338457e-05 -376.0693 0 Loop time of 1.01419 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.984536767 -376.069304542 -376.069304542 Force two-norm initial, final = 1.21694 1.64435e-07 Force max component initial, final = 0.787453 7.98884e-08 Final line search alpha, max atom move = 1 7.98884e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90781 | 0.90781 | 0.90781 | 0.0 | 89.51 Neigh | 0.016484 | 0.016484 | 0.016484 | 0.0 | 1.63 Comm | 0.019858 | 0.019858 | 0.019858 | 0.0 | 1.96 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.10 Other | | 0.06886 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17430 ave 17430 max 17430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17430 Ave neighs/atom = 150.259 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875796 -375.84738 -375.84738 -140.19808 149.34594 213.33254 -783.27273 -375.84738 0 875800 -375.86523 -375.86523 1500.1229 -298.95717 2354.4928 2444.8332 -375.86523 0 875900 -376.03854 -376.03854 63.953295 122.51958 69.772589 -0.43228692 -376.03854 0 876000 -376.0437 -376.0437 6.2594244 5.2507477 12.154442 1.3730837 -376.0437 0 876100 -376.04388 -376.04388 -0.40542941 -0.46698489 0.25285442 -1.0021578 -376.04388 0 876200 -376.04389 -376.04389 0.079575894 0.20133533 -0.0627633 0.10015565 -376.04389 0 876300 -376.04389 -376.04389 0.015504817 0.047752916 0.061032713 -0.062271178 -376.04389 0 876400 -376.04389 -376.04389 0.013104162 -0.088125554 0.11435902 0.01307902 -376.04389 0 876500 -376.04389 -376.04389 0.0017335638 0.080324418 0.044966586 -0.12009031 -376.04389 0 876600 -376.04389 -376.04389 9.7273978e-05 -0.0028025151 -0.00046464725 0.0035589843 -376.04389 0 876700 -376.04389 -376.04389 -1.7163215e-06 4.4484073e-06 -3.0616761e-06 -6.5356957e-06 -376.04389 0 876760 -376.04389 -376.04389 -3.7901342e-08 -3.8569536e-07 1.5309822e-07 1.1889311e-07 -376.04389 0 Loop time of 1.16751 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.847377536 -376.043888188 -376.043888188 Force two-norm initial, final = 1.2889 1.42351e-09 Force max component initial, final = 1.0132 4.98845e-10 Final line search alpha, max atom move = 1 4.98845e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0332 | 1.0332 | 1.0332 | 0.0 | 88.50 Neigh | 0.022375 | 0.022375 | 0.022375 | 0.0 | 1.92 Comm | 0.022841 | 0.022841 | 0.022841 | 0.0 | 1.96 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.10 Other | | 0.08772 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17892 ave 17892 max 17892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17892 Ave neighs/atom = 154.241 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876760 -376.10214 -376.10214 -149.75938 616.49148 132.39869 -1198.1683 -376.10214 0 876800 -376.18794 -376.18794 41.614475 88.194452 -65.733333 102.3823 -376.18794 0 876900 -376.19261 -376.19261 -0.8003353 74.579247 -44.298534 -32.681719 -376.19261 0 877000 -376.19281 -376.19281 3.5323874 4.8737874 3.9684569 1.7549179 -376.19281 0 877100 -376.19282 -376.19282 -3.9343272 2.1652438 -7.8398443 -6.1283811 -376.19282 0 877200 -376.19282 -376.19282 -5.5935084e-05 0.0049209646 -0.0034556683 -0.0016331016 -376.19282 0 877216 -376.19282 -376.19282 7.0226475e-05 -0.00013652722 0.0003263277 2.0878948e-05 -376.19282 0 Loop time of 0.535713 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 = -376.10213549 -376.192816045 -376.192816045 Force two-norm initial, final = 1.95963 1.61389e-06 Force max component initial, final = 1.54994 5.51084e-07 Final line search alpha, max atom move = 1 5.51084e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48846 | 0.48846 | 0.48846 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099802 | 0.0099802 | 0.0099802 | 0.0 | 1.86 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.11 Other | | 0.03659 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877216 -376.26021 -376.26021 -84.331613 1272.6995 244.03087 -1769.7252 -376.26021 0 877300 -376.35477 -376.35477 -82.408064 -146.89616 -22.968665 -77.359365 -376.35477 0 877400 -376.35631 -376.35631 14.754992 -1.4710474 13.791103 31.944919 -376.35631 0 877500 -376.35649 -376.35649 -1.0473405 -0.56280829 -0.47433368 -2.1048796 -376.35649 0 877600 -376.35649 -376.35649 0.22913071 0.31352555 0.95769972 -0.58383315 -376.35649 0 877700 -376.35649 -376.35649 0.087349058 0.024915821 0.12040527 0.11672608 -376.35649 0 877800 -376.35649 -376.35649 -0.0044169637 -0.0052014115 -0.00773542 -0.00031405956 -376.35649 0 877900 -376.35649 -376.35649 6.3180502e-06 9.1411292e-05 -3.0012368e-05 -4.2444773e-05 -376.35649 0 878000 -376.35649 -376.35649 9.9982558e-09 -4.6233648e-09 2.406065e-08 1.0557482e-08 -376.35649 0 878100 -376.35649 -376.35649 2.1917878e-09 -9.170328e-09 1.353819e-08 2.2075017e-09 -376.35649 0 878171 -376.35649 -376.35649 1.6619218e-09 3.017245e-09 1.4669954e-09 5.0152511e-10 -376.35649 0 Loop time of 1.13474 on 1 procs for 955 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.260206475 -376.35649115 -376.35649115 Force two-norm initial, final = 3.02255 5.02806e-12 Force max component initial, final = 2.28749 3.88675e-12 Final line search alpha, max atom move = 1 3.88675e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0246 | 1.0246 | 1.0246 | 0.0 | 90.29 Neigh | 0.0075779 | 0.0075779 | 0.0075779 | 0.0 | 0.67 Comm | 0.02214 | 0.02214 | 0.02214 | 0.0 | 1.95 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.11 Other | | 0.07908 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17666 ave 17666 max 17666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17666 Ave neighs/atom = 152.293 Neighbor list builds = 14 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878171 -376.33699 -376.33699 -40.856167 1301.8951 309.49478 -1733.9584 -376.33699 0 878200 -376.47002 -376.47002 -57.828151 -76.992818 67.411284 -163.90292 -376.47002 0 878300 -376.5059 -376.5059 -27.148379 11.296602 -55.925378 -36.816361 -376.5059 0 878400 -376.5098 -376.5098 13.548732 -31.813667 54.447671 18.012193 -376.5098 0 878500 -376.50991 -376.50991 0.18929336 0.20168733 0.22839357 0.13779919 -376.50991 0 878600 -376.50991 -376.50991 -0.060841178 -0.029357516 -0.079284985 -0.073881033 -376.50991 0 878700 -376.50991 -376.50991 -0.00073626402 -0.010704126 0.001765893 0.0067294414 -376.50991 0 878800 -376.50991 -376.50991 0.015752827 0.021576749 0.013643351 0.012038379 -376.50991 0 878900 -376.50991 -376.50991 3.0151217e-05 6.4811806e-05 -5.6779649e-05 8.2421493e-05 -376.50991 0 879000 -376.50991 -376.50991 -2.3421478e-09 5.8063775e-08 1.3543974e-07 -2.0052995e-07 -376.50991 0 879006 -376.50991 -376.50991 3.9010347e-08 1.2181372e-07 -1.4779841e-07 1.4301573e-07 -376.50991 0 Loop time of 1.01044 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.33699273 -376.509907476 -376.509907476 Force two-norm initial, final = 3.09484 3.55798e-10 Force max component initial, final = 2.23859 1.90228e-10 Final line search alpha, max atom move = 1 1.90228e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8929 | 0.8929 | 0.8929 | 0.0 | 88.37 Neigh | 0.028391 | 0.028391 | 0.028391 | 0.0 | 2.81 Comm | 0.019843 | 0.019843 | 0.019843 | 0.0 | 1.96 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.10 Other | | 0.06812 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2566 ave 2566 max 2566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17636 Ave neighs/atom = 152.034 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879006 -376.503 -376.503 -531.65247 198.10573 272.50665 -2065.5698 -376.503 0 879100 -376.67287 -376.67287 10.106256 68.170619 -21.258167 -16.593683 -376.67287 0 879200 -376.67306 -376.67306 -9.2965383 -16.328786 0.35372322 -11.914552 -376.67306 0 879300 -376.67308 -376.67308 -0.060020482 0.073406182 0.046042074 -0.2995097 -376.67308 0 879400 -376.67308 -376.67308 -0.00027705632 -0.0017826712 0.00044529517 0.00050620702 -376.67308 0 879412 -376.67308 -376.67308 -0.007328502 -0.012861501 -0.006689597 -0.0024344083 -376.67308 0 Loop time of 0.488362 on 1 procs for 406 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 = -376.50299768 -376.673080721 -376.673080721 Force two-norm initial, final = 3.05483 1.90695e-05 Force max component initial, final = 2.6599 1.65534e-05 Final line search alpha, max atom move = 1 1.65534e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44304 | 0.44304 | 0.44304 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009007 | 0.009007 | 0.009007 | 0.0 | 1.84 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.10 Other | | 0.03576 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879412 -376.60932 -376.60932 398.60658 1179.7155 703.44391 -687.33969 -376.60932 0 879500 -376.82074 -376.82074 -46.346117 13.180917 -109.76606 -42.453209 -376.82074 0 879600 -376.82174 -376.82174 -14.306426 -7.860775 15.420666 -50.479169 -376.82174 0 879700 -376.82202 -376.82202 1.5986075 -0.13772667 3.5119132 1.4216361 -376.82202 0 879800 -376.82202 -376.82202 1.0178877 1.0581741 1.256046 0.73944307 -376.82202 0 879900 -376.82202 -376.82202 -0.23104793 -0.30754473 -0.27132976 -0.11426931 -376.82202 0 880000 -376.82202 -376.82202 -0.061770165 -0.2234892 -0.014398478 0.052577183 -376.82202 0 880100 -376.82202 -376.82202 -0.015076149 -0.026167319 -0.035494035 0.016432906 -376.82202 0 880200 -376.82202 -376.82202 -0.00013413012 0.0049450267 -0.0043427394 -0.0010046777 -376.82202 0 880300 -376.82202 -376.82202 -1.6036896e-06 -1.2799784e-07 -2.1598472e-06 -2.5232237e-06 -376.82202 0 880353 -376.82202 -376.82202 1.3039007e-06 9.2217171e-07 2.0465239e-06 9.4300651e-07 -376.82202 0 Loop time of 1.10797 on 1 procs for 941 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 = -376.609317734 -376.822019122 -376.822019122 Force two-norm initial, final = 2.54357 3.14176e-09 Force max component initial, final = 1.5171 2.63203e-09 Final line search alpha, max atom move = 1 2.63203e-09 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0059 | 1.0059 | 1.0059 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020968 | 0.020968 | 0.020968 | 0.0 | 1.89 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.10 Other | | 0.07986 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880353 -376.76051 -376.76051 442.11657 551.55638 645.26133 129.532 -376.76051 0 880400 -376.97162 -376.97162 -47.814532 -52.420756 0.050895544 -91.073734 -376.97162 0 880500 -376.97244 -376.97244 -4.8839142 -2.2579595 -21.509562 9.1157788 -376.97244 0 880600 -376.97269 -376.97269 -2.6130821 -3.3307858 -2.9505399 -1.5579207 -376.97269 0 880700 -376.97269 -376.97269 -0.21776884 -0.16760406 -0.28474438 -0.20095806 -376.97269 0 880800 -376.9727 -376.9727 0.099652489 0.076564464 0.056077031 0.16631597 -376.9727 0 880900 -376.9727 -376.9727 0.06721446 0.10097226 -0.024669243 0.12534037 -376.9727 0 881000 -376.9727 -376.9727 0.0025345529 0.0037141384 0.00099764693 0.0028918734 -376.9727 0 881052 -376.9727 -376.9727 0.0086007996 0.0089391828 0.0040809379 0.012782278 -376.9727 0 Loop time of 0.813076 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 = -376.760511309 -376.972695803 -376.972695803 Force two-norm initial, final = 2.04141 2.0914e-05 Force max component initial, final = 0.830263 1.64361e-05 Final line search alpha, max atom move = 1 1.64361e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7377 | 0.7377 | 0.7377 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015479 | 0.015479 | 0.015479 | 0.0 | 1.90 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.05898 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881052 -376.8768 -376.8768 105.85661 -805.41048 378.25523 744.72509 -376.8768 0 881100 -377.06399 -377.06399 -55.657719 -131.98491 -7.5793375 -27.408907 -377.06399 0 881200 -377.06549 -377.06549 -2.9297905 -2.8157593 -5.9386484 -0.034963927 -377.06549 0 881300 -377.06558 -377.06558 -5.4720211 -6.7028314 -4.0428079 -5.6704241 -377.06558 0 881400 -377.0656 -377.0656 -0.092738689 0.022536003 -0.014555648 -0.28619642 -377.0656 0 881500 -377.0656 -377.0656 -0.036651914 -0.080233292 -0.019647581 -0.010074869 -377.0656 0 881502 -377.0656 -377.0656 -0.017759259 -0.0040103782 -0.020925849 -0.028341549 -377.0656 0 Loop time of 0.508648 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.876799318 -377.065596476 -377.065596476 Force two-norm initial, final = 2.2165 5.46011e-05 Force max component initial, final = 1.03624 3.63495e-05 Final line search alpha, max atom move = 1 3.63495e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46241 | 0.46241 | 0.46241 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097184 | 0.0097184 | 0.0097184 | 0.0 | 1.91 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.10 Other | | 0.0359 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17776 ave 17776 max 17776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17776 Ave neighs/atom = 153.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881502 -376.91806 -376.91806 458.50999 -882.40454 340.97133 1916.9632 -376.91806 0 881600 -377.09497 -377.09497 72.666935 49.384915 89.441997 79.173891 -377.09497 0 881700 -377.09551 -377.09551 27.383451 6.6974301 46.227179 29.225744 -377.09551 0 881800 -377.09552 -377.09552 0.071040374 1.4159823 -2.4383357 1.2354745 -377.09552 0 881900 -377.09552 -377.09552 0.038822756 0.033841061 0.04606263 0.036564577 -377.09552 0 882000 -377.09552 -377.09552 0.0018647027 0.0023195941 0.0016864222 0.0015880917 -377.09552 0 882078 -377.09552 -377.09552 0.0011190268 0.00070844483 0.0012263013 0.0014223342 -377.09552 0 Loop time of 0.671199 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.918064732 -377.095523854 -377.095523854 Force two-norm initial, final = 3.14012 2.77063e-06 Force max component initial, final = 2.46561 1.82185e-06 Final line search alpha, max atom move = 1 1.82185e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6092 | 0.6092 | 0.6092 | 0.0 | 90.76 Neigh | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.16 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 1.93 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.10 Other | | 0.04717 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882078 -376.89247 -376.89247 304.83445 -1026.9096 169.64035 1771.7726 -376.89247 0 882100 -377.01261 -377.01261 -58.517217 -208.79178 -305.4743 338.71443 -377.01261 0 882200 -377.02631 -377.02631 38.939452 37.995328 18.438117 60.384911 -377.02631 0 882300 -377.02673 -377.02673 6.5952 4.8556562 9.2673262 5.6626177 -377.02673 0 882400 -377.02675 -377.02675 1.9343557 1.6298232 2.0870352 2.0862086 -377.02675 0 882500 -377.02675 -377.02675 -0.026463763 -0.14633756 0.029621171 0.037325104 -377.02675 0 882600 -377.02675 -377.02675 0.018157274 0.024378722 0.018652539 0.011440562 -377.02675 0 882700 -377.02675 -377.02675 -0.0025080466 -0.0011597106 -0.0032135746 -0.0031508547 -377.02675 0 882746 -377.02675 -377.02675 0.00095890841 0.0012285667 0.00087370036 0.00077445822 -377.02675 0 Loop time of 0.788001 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.892474352 -377.02675441 -377.02675441 Force two-norm initial, final = 2.95226 2.25452e-06 Force max component initial, final = 2.27979 1.58289e-06 Final line search alpha, max atom move = 1 1.58289e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71569 | 0.71569 | 0.71569 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015935 | 0.015935 | 0.015935 | 0.0 | 2.02 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.10 Other | | 0.05542 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882746 -376.7932 -376.7932 424.68574 -952.93373 183.39014 2043.6008 -376.7932 0 882800 -376.912 -376.912 -26.681596 113.36993 -22.099601 -171.31512 -376.912 0 882900 -376.9207 -376.9207 -25.02918 -20.876952 27.88715 -82.097738 -376.9207 0 883000 -376.92244 -376.92244 6.2671495 19.848791 5.3397725 -6.3871146 -376.92244 0 883100 -376.92257 -376.92257 -4.5101586 -15.364677 -6.1007605 7.9349613 -376.92257 0 883200 -376.92259 -376.92259 1.3400354 -0.54045672 4.786474 -0.22591112 -376.92259 0 883300 -376.9226 -376.9226 0.32287963 0.73128772 0.17813879 0.0592124 -376.9226 0 883400 -376.9226 -376.9226 0.23639473 0.07132741 0.24890236 0.38895441 -376.9226 0 883500 -376.9226 -376.9226 0.011051173 0.017302553 -0.087341774 0.10319274 -376.9226 0 883513 -376.9226 -376.9226 -0.00076777688 -0.010959685 0.011014011 -0.0023576565 -376.9226 0 Loop time of 0.914043 on 1 procs for 767 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 = -376.793195893 -376.922595696 -376.922595696 Force two-norm initial, final = 3.12702 4.59344e-05 Force max component initial, final = 2.62725 1.62029e-05 Final line search alpha, max atom move = 1 1.62029e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83296 | 0.83296 | 0.83296 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017003 | 0.017003 | 0.017003 | 0.0 | 1.86 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.10 Other | | 0.06302 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883513 -376.75873 -376.75873 444.64309 -993.26725 348.47194 1978.7246 -376.75873 0 883600 -376.85851 -376.85851 74.47392 127.8635 -64.30055 159.85881 -376.85851 0 883700 -376.86051 -376.86051 -12.094894 -19.42156 5.4400758 -22.303199 -376.86051 0 883800 -376.86061 -376.86061 -4.1346366 -13.596005 -9.269098 10.461193 -376.86061 0 883900 -376.86062 -376.86062 -0.041880364 -0.14179427 -0.29053698 0.30669016 -376.86062 0 884000 -376.86062 -376.86062 0.038439076 -0.049389503 0.18928663 -0.024579903 -376.86062 0 884100 -376.86062 -376.86062 0.033949749 0.020108868 0.085118963 -0.0033785848 -376.86062 0 884200 -376.86062 -376.86062 -0.016936522 -0.017309615 -0.013603592 -0.019896359 -376.86062 0 884300 -376.86062 -376.86062 5.3176571e-06 2.5850562e-05 -3.4558359e-05 2.4660768e-05 -376.86062 0 884400 -376.86062 -376.86062 6.3877829e-08 2.3757597e-08 8.6296988e-08 8.1578901e-08 -376.86062 0 884482 -376.86062 -376.86062 -6.5869374e-09 -5.4195393e-09 -9.0702914e-09 -5.2709816e-09 -376.86062 0 Loop time of 1.16921 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.758732143 -376.860617414 -376.860617414 Force two-norm initial, final = 3.0379 1.6628e-11 Force max component initial, final = 2.54677 1.16862e-11 Final line search alpha, max atom move = 1 1.16862e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0629 | 1.0629 | 1.0629 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022262 | 0.022262 | 0.022262 | 0.0 | 1.90 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.10 Other | | 0.08264 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2704 ave 2704 max 2704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884482 -376.8037 -376.8037 418.32714 -536.9799 175.74701 1616.2143 -376.8037 0 884500 -376.84837 -376.84837 144.10672 73.927821 147.93411 210.45824 -376.84837 0 884600 -376.8699 -376.8699 16.635406 22.132858 21.894545 5.8788154 -376.8699 0 884700 -376.87068 -376.87068 -1.4816714 -8.4006497 7.4917222 -3.5360866 -376.87068 0 884800 -376.87068 -376.87068 0.12089319 -0.012932574 0.050004562 0.32560758 -376.87068 0 884900 -376.87068 -376.87068 0.002892852 0.001690497 0.0058300034 0.0011580556 -376.87068 0 885000 -376.87068 -376.87068 -2.3445169e-05 2.426853e-05 -0.00018748662 9.2882578e-05 -376.87068 0 885100 -376.87068 -376.87068 -1.3608847e-07 -1.3323479e-06 6.1713183e-07 3.0695064e-07 -376.87068 0 885200 -376.87068 -376.87068 -1.3171083e-08 -1.3386539e-08 -1.9171512e-08 -6.9551977e-09 -376.87068 0 885275 -376.87068 -376.87068 1.2423068e-09 1.1748991e-09 1.2771631e-09 1.2748582e-09 -376.87068 0 Loop time of 0.933563 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 = -376.803695599 -376.870682524 -376.870682524 Force two-norm initial, final = 2.34699 4.7736e-12 Force max component initial, final = 2.08257 1.64564e-12 Final line search alpha, max atom move = 1 1.64564e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8485 | 0.8485 | 0.8485 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018142 | 0.018142 | 0.018142 | 0.0 | 1.94 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.11 Other | | 0.06577 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885275 -376.90815 -376.90815 619.78955 309.87329 47.857314 1501.638 -376.90815 0 885300 -376.94293 -376.94293 262.6382 -189.2756 708.6967 268.49351 -376.94293 0 885400 -376.94952 -376.94952 -67.615215 -80.254579 -64.489381 -58.101685 -376.94952 0 885500 -376.94969 -376.94969 0.97614086 2.414469 2.5275536 -2.0136001 -376.94969 0 885600 -376.94971 -376.94971 1.8120454 0.037491791 3.6344927 1.7641516 -376.94971 0 885700 -376.94971 -376.94971 2.359574 2.9283662 2.2866655 1.8636903 -376.94971 0 885800 -376.94971 -376.94971 0.020590616 -0.042201295 0.068548615 0.035424528 -376.94971 0 885874 -376.94971 -376.94971 -0.0002805097 -0.0081975668 0.01033638 -0.002980342 -376.94971 0 Loop time of 0.711518 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.908147767 -376.949709972 -376.949709972 Force two-norm initial, final = 2.10698 2.16252e-05 Force max component initial, final = 1.9349 1.33344e-05 Final line search alpha, max atom move = 1 1.33344e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6465 | 0.6465 | 0.6465 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01364 | 0.01364 | 0.01364 | 0.0 | 1.92 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.10 Other | | 0.05051 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885874 -377.0176 -377.0176 580.83893 538.11 78.206522 1126.2003 -377.0176 0 885900 -377.05552 -377.05552 -134.87241 147.80213 -455.91654 -96.502828 -377.05552 0 886000 -377.06027 -377.06027 2.6022007 8.1412384 -6.7807636 6.4461274 -377.06027 0 886100 -377.06048 -377.06048 7.5639047 11.785351 6.7980391 4.1083243 -377.06048 0 886200 -377.0605 -377.0605 -0.45875072 -0.70460296 2.1224824 -2.7941316 -377.0605 0 886300 -377.0605 -377.0605 -0.079729164 -0.16811759 -0.25574622 0.18467632 -377.0605 0 886389 -377.0605 -377.0605 0.00058632232 0.00027275604 0.00020664386 0.0012795671 -377.0605 0 Loop time of 0.617343 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.017604983 -377.060501468 -377.060501468 Force two-norm initial, final = 1.75808 1.78757e-06 Force max component initial, final = 1.4526 1.65135e-06 Final line search alpha, max atom move = 1 1.65135e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54871 | 0.54871 | 0.54871 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011721 | 0.011721 | 0.011721 | 0.0 | 1.90 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.10 Other | | 0.05618 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2704 ave 2704 max 2704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17652 ave 17652 max 17652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17652 Ave neighs/atom = 152.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886389 -377.05596 -377.05596 893.0122 1291.6566 80.372272 1307.0077 -377.05596 0 886400 -377.09951 -377.09951 -56.505742 -24.700731 10.168343 -154.98484 -377.09951 0 886500 -377.11247 -377.11247 -3.4715675 -1.0564958 -7.7296412 -1.6285654 -377.11247 0 886600 -377.11259 -377.11259 9.2846394 8.0713315 11.588826 8.1937607 -377.11259 0 886700 -377.1126 -377.1126 0.99433042 0.17222431 2.2832236 0.52754333 -377.1126 0 886800 -377.1126 -377.1126 -0.0092752715 -0.014530644 -0.0035254402 -0.0097697306 -377.1126 0 886900 -377.1126 -377.1126 -0.00035470588 -0.0002500744 0.00042645822 -0.0012405014 -377.1126 0 887000 -377.1126 -377.1126 1.3639321e-06 1.6113195e-06 1.3675302e-06 1.1129465e-06 -377.1126 0 887024 -377.1126 -377.1126 5.3331505e-07 1.04127e-06 2.0640011e-07 3.5227508e-07 -377.1126 0 Loop time of 0.749649 on 1 procs for 635 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 = -377.0559626 -377.112595244 -377.112595244 Force two-norm initial, final = 2.47482 1.51726e-09 Force max component initial, final = 1.68817 1.34484e-09 Final line search alpha, max atom move = 1 1.34484e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68193 | 0.68193 | 0.68193 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014931 | 0.014931 | 0.014931 | 0.0 | 1.99 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.10 Other | | 0.05189 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17664 ave 17664 max 17664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17664 Ave neighs/atom = 152.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887024 -376.97559 -376.97559 655.79712 1234.3967 9.0895792 723.90513 -376.97559 0 887100 -377.05478 -377.05478 -15.527918 -47.065342 13.600145 -13.118556 -377.05478 0 887200 -377.0554 -377.0554 -9.6122283 -11.988337 -8.5913795 -8.2569687 -377.0554 0 887300 -377.05544 -377.05544 7.5785383 4.4657129 4.4262468 13.843655 -377.05544 0 887400 -377.05545 -377.05545 -0.043678116 0.045821328 0.020902721 -0.1977584 -377.05545 0 887500 -377.05545 -377.05545 -0.0032521571 0.0039603059 -0.0018150602 -0.011901717 -377.05545 0 887600 -377.05545 -377.05545 -1.2459616e-05 2.8455034e-06 -1.7381441e-05 -2.2842908e-05 -377.05545 0 887700 -377.05545 -377.05545 -1.903423e-06 -2.3236872e-06 -2.1613622e-06 -1.2252195e-06 -377.05545 0 887800 -377.05545 -377.05545 -1.9072467e-07 -2.2566271e-07 -1.4242172e-07 -2.0408958e-07 -377.05545 0 887900 -377.05545 -377.05545 -8.9321878e-09 9.907763e-09 -2.4423929e-08 -1.2280398e-08 -377.05545 0 887934 -377.05545 -377.05545 -4.5101606e-09 1.1888753e-09 -1.030401e-08 -4.4153469e-09 -377.05545 0 Loop time of 1.06055 on 1 procs for 910 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 = -376.975594796 -377.055447834 -377.055447834 Force two-norm initial, final = 2.00183 1.48246e-11 Force max component initial, final = 1.59796 1.33672e-11 Final line search alpha, max atom move = 1 1.33672e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96218 | 0.96218 | 0.96218 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020424 | 0.020424 | 0.020424 | 0.0 | 1.93 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.10 Other | | 0.07668 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887934 -376.78889 -376.78889 590.47548 1138.1025 88.164064 545.15991 -376.78889 0 888000 -376.90467 -376.90467 -1.415767 87.302998 -52.178546 -39.371754 -376.90467 0 888100 -376.90562 -376.90562 -9.2290612 -4.2347552 -12.804979 -10.647449 -376.90562 0 888200 -376.9057 -376.9057 0.034158363 -8.9193441 13.654959 -4.6331403 -376.9057 0 888300 -376.90572 -376.90572 0.64951871 0.47988464 0.70513926 0.76353225 -376.90572 0 888400 -376.90572 -376.90572 -4.0208427e-05 -0.0005891256 0.00031086768 0.00015763264 -376.90572 0 888500 -376.90572 -376.90572 5.2566567e-07 -6.9815478e-07 -5.6086186e-06 7.8837704e-06 -376.90572 0 888553 -376.90572 -376.90572 3.1459058e-07 3.3393575e-07 2.6720656e-07 3.4262944e-07 -376.90572 0 Loop time of 0.723969 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.788894667 -376.905716492 -376.905716492 Force two-norm initial, final = 1.87946 7.17009e-10 Force max component initial, final = 1.47573 4.45064e-10 Final line search alpha, max atom move = 1 4.45064e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65579 | 0.65579 | 0.65579 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014496 | 0.014496 | 0.014496 | 0.0 | 2.00 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.10 Other | | 0.05284 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17634 ave 17634 max 17634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17634 Ave neighs/atom = 152.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888553 -376.47322 -376.47322 382.08892 505.64827 101.22191 539.39658 -376.47322 0 888600 -376.66848 -376.66848 -360.68126 285.70272 -1662.1783 294.43179 -376.66848 0 888700 -377.05694 -377.05694 -50.578466 -44.942528 -74.95387 -31.838999 -377.05694 0 888800 -377.06961 -377.06961 -103.25681 -66.332555 -266.77727 23.339402 -377.06961 0 888900 -377.07041 -377.07041 -5.5633895 4.1039687 -8.7105499 -12.083587 -377.07041 0 889000 -377.07044 -377.07044 -1.2713047 -2.1125264 -3.2195629 1.5181751 -377.07044 0 889100 -377.07044 -377.07044 -0.59460881 -0.060575945 -0.62919739 -1.0940531 -377.07044 0 889200 -377.07044 -377.07044 -0.40325936 -0.90702333 -0.21010519 -0.092649549 -377.07044 0 889300 -377.07044 -377.07044 0.0085832586 0.038032888 -0.058572672 0.04628956 -377.07044 0 889375 -377.07044 -377.07044 -0.0026750728 -0.0001046093 -0.0013175529 -0.0066030561 -377.07044 0 Loop time of 1.0347 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.473224514 -377.070436926 -377.070436926 Force two-norm initial, final = 1.52933 9.02829e-06 Force max component initial, final = 0.699614 8.53518e-06 Final line search alpha, max atom move = 1 8.53518e-06 Iterations, force evaluations = 822 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89128 | 0.89128 | 0.89128 | 0.0 | 86.14 Neigh | 0.040536 | 0.040536 | 0.040536 | 0.0 | 3.92 Comm | 0.020632 | 0.020632 | 0.020632 | 0.0 | 1.99 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.09 Other | | 0.08113 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17874 ave 17874 max 17874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17874 Ave neighs/atom = 154.086 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889375 -376.64431 -376.64431 702.41349 371.99921 100.52044 1634.7208 -376.64431 0 889400 -376.85271 -376.85271 -546.77059 -306.96232 -914.13137 -419.21807 -376.85271 0 889500 -376.86138 -376.86138 -21.042385 -24.223224 -16.271582 -22.63235 -376.86138 0 889600 -376.86154 -376.86154 0.077580624 -0.46320601 2.3504641 -1.6545162 -376.86154 0 889700 -376.86157 -376.86157 0.023801439 0.24155116 -0.29992295 0.1297761 -376.86157 0 889800 -376.86157 -376.86157 -0.083831674 -0.10605399 -0.21518304 0.069742004 -376.86157 0 889900 -376.86157 -376.86157 -0.00077188628 -0.0026585292 0.00030768482 3.5185589e-05 -376.86157 0 889926 -376.86157 -376.86157 -0.00070078672 -0.0015090599 -0.00085110176 0.00025780153 -376.86157 0 Loop time of 0.648134 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.64430799 -376.861569912 -376.861569912 Force two-norm initial, final = 2.62278 3.16391e-06 Force max component initial, final = 2.10978 1.94798e-06 Final line search alpha, max atom move = 1 1.94798e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58881 | 0.58881 | 0.58881 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01251 | 0.01251 | 0.01251 | 0.0 | 1.93 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.10 Other | | 0.04603 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889926 -376.33581 -376.33581 888.75002 -428.22102 347.42211 2747.049 -376.33581 0 890000 -376.54456 -376.54456 35.250837 4.1830839 53.882789 47.686639 -376.54456 0 890100 -376.54527 -376.54527 2.7980976 11.678816 -16.645575 13.361052 -376.54527 0 890200 -376.54528 -376.54528 -0.20131902 1.8162723 -2.4088256 -0.01140373 -376.54528 0 890300 -376.54528 -376.54528 0.0037105536 -0.031582081 0.038951988 0.003761753 -376.54528 0 890400 -376.54528 -376.54528 -8.675563e-05 -0.00038766842 -0.00036068683 0.00048808836 -376.54528 0 890500 -376.54528 -376.54528 4.7539687e-06 6.332022e-06 4.5190057e-06 3.4108783e-06 -376.54528 0 890600 -376.54528 -376.54528 -3.3461102e-07 -2.1956779e-07 -5.0773578e-07 -2.7652948e-07 -376.54528 0 890700 -376.54528 -376.54528 -7.400342e-10 -2.7544198e-09 3.9109856e-09 -3.3766684e-09 -376.54528 0 890708 -376.54528 -376.54528 -1.805805e-09 6.3297508e-09 -1.5662831e-08 3.9156647e-09 -376.54528 0 Loop time of 0.90612 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.335814372 -376.545280938 -376.545280938 Force two-norm initial, final = 3.9717 2.31007e-11 Force max component initial, final = 3.54711 2.02584e-11 Final line search alpha, max atom move = 1 2.02584e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82336 | 0.82336 | 0.82336 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017302 | 0.017302 | 0.017302 | 0.0 | 1.91 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.11 Other | | 0.0643 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17694 ave 17694 max 17694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17694 Ave neighs/atom = 152.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890708 -375.97716 -375.97716 1467.6844 -55.856112 742.57424 3716.3352 -375.97716 0 890800 -376.17877 -376.17877 -24.782055 -0.55359134 -70.564075 -3.228498 -376.17877 0 890900 -376.19673 -376.19673 -16.279519 105.17531 -206.03641 52.022545 -376.19673 0 891000 -376.22227 -376.22227 -40.947231 -2.8076416 -80.997746 -39.036305 -376.22227 0 891100 -376.22237 -376.22237 -1.4244567 -0.079078662 -2.2991706 -1.8951208 -376.22237 0 891200 -376.22237 -376.22237 -1.2465512 -0.39638894 -1.3580366 -1.9852282 -376.22237 0 891300 -376.22238 -376.22238 -0.66341413 -0.28687918 -0.72828306 -0.97508017 -376.22238 0 891400 -376.22238 -376.22238 -0.28962261 -0.081454205 -0.4252868 -0.36212682 -376.22238 0 891500 -376.22238 -376.22238 -0.0012265756 0.0010966812 -0.00065365009 -0.004122758 -376.22238 0 891591 -376.22238 -376.22238 7.3590729e-06 0.00018005804 6.4608721e-07 -0.00015862691 -376.22238 0 Loop time of 1.05214 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.977163152 -376.222375371 -376.222375371 Force two-norm initial, final = 5.17191 3.27595e-07 Force max component initial, final = 4.80574 2.33021e-07 Final line search alpha, max atom move = 1 2.33021e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93716 | 0.93716 | 0.93716 | 0.0 | 89.07 Neigh | 0.018882 | 0.018882 | 0.018882 | 0.0 | 1.79 Comm | 0.021119 | 0.021119 | 0.021119 | 0.0 | 2.01 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.10 Other | | 0.07375 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17524 ave 17524 max 17524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17524 Ave neighs/atom = 151.069 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891591 -375.90982 -375.90982 1053.081 112.71617 514.13794 2532.3888 -375.90982 0 891600 -376.02361 -376.02361 -402.24487 492.37821 -1682.5061 -16.606771 -376.02361 0 891700 -376.04866 -376.04866 -1.9243092 -2.0060035 -10.65384 6.8869158 -376.04866 0 891800 -376.04881 -376.04881 -1.0678215 -0.72854569 -2.5496823 0.074763535 -376.04881 0 891900 -376.04881 -376.04881 -0.048022255 0.32141872 -0.39422783 -0.071257651 -376.04881 0 892000 -376.04881 -376.04881 -0.00040155293 0.00057742606 -0.001160879 -0.00062120581 -376.04881 0 892066 -376.04881 -376.04881 -0.00040072242 -0.00012323951 -0.00052588957 -0.00055303817 -376.04881 0 Loop time of 0.552965 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 = -375.909823431 -376.04881191 -376.04881191 Force two-norm initial, final = 3.65879 1.01449e-06 Force max component initial, final = 3.28523 7.17076e-07 Final line search alpha, max atom move = 1 7.17076e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50152 | 0.50152 | 0.50152 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01069 | 0.01069 | 0.01069 | 0.0 | 1.93 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.04009 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2722 ave 2722 max 2722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17556 ave 17556 max 17556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17556 Ave neighs/atom = 151.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892066 -375.81423 -375.81423 928.93984 215.11452 645.4257 1926.2793 -375.81423 0 892100 -375.92376 -375.92376 126.34249 153.98171 126.14637 98.899409 -375.92376 0 892200 -375.92747 -375.92747 1.6080062 4.9757396 -3.0085136 2.8567925 -375.92747 0 892300 -375.92748 -375.92748 -0.0141801 -0.11658697 0.18355924 -0.10951257 -375.92748 0 892400 -375.92748 -375.92748 -0.00046781723 0.018031768 -0.0094332455 -0.010001974 -375.92748 0 892500 -375.92748 -375.92748 -4.9103167e-06 -2.1377188e-06 4.7536459e-05 -6.0129691e-05 -375.92748 0 892600 -375.92748 -375.92748 5.0446685e-09 6.5368551e-09 3.8991924e-09 4.6979579e-09 -375.92748 0 892625 -375.92748 -375.92748 -3.7505252e-09 -1.3210447e-09 -6.2538461e-09 -3.676685e-09 -375.92748 0 Loop time of 0.663684 on 1 procs for 559 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.814234619 -375.927482204 -375.927482204 Force two-norm initial, final = 2.96724 1.10346e-11 Force max component initial, final = 2.50227 8.13553e-12 Final line search alpha, max atom move = 1 8.13553e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59124 | 0.59124 | 0.59124 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013337 | 0.013337 | 0.013337 | 0.0 | 2.01 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.11 Other | | 0.05828 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892625 -375.72505 -375.72505 916.16503 785.78886 685.05884 1277.6474 -375.72505 0 892700 -375.82706 -375.82706 28.788381 0.95198211 26.330491 59.082672 -375.82706 0 892800 -375.82743 -375.82743 1.1395821 0.49685897 1.7594272 1.1624603 -375.82743 0 892900 -375.82743 -375.82743 0.41653892 0.7190081 0.53119419 -0.00058552061 -375.82743 0 893000 -375.82743 -375.82743 0.36490477 0.34789948 0.41662525 0.33018957 -375.82743 0 893100 -375.82743 -375.82743 0.025816939 0.016689096 0.033912342 0.02684938 -375.82743 0 893200 -375.82743 -375.82743 1.6524001e-05 -1.48769e-05 0.00015962614 -9.5177238e-05 -375.82743 0 893300 -375.82743 -375.82743 2.2845324e-05 6.5976642e-05 -0.00014440519 0.00014696452 -375.82743 0 893303 -375.82743 -375.82743 -9.3746851e-06 -0.00013932791 -7.6463996e-05 0.00018766785 -375.82743 0 Loop time of 0.819236 on 1 procs for 678 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.725048902 -375.827431803 -375.827431803 Force two-norm initial, final = 2.41456 3.32113e-07 Force max component initial, final = 1.66227 2.44854e-07 Final line search alpha, max atom move = 1 2.44854e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74537 | 0.74537 | 0.74537 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015724 | 0.015724 | 0.015724 | 0.0 | 1.92 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.10 Other | | 0.05718 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17514 ave 17514 max 17514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17514 Ave neighs/atom = 150.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893303 -375.58108 -375.58108 879.20643 1570.1129 502.33997 565.16642 -375.58108 0 893400 -375.69462 -375.69462 -35.736676 -0.12765117 -54.243983 -52.838396 -375.69462 0 893500 -375.69527 -375.69527 -7.4272687 -12.537149 6.6038011 -16.348458 -375.69527 0 893600 -375.69538 -375.69538 -0.48380845 -1.4626559 -0.10801844 0.11924898 -375.69538 0 893700 -375.69538 -375.69538 0.0052481168 0.039159014 -0.021166032 -0.0022486316 -375.69538 0 893800 -375.69538 -375.69538 0.00061574963 0.0011281765 0.00014858551 0.00057048684 -375.69538 0 893900 -375.69538 -375.69538 1.6738772e-06 2.1328238e-06 1.6614203e-06 1.2273876e-06 -375.69538 0 894000 -375.69538 -375.69538 -8.7585397e-10 -9.8338232e-10 -5.6898328e-09 4.0456532e-09 -375.69538 0 894039 -375.69538 -375.69538 6.2009063e-09 7.7122711e-09 5.3023775e-09 5.5880702e-09 -375.69538 0 Loop time of 0.864566 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.581084587 -375.695381895 -375.695381895 Force two-norm initial, final = 2.4739 1.48861e-11 Force max component initial, final = 2.04627 1.00256e-11 Final line search alpha, max atom move = 1 1.00256e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78551 | 0.78551 | 0.78551 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016722 | 0.016722 | 0.016722 | 0.0 | 1.93 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.10 Other | | 0.06128 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894039 -375.35633 -375.35633 934.15809 2123.9369 369.02829 309.50909 -375.35633 0 894100 -375.51643 -375.51643 -50.056137 13.781057 -95.482784 -68.466683 -375.51643 0 894200 -375.51952 -375.51952 -9.3435346 -17.089842 -35.643605 24.702843 -375.51952 0 894300 -375.52005 -375.52005 -1.4510851 -2.748853 -0.20917892 -1.3952232 -375.52005 0 894400 -375.52005 -375.52005 0.013231761 0.021396682 -1.4738866 1.4921852 -375.52005 0 894500 -375.52005 -375.52005 0.13942134 0.098840098 0.23348093 0.085942982 -375.52005 0 894581 -375.52005 -375.52005 -0.031725681 -0.023217296 -0.034778373 -0.037181376 -375.52005 0 Loop time of 0.623551 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.356330259 -375.520048729 -375.520048729 Force two-norm initial, final = 3.03814 9.46936e-05 Force max component initial, final = 2.77079 4.86557e-05 Final line search alpha, max atom move = 1 4.86557e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56552 | 0.56552 | 0.56552 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012209 | 0.012209 | 0.012209 | 0.0 | 1.96 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.12 Other | | 0.04497 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17568 ave 17568 max 17568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17568 Ave neighs/atom = 151.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894581 -375.16342 -375.16342 752.27601 1844.7406 171.99269 240.09476 -375.16342 0 894600 -375.38249 -375.38249 -201.72201 -143.47701 -768.47636 306.78733 -375.38249 0 894700 -375.40276 -375.40276 -9.4247247 -16.402657 9.5162274 -21.387744 -375.40276 0 894800 -375.40368 -375.40368 4.9461699 4.15875 4.9461535 5.7336063 -375.40368 0 894900 -375.40378 -375.40378 0.1948582 0.65407363 -0.099594253 0.030095208 -375.40378 0 895000 -375.40378 -375.40378 -0.11418091 -0.19106434 -0.21147684 0.05999845 -375.40378 0 895100 -375.40378 -375.40378 -0.031295973 -0.043434197 -0.020072151 -0.030381569 -375.40378 0 895163 -375.40378 -375.40378 0.0039520592 -0.018686408 0.023583039 0.006959547 -375.40378 0 Loop time of 0.703973 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.163421706 -375.403775617 -375.403775617 Force two-norm initial, final = 2.83384 4.45624e-05 Force max component initial, final = 2.40752 3.07846e-05 Final line search alpha, max atom move = 1 3.07846e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64126 | 0.64126 | 0.64126 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013395 | 0.013395 | 0.013395 | 0.0 | 1.90 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.10 Other | | 0.04844 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17586 ave 17586 max 17586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17586 Ave neighs/atom = 151.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895163 -375.11735 -375.11735 243.4427 684.55147 -102.01913 147.79575 -375.11735 0 895200 -375.31875 -375.31875 -107.22922 38.928239 -376.23964 15.623748 -375.31875 0 895300 -375.32429 -375.32429 2.5303534 -4.6268003 1.8078702 10.40999 -375.32429 0 895400 -375.32466 -375.32466 5.4801836 0.74692377 9.6731313 6.0204957 -375.32466 0 895500 -375.32467 -375.32467 -0.77749436 -2.8391958 -0.47100445 0.97771718 -375.32467 0 895600 -375.32467 -375.32467 -0.023272791 -0.028945347 -0.03107975 -0.0097932761 -375.32467 0 895628 -375.32467 -375.32467 -0.00038433704 0.0096575809 -0.010418397 -0.00039219535 -375.32467 0 Loop time of 0.535352 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.117352561 -375.324668719 -375.324668719 Force two-norm initial, final = 1.89407 2.01045e-05 Force max component initial, final = 1.06643 1.36002e-05 Final line search alpha, max atom move = 1 1.36002e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48721 | 0.48721 | 0.48721 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010118 | 0.010118 | 0.010118 | 0.0 | 1.89 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.11 Other | | 0.03736 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17538 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17538 Ave neighs/atom = 151.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895628 -375.09734 -375.09734 -286.69804 -446.62297 -181.39394 -232.07721 -375.09734 0 895700 -375.28632 -375.28632 -36.329531 -57.753856 -33.798212 -17.436525 -375.28632 0 895800 -375.28924 -375.28924 -14.187415 -30.962826 -24.674657 13.075238 -375.28924 0 895900 -375.28938 -375.28938 -8.1244548 -8.6191929 -4.5120562 -11.242115 -375.28938 0 896000 -375.2894 -375.2894 0.60674813 0.85245366 0.92367827 0.044112456 -375.2894 0 896100 -375.28941 -375.28941 -0.048891815 -0.35986567 -0.081875478 0.2950657 -375.28941 0 896200 -375.28941 -375.28941 -0.0024896464 0.052859896 -0.1004659 0.040137069 -375.28941 0 896300 -375.28941 -375.28941 -0.00066650881 -0.037909505 0.0091861097 0.026723868 -375.28941 0 896400 -375.28941 -375.28941 -0.00042029092 -0.00054938136 -0.00045989228 -0.00025159912 -375.28941 0 896500 -375.28941 -375.28941 -5.2965032e-08 -4.4271666e-08 -2.7777313e-08 -8.6846118e-08 -375.28941 0 896600 -375.28941 -375.28941 2.956867e-08 3.5722333e-08 5.8009247e-08 -5.025571e-09 -375.28941 0 896700 -375.28941 -375.28941 -8.4708241e-09 -3.6118687e-09 -1.0255566e-08 -1.1545038e-08 -375.28941 0 896711 -375.28941 -375.28941 1.7884357e-09 -1.0187198e-10 1.5827785e-09 3.8844007e-09 -375.28941 0 Loop time of 1.25943 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.097339651 -375.289410953 -375.289410953 Force two-norm initial, final = 1.88306 5.61372e-12 Force max component initial, final = 1.10947 5.05733e-12 Final line search alpha, max atom move = 1 5.05733e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1423 | 1.1423 | 1.1423 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024704 | 0.024704 | 0.024704 | 0.0 | 1.96 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.10 Other | | 0.09091 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2686 ave 2686 max 2686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17480 ave 17480 max 17480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17480 Ave neighs/atom = 150.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896711 -375.10989 -375.10989 120.01375 230.14036 -135.02327 264.92417 -375.10989 0 896800 -375.25219 -375.25219 111.53331 32.850734 176.67561 125.07358 -375.25219 0 896900 -375.25433 -375.25433 11.852887 29.425708 45.507478 -39.374523 -375.25433 0 897000 -375.25443 -375.25443 -0.71668007 -0.45001159 -2.1577145 0.45768591 -375.25443 0 897100 -375.25444 -375.25444 -1.0582262 -0.38548513 -1.6705974 -1.1185961 -375.25444 0 897200 -375.25444 -375.25444 0.062220534 0.039945264 0.10128229 0.04543405 -375.25444 0 897300 -375.25444 -375.25444 0.042945868 0.044434831 0.17778514 -0.093382368 -375.25444 0 897400 -375.25444 -375.25444 0.014181381 -0.0069655529 0.026085117 0.023424579 -375.25444 0 897448 -375.25444 -375.25444 0.0041543914 0.0069312286 -0.0061944319 0.011726377 -375.25444 0 Loop time of 0.87658 on 1 procs for 737 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 = -375.109893925 -375.254435935 -375.254435935 Force two-norm initial, final = 1.71324 2.73247e-05 Force max component initial, final = 1.00397 1.52763e-05 Final line search alpha, max atom move = 1 1.52763e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79631 | 0.79631 | 0.79631 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 1.95 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.10 Other | | 0.06214 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17502 ave 17502 max 17502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17502 Ave neighs/atom = 150.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897448 -375.05234 -375.05234 202.35088 232.77984 -376.60993 750.88272 -375.05234 0 897500 -375.1973 -375.1973 -39.224179 -67.567618 -16.702515 -33.402403 -375.1973 0 897600 -375.19999 -375.19999 11.843092 27.225718 1.7768402 6.5267181 -375.19999 0 897700 -375.2002 -375.2002 -3.6443976 -2.4778824 -7.2293283 -1.225982 -375.2002 0 897800 -375.20021 -375.20021 -1.8471149 -1.0415043 -2.8114014 -1.6884388 -375.20021 0 897900 -375.20021 -375.20021 -0.6896142 -1.7802499 -0.26885347 -0.019739174 -375.20021 0 898000 -375.20021 -375.20021 -0.18835016 -0.16879005 -0.10257169 -0.29368875 -375.20021 0 898100 -375.20021 -375.20021 -0.17294539 -0.40963346 -0.04211699 -0.067085708 -375.20021 0 898200 -375.20021 -375.20021 0.053287934 0.069144752 0.081643323 0.009075727 -375.20021 0 898300 -375.20021 -375.20021 3.1374258e-05 -4.1790132e-07 0.00013192092 -3.738025e-05 -375.20021 0 898400 -375.20021 -375.20021 9.7776636e-07 -8.5340375e-06 5.9162567e-07 1.0875711e-05 -375.20021 0 898500 -375.20021 -375.20021 1.8559657e-09 3.2471249e-09 -1.5963698e-09 3.9171419e-09 -375.20021 0 898507 -375.20021 -375.20021 3.2737176e-09 7.9161137e-10 4.9889021e-09 4.0406394e-09 -375.20021 0 Loop time of 1.23866 on 1 procs for 1059 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 = -375.052338878 -375.200213759 -375.200213759 Force two-norm initial, final = 1.94654 1.68589e-11 Force max component initial, final = 0.981746 6.71446e-12 Final line search alpha, max atom move = 1 6.71446e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1231 | 1.1231 | 1.1231 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023428 | 0.023428 | 0.023428 | 0.0 | 1.89 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.12 Other | | 0.09041 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2665 ave 2665 max 2665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17502 ave 17502 max 17502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17502 Ave neighs/atom = 150.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898507 -374.99277 -374.99277 204.5649 255.26531 -527.39757 885.82694 -374.99277 0 898600 -375.13569 -375.13569 -16.142458 -20.449465 -16.433386 -11.544524 -375.13569 0 898700 -375.39366 -375.39366 594.58048 269.58665 689.40624 824.74856 -375.39366 0 898800 -375.43677 -375.43677 51.027138 41.022694 17.670806 94.387914 -375.43677 0 898900 -375.44172 -375.44172 -24.991763 -28.58019 -68.947826 22.552726 -375.44172 0 899000 -375.44255 -375.44255 -4.2477893 1.1036278 2.8785601 -16.725556 -375.44255 0 899100 -375.44262 -375.44262 -0.28468442 0.77703431 -1.7878218 0.15673424 -375.44262 0 899200 -375.44262 -375.44262 -0.82985774 -0.35589301 -0.52318271 -1.6104975 -375.44262 0 899300 -375.44262 -375.44262 0.0015454932 -0.0029721914 -0.0075465185 0.01515519 -375.44262 0 899400 -375.44262 -375.44262 4.2360986e-06 1.1795763e-06 -2.603905e-07 1.178911e-05 -375.44262 0 899422 -375.44262 -375.44262 -1.1040262e-05 3.493904e-06 -1.8052224e-05 -1.8562466e-05 -375.44262 0 Loop time of 1.14104 on 1 procs for 915 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 = -374.992773532 -375.442623612 -375.442623612 Force two-norm initial, final = 2.01993 3.47093e-08 Force max component initial, final = 1.15948 2.44204e-08 Final line search alpha, max atom move = 1 2.44204e-08 Iterations, force evaluations = 915 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97149 | 0.97149 | 0.97149 | 0.0 | 85.14 Neigh | 0.065146 | 0.065146 | 0.065146 | 0.0 | 5.71 Comm | 0.024164 | 0.024164 | 0.024164 | 0.0 | 2.12 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.10 Other | | 0.07896 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 108 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899422 -375.52086 -375.52086 -73.480908 729.38291 -460.59727 -489.22836 -375.52086 0 899500 -375.69761 -375.69761 27.82629 49.954005 -34.101082 67.625947 -375.69761 0 899600 -375.69976 -375.69976 -74.933596 -47.952366 -70.388362 -106.46006 -375.69976 0 899700 -375.6999 -375.6999 -1.9952715 -1.6841692 -2.1788096 -2.1228357 -375.6999 0 899800 -375.69991 -375.69991 0.00031110844 0.057408772 -0.038741337 -0.017734111 -375.69991 0 899900 -375.69991 -375.69991 0.0028866263 0.0023949488 0.0039243297 0.0023406005 -375.69991 0 900000 -375.69991 -375.69991 -1.7570951e-05 -1.5160478e-05 -1.8248216e-05 -1.9304161e-05 -375.69991 0 900100 -375.69991 -375.69991 3.891422e-07 -9.5678339e-07 1.7655649e-06 3.5864509e-07 -375.69991 0 900186 -375.69991 -375.69991 -1.4659651e-08 -7.9854725e-09 -2.1368846e-08 -1.4624634e-08 -375.69991 0 Loop time of 0.911911 on 1 procs for 764 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 = -375.520863108 -375.699906616 -375.699906616 Force two-norm initial, final = 2.05602 3.94788e-11 Force max component initial, final = 0.944767 2.76767e-11 Final line search alpha, max atom move = 1 2.76767e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82875 | 0.82875 | 0.82875 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017451 | 0.017451 | 0.017451 | 0.0 | 1.91 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.10 Other | | 0.06463 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17638 ave 17638 max 17638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17638 Ave neighs/atom = 152.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900186 -375.73446 -375.73446 215.43779 603.56456 -212.45013 255.19894 -375.73446 0 900200 -375.91187 -375.91187 -787.25391 -789.21182 -431.30456 -1141.2454 -375.91187 0 900300 -375.95062 -375.95062 60.624703 144.84747 90.270247 -53.24361 -375.95062 0 900400 -375.95328 -375.95328 37.668653 37.534352 41.911847 33.559759 -375.95328 0 900500 -375.95334 -375.95334 -0.99694416 -1.6008404 -0.029567575 -1.3604245 -375.95334 0 900600 -375.95335 -375.95335 -0.42065864 -0.083169012 -0.63096729 -0.54783963 -375.95335 0 900700 -375.95335 -375.95335 -0.049773237 0.028032383 -0.10596873 -0.071383362 -375.95335 0 900800 -375.95335 -375.95335 -0.028830065 -0.03481963 -0.028812047 -0.022858517 -375.95335 0 900900 -375.95335 -375.95335 -0.001085899 -0.0021204844 -0.00076665415 -0.00037055844 -375.95335 0 900927 -375.95335 -375.95335 0.0056598182 0.0097220906 0.0053778763 0.0018794876 -375.95335 0 Loop time of 0.901075 on 1 procs for 741 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.73446243 -375.953345812 -375.953345812 Force two-norm initial, final = 1.86155 1.47126e-05 Force max component initial, final = 0.780991 1.25734e-05 Final line search alpha, max atom move = 1 1.25734e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81941 | 0.81941 | 0.81941 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016825 | 0.016825 | 0.016825 | 0.0 | 1.87 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.10 Other | | 0.06381 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900927 -376.01955 -376.01955 26.744092 -191.25005 -122.39188 393.8742 -376.01955 0 901000 -376.22489 -376.22489 -341.99585 -657.97787 -126.46439 -241.54529 -376.22489 0 901100 -376.23582 -376.23582 17.332199 4.7614438 31.988544 15.246609 -376.23582 0 901200 -376.23631 -376.23631 1.0248103 -0.74101086 1.0960607 2.7193811 -376.23631 0 901300 -376.23633 -376.23633 1.9639203 1.2084068 3.3289249 1.3544292 -376.23633 0 901400 -376.23633 -376.23633 0.0036926283 0.0033795726 0.0046149074 0.0030834047 -376.23633 0 901500 -376.23633 -376.23633 3.5825078e-06 5.0018044e-05 1.5449904e-06 -4.0815511e-05 -376.23633 0 901600 -376.23633 -376.23633 -5.2340865e-06 -2.7466022e-06 -6.4716693e-06 -6.4839879e-06 -376.23633 0 901696 -376.23633 -376.23633 -4.2103274e-08 -1.6891897e-08 -6.9866903e-08 -3.9551022e-08 -376.23633 0 Loop time of 0.92541 on 1 procs for 769 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 = -376.019549842 -376.236325648 -376.236325648 Force two-norm initial, final = 1.62455 1.06302e-10 Force max component initial, final = 0.509415 9.03759e-11 Final line search alpha, max atom move = 1 9.03759e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83816 | 0.83816 | 0.83816 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017353 | 0.017353 | 0.017353 | 0.0 | 1.88 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.11 Other | | 0.06875 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901696 -376.29577 -376.29577 -185.17856 -1140.0425 -103.77874 688.28558 -376.29577 0 901700 -376.38047 -376.38047 3358.6981 4037.1549 3522.6503 2516.2892 -376.38047 0 901800 -376.45613 -376.45613 40.137873 24.650791 -134.34744 230.11027 -376.45613 0 901900 -376.45902 -376.45902 -36.500708 -61.04212 -21.425482 -27.034522 -376.45902 0 902000 -376.45946 -376.45946 -1.8443026 -1.5319912 -0.40904801 -3.5918684 -376.45946 0 902100 -376.45947 -376.45947 -0.87188292 -0.52825394 -2.0868 -0.00059483787 -376.45947 0 902200 -376.45948 -376.45948 -0.075606228 -0.16694557 0.041431301 -0.10130441 -376.45948 0 902300 -376.45948 -376.45948 -0.0090831053 0.0068806835 -0.045626113 0.011496114 -376.45948 0 902400 -376.45948 -376.45948 -0.00040910174 -0.0031932897 0.0046096177 -0.0026436333 -376.45948 0 902437 -376.45948 -376.45948 -9.7309866e-07 -1.0753056e-06 2.8180841e-06 -4.6620745e-06 -376.45948 0 Loop time of 0.902972 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 = -376.29577455 -376.459475916 -376.459475916 Force two-norm initial, final = 2.10552 2.02391e-07 Force max component initial, final = 1.47358 8.72783e-08 Final line search alpha, max atom move = 1 8.72783e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79405 | 0.79405 | 0.79405 | 0.0 | 87.94 Neigh | 0.029457 | 0.029457 | 0.029457 | 0.0 | 3.26 Comm | 0.018085 | 0.018085 | 0.018085 | 0.0 | 2.00 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.10 Other | | 0.06034 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2687 ave 2687 max 2687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902437 -376.46296 -376.46296 -203.74941 -1325.9791 14.222751 700.5081 -376.46296 0 902500 -376.55691 -376.55691 -19.193294 -144.66262 25.939372 61.143367 -376.55691 0 902600 -376.55751 -376.55751 -2.8920752 -0.013897264 0.13781172 -8.80014 -376.55751 0 902700 -376.55755 -376.55755 0.97391595 -0.9452036 0.25847684 3.6084746 -376.55755 0 902800 -376.55756 -376.55756 -0.31948501 -0.19025323 -0.5101809 -0.2580209 -376.55756 0 902900 -376.55756 -376.55756 -0.04126792 -0.046189031 -0.038418177 -0.039196553 -376.55756 0 902944 -376.55756 -376.55756 -0.0068499695 0.025894901 -0.029108415 -0.017336394 -376.55756 0 Loop time of 0.60489 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.462959344 -376.557555786 -376.557555786 Force two-norm initial, final = 2.13104 5.53121e-05 Force max component initial, final = 1.71463 3.76094e-05 Final line search alpha, max atom move = 1 3.76094e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54829 | 0.54829 | 0.54829 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014439 | 0.014439 | 0.014439 | 0.0 | 2.39 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.10 Other | | 0.04149 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902944 -376.53914 -376.53914 26.821169 57.202689 65.750935 -42.490119 -376.53914 0 903000 -376.54235 -376.54235 -27.105586 -12.545472 -59.6864 -9.0848869 -376.54235 0 903100 -376.54243 -376.54243 3.1674745 2.3474487 1.8203322 5.3346426 -376.54243 0 903200 -376.54243 -376.54243 1.4483138 -0.11500164 1.910107 2.549836 -376.54243 0 903300 -376.54243 -376.54243 0.35011291 0.50737579 0.41605519 0.12690775 -376.54243 0 903400 -376.54243 -376.54243 -0.14209359 0.0039495911 -0.41784173 -0.01238864 -376.54243 0 903500 -376.54243 -376.54243 -0.016580923 -0.017411395 -0.018082072 -0.014249303 -376.54243 0 903600 -376.54243 -376.54243 -0.0010590382 -0.0013299282 -0.0016786621 -0.0001685245 -376.54243 0 903700 -376.54243 -376.54243 -1.2575501e-07 -1.2826494e-07 -8.9099953e-08 -1.5990014e-07 -376.54243 0 903800 -376.54243 -376.54243 -5.7927423e-09 -7.9758876e-09 -5.4716278e-09 -3.9307116e-09 -376.54243 0 903851 -376.54243 -376.54243 1.8236773e-09 1.1535555e-10 4.9117144e-09 4.4396184e-10 -376.54243 0 Loop time of 1.05627 on 1 procs for 907 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 = -376.539140115 -376.542432543 -376.542432543 Force two-norm initial, final = 0.236891 7.93421e-12 Force max component initial, final = 0.102541 6.3479e-12 Final line search alpha, max atom move = 1 6.3479e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96279 | 0.96279 | 0.96279 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019607 | 0.019607 | 0.019607 | 0.0 | 1.86 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.10 Other | | 0.07258 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903851 -376.49337 -376.49337 -221.94814 -1186.0984 147.95164 372.30238 -376.49337 0 903900 -376.56619 -376.56619 97.630416 189.15031 262.29844 -158.5575 -376.56619 0 904000 -376.56899 -376.56899 -12.692142 -38.992095 -14.110565 15.026234 -376.56899 0 904100 -376.56952 -376.56952 -1.5430681 -0.64474912 0.70835303 -4.6928081 -376.56952 0 904200 -376.56952 -376.56952 0.015714493 -0.039512022 0.084685522 0.0019699796 -376.56952 0 904300 -376.56952 -376.56952 -0.00029573498 -0.0014183728 0.0010945206 -0.00056335273 -376.56952 0 904400 -376.56952 -376.56952 3.089789e-08 2.1282719e-07 -2.0361586e-07 8.3482336e-08 -376.56952 0 904500 -376.56952 -376.56952 -1.1407299e-09 1.2293979e-08 -3.2935752e-09 -1.2422593e-08 -376.56952 0 904553 -376.56952 -376.56952 4.0441633e-09 2.1265297e-09 5.3172823e-09 4.6886778e-09 -376.56952 0 Loop time of 0.845774 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.49337113 -376.569519627 -376.569519627 Force two-norm initial, final = 1.80787 1.0741e-11 Force max component initial, final = 1.53288 6.85005e-12 Final line search alpha, max atom move = 1 6.85005e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76913 | 0.76913 | 0.76913 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018882 | 0.018882 | 0.018882 | 0.0 | 2.23 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.11 Other | | 0.05671 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904553 -376.59519 -376.59519 -395.47818 -862.88419 3.997181 -327.54754 -376.59519 0 904600 -376.65644 -376.65644 -188.45755 -285.84576 22.153143 -301.68004 -376.65644 0 904700 -376.65785 -376.65785 -3.1005017 -1.9043408 -4.53142 -2.8657443 -376.65785 0 904800 -376.65785 -376.65785 0.0034305794 0.027920732 -0.038465123 0.020836129 -376.65785 0 904900 -376.65785 -376.65785 -2.6371552e-05 0.0018049645 -0.0010537321 -0.000830347 -376.65785 0 905000 -376.65785 -376.65785 -1.6665022e-06 -2.5559995e-05 5.7687316e-06 1.4791757e-05 -376.65785 0 905100 -376.65785 -376.65785 4.8409237e-09 6.8068493e-09 8.4933849e-09 -7.7746327e-10 -376.65785 0 905166 -376.65785 -376.65785 -6.2666686e-10 -1.4898664e-09 -2.2699243e-09 1.8797902e-09 -376.65785 0 Loop time of 0.712838 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.595194395 -376.657851027 -376.657851027 Force two-norm initial, final = 1.45682 6.95004e-12 Force max component initial, final = 1.11244 2.91865e-12 Final line search alpha, max atom move = 1 2.91865e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64987 | 0.64987 | 0.64987 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013437 | 0.013437 | 0.013437 | 0.0 | 1.89 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.11 Other | | 0.04866 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905166 -376.79274 -376.79274 -565.86974 -186.63714 -187.42277 -1323.5493 -376.79274 0 905200 -376.85891 -376.85891 -369.97831 -113.97642 -406.54938 -589.40915 -376.85891 0 905300 -376.86794 -376.86794 -2.1771658 -3.1991523 -4.8744337 1.5420884 -376.86794 0 905400 -376.86818 -376.86818 -3.3570244 -4.8554298 -4.5265353 -0.68910821 -376.86818 0 905500 -376.8682 -376.8682 0.077010616 0.14855705 0.33019069 -0.24771589 -376.8682 0 905600 -376.8682 -376.8682 0.020693505 0.0038237964 0.058172132 8.4586036e-05 -376.8682 0 905664 -376.8682 -376.8682 0.0015687375 0.0065217377 0.011218348 -0.013033873 -376.8682 0 Loop time of 0.587136 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 = -376.792742043 -376.868196151 -376.868196151 Force two-norm initial, final = 1.94475 2.41514e-05 Force max component initial, final = 1.70255 1.67759e-05 Final line search alpha, max atom move = 1 1.67759e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53075 | 0.53075 | 0.53075 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010775 | 0.010775 | 0.010775 | 0.0 | 1.84 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.12 Other | | 0.04483 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17790 ave 17790 max 17790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17790 Ave neighs/atom = 153.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905664 -377.09061 -377.09061 -268.26901 1181.5404 -20.524636 -1965.8228 -377.09061 0 905700 -377.16009 -377.16009 121.17483 17.339649 185.5177 160.66714 -377.16009 0 905800 -377.16666 -377.16666 -26.276923 -96.971654 74.242849 -56.101964 -377.16666 0 905900 -377.16707 -377.16707 -0.48872971 -1.5382459 -0.2793657 0.35142244 -377.16707 0 906000 -377.16708 -377.16708 0.001428895 0.0020947644 0.025020044 -0.022828124 -377.16708 0 906100 -377.16708 -377.16708 4.268816e-05 -0.0016299465 -3.5712793e-05 0.0017937238 -377.16708 0 906200 -377.16708 -377.16708 -1.1067816e-05 -3.711964e-06 -1.673061e-05 -1.2760874e-05 -377.16708 0 906300 -377.16708 -377.16708 2.3799871e-08 1.9671838e-08 3.0832147e-08 2.0895628e-08 -377.16708 0 906365 -377.16708 -377.16708 -3.3439226e-09 -2.9275299e-09 3.9022468e-10 -7.4944627e-09 -377.16708 0 Loop time of 0.855505 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.090611173 -377.167075602 -377.167075602 Force two-norm initial, final = 3.08589 1.14563e-11 Force max component initial, final = 2.52192 9.65703e-12 Final line search alpha, max atom move = 1 9.65703e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76651 | 0.76651 | 0.76651 | 0.0 | 89.60 Neigh | 0.014049 | 0.014049 | 0.014049 | 0.0 | 1.64 Comm | 0.01638 | 0.01638 | 0.01638 | 0.0 | 1.91 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.11 Other | | 0.05749 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18132 ave 18132 max 18132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18132 Ave neighs/atom = 156.31 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906365 -377.29908 -377.29908 -256.86224 2032.1352 -6.7173406 -2796.0046 -377.29908 0 906400 -377.44509 -377.44509 -110.96049 -78.823463 100.66556 -354.72358 -377.44509 0 906500 -377.4563 -377.4563 -46.091169 -79.398265 -36.12568 -22.749562 -377.4563 0 906600 -377.45667 -377.45667 -12.909098 -20.663028 -52.709668 34.6454 -377.45667 0 906700 -377.45676 -377.45676 -0.32070137 0.02562806 -0.27487788 -0.7128543 -377.45676 0 906800 -377.45676 -377.45676 0.20723849 0.24975925 0.19973067 0.17222553 -377.45676 0 906900 -377.45676 -377.45676 -0.0080044675 0.014323954 0.064778796 -0.10311615 -377.45676 0 907000 -377.45676 -377.45676 0.029826712 0.023387115 -0.012977944 0.079070966 -377.45676 0 907100 -377.45676 -377.45676 -0.024524599 -0.059381345 0.03071723 -0.044909682 -377.45676 0 907179 -377.45676 -377.45676 1.6356702e-05 6.4478158e-05 4.9553698e-05 -6.4961749e-05 -377.45676 0 Loop time of 0.992449 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.299080917 -377.456761907 -377.456761907 Force two-norm initial, final = 4.55034 4.39326e-07 Force max component initial, final = 3.58248 1.60482e-07 Final line search alpha, max atom move = 1 1.60482e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86535 | 0.86535 | 0.86535 | 0.0 | 87.19 Neigh | 0.042178 | 0.042178 | 0.042178 | 0.0 | 4.25 Comm | 0.019588 | 0.019588 | 0.019588 | 0.0 | 1.97 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.09 Other | | 0.06424 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18006 ave 18006 max 18006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18006 Ave neighs/atom = 155.224 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907179 -377.45522 -377.45522 153.0748 2670.3023 17.654583 -2228.7324 -377.45522 0 907200 -377.64063 -377.64063 -165.25344 124.78525 80.115049 -700.6606 -377.64063 0 907300 -377.67097 -377.67097 27.145634 -50.625489 80.809037 51.253354 -377.67097 0 907400 -377.67201 -377.67201 -26.550331 -54.645784 62.693224 -87.698434 -377.67201 0 907500 -377.67215 -377.67215 2.0422594 -4.4697908 7.8463569 2.7502122 -377.67215 0 907600 -377.67216 -377.67216 -1.6160747 -1.5067338 -1.9625636 -1.3789267 -377.67216 0 907700 -377.67216 -377.67216 -0.44581595 -0.3718877 -0.68433242 -0.28122774 -377.67216 0 907800 -377.67216 -377.67216 -0.10660237 -0.30261697 0.022841764 -0.040031901 -377.67216 0 907900 -377.67216 -377.67216 -0.021809516 -0.024977178 -0.027154873 -0.013296498 -377.67216 0 908000 -377.67216 -377.67216 -0.00077511555 -0.00037321715 -0.0014149342 -0.00053719527 -377.67216 0 908100 -377.67216 -377.67216 -5.5820747e-06 -2.7708596e-06 -6.7156801e-06 -7.2596845e-06 -377.67216 0 908200 -377.67216 -377.67216 -9.5958692e-09 6.580967e-08 -4.4169211e-08 -5.0428067e-08 -377.67216 0 908243 -377.67216 -377.67216 -2.8702281e-08 -4.0932452e-08 -2.7570335e-08 -1.7604057e-08 -377.67216 0 Loop time of 1.25953 on 1 procs for 1064 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.455218079 -377.672155991 -377.672155991 Force two-norm initial, final = 4.61266 6.72175e-11 Force max component initial, final = 3.41623 5.22161e-11 Final line search alpha, max atom move = 1 5.22161e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1477 | 1.1477 | 1.1477 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023497 | 0.023497 | 0.023497 | 0.0 | 1.87 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.10 Other | | 0.08683 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17926 ave 17926 max 17926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17926 Ave neighs/atom = 154.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908243 -377.51452 -377.51452 862.85098 2907.4671 516.82538 -835.73949 -377.51452 0 908300 -377.72553 -377.72553 -42.631881 49.01123 33.312066 -210.21894 -377.72553 0 908400 -377.72819 -377.72819 -30.652082 85.652096 -92.142426 -85.465915 -377.72819 0 908500 -377.72891 -377.72891 -2.1703226 -1.0364381 -5.8898574 0.41532757 -377.72891 0 908600 -377.72893 -377.72893 0.12463915 -0.20579791 0.39932425 0.1803911 -377.72893 0 908700 -377.72893 -377.72893 0.038971745 0.0041212799 0.052219232 0.060574722 -377.72893 0 908754 -377.72893 -377.72893 0.0013842111 0.0028134559 -0.016034036 0.017373213 -377.72893 0 Loop time of 0.618138 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.514524371 -377.72893279 -377.72893279 Force two-norm initial, final = 4.15314 3.08068e-05 Force max component initial, final = 3.72117 2.23015e-05 Final line search alpha, max atom move = 1 2.23015e-05 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56451 | 0.56451 | 0.56451 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011225 | 0.011225 | 0.011225 | 0.0 | 1.82 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.11 Other | | 0.04165 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17890 ave 17890 max 17890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17890 Ave neighs/atom = 154.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908754 -377.27841 -377.27841 1515.2102 2627.4978 1097.7759 820.35696 -377.27841 0 908800 -377.52496 -377.52496 -9.2779364 -8.3263493 45.373617 -64.881077 -377.52496 0 908900 -377.52583 -377.52583 -0.95097124 0.40943064 -3.6238142 0.36146987 -377.52583 0 909000 -377.52585 -377.52585 0.56854194 0.6363919 0.75477545 0.31445847 -377.52585 0 909100 -377.52585 -377.52585 0.25721494 0.066301064 -0.12031517 0.82565893 -377.52585 0 909200 -377.52585 -377.52585 -0.0568856 -0.038981969 -0.042747322 -0.08892751 -377.52585 0 909300 -377.52585 -377.52585 0.0022386845 0.0016824662 0.0022244043 0.0028091831 -377.52585 0 909400 -377.52585 -377.52585 0.00077515805 0.00083898032 0.00072362925 0.00076286459 -377.52585 0 909500 -377.52585 -377.52585 2.2223352e-07 -2.7012737e-06 9.8782531e-07 2.3801489e-06 -377.52585 0 909600 -377.52585 -377.52585 -4.14097e-10 1.111453e-09 -2.1868262e-10 -2.1350614e-09 -377.52585 0 909619 -377.52585 -377.52585 2.6401735e-09 2.182273e-09 4.8215176e-09 9.1672999e-10 -377.52585 0 Loop time of 1.02562 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 = -377.278405968 -377.525850135 -377.525850135 Force two-norm initial, final = 4.10555 7.09126e-12 Force max component initial, final = 3.36925 6.19439e-12 Final line search alpha, max atom move = 1 6.19439e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93245 | 0.93245 | 0.93245 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018485 | 0.018485 | 0.018485 | 0.0 | 1.80 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.10 Other | | 0.07344 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17886 ave 17886 max 17886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17886 Ave neighs/atom = 154.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909619 -376.7635 -376.7635 1958.2002 1846.1489 1755.7202 2272.7316 -376.7635 0 909700 -377.09367 -377.09367 -134.66145 17.157765 105.5201 -526.66222 -377.09367 0 909800 -377.10036 -377.10036 -70.794969 -21.838935 -124.69149 -65.854484 -377.10036 0 909900 -377.10107 -377.10107 7.7311554 -0.57609827 11.168484 12.60108 -377.10107 0 910000 -377.10115 -377.10115 -2.8288572 -1.9434704 -4.1396822 -2.4034191 -377.10115 0 910100 -377.10115 -377.10115 -8.852374e-05 -0.0039398548 0.0059227817 -0.0022484981 -377.10115 0 910106 -377.10115 -377.10115 0.0028206371 0.0017932616 0.00093357149 0.0057350783 -377.10115 0 Loop time of 0.56873 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.763499942 -377.101150736 -377.101150736 Force two-norm initial, final = 4.80797 1.09295e-05 Force max component initial, final = 2.91978 7.36799e-06 Final line search alpha, max atom move = 1 7.36799e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51646 | 0.51646 | 0.51646 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010677 | 0.010677 | 0.010677 | 0.0 | 1.88 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.11 Other | | 0.04089 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17892 ave 17892 max 17892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17892 Ave neighs/atom = 154.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910106 -376.2855 -376.2855 2363.145 1200.3147 1882.0252 4007.0951 -376.2855 0 910200 -376.68334 -376.68334 -343.14113 -424.04441 -514.7947 -90.584279 -376.68334 0 910300 -376.69583 -376.69583 47.245612 44.648537 0.19914221 96.889158 -376.69583 0 910400 -376.69647 -376.69647 -7.4318803 -17.519616 -2.787828 -1.9881968 -376.69647 0 910500 -376.69661 -376.69661 2.8395971 1.9776073 3.190189 3.3509951 -376.69661 0 910600 -376.69661 -376.69661 0.65464097 0.49025622 0.72163004 0.75203666 -376.69661 0 910700 -376.69661 -376.69661 -0.12435495 0.090102977 -0.37761524 -0.085552602 -376.69661 0 910800 -376.69661 -376.69661 -0.0042599523 0.011833842 0.03848711 -0.063100809 -376.69661 0 910900 -376.69661 -376.69661 -0.00085510767 -0.0018872963 0.0011245138 -0.0018025405 -376.69661 0 910901 -376.69661 -376.69661 0.0043823061 0.0025278907 0.0078075749 0.0028114528 -376.69661 0 Loop time of 0.958919 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.285504003 -376.696606996 -376.696606996 Force two-norm initial, final = 6.3404 1.12472e-05 Force max component initial, final = 5.14858 1.00682e-05 Final line search alpha, max atom move = 1 1.00682e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84115 | 0.84115 | 0.84115 | 0.0 | 87.72 Neigh | 0.033485 | 0.033485 | 0.033485 | 0.0 | 3.49 Comm | 0.01923 | 0.01923 | 0.01923 | 0.0 | 2.01 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.11 Other | | 0.06377 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17968 ave 17968 max 17968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17968 Ave neighs/atom = 154.897 Neighbor list builds = 66 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910901 -376.13795 -376.13795 1813.789 45.343113 1281.6002 4114.4237 -376.13795 0 911000 -376.48238 -376.48238 -178.03965 -20.655391 -175.67175 -337.7918 -376.48238 0 911100 -376.48674 -376.48674 -7.6336065 -3.1755521 -7.1486438 -12.576624 -376.48674 0 911200 -376.48679 -376.48679 0.65671222 1.6613595 -0.78752303 1.0963002 -376.48679 0 911300 -376.48679 -376.48679 0.067126838 0.056099664 0.10034374 0.044937107 -376.48679 0 911400 -376.48679 -376.48679 0.001446879 -0.00030911038 0.0024097497 0.0022399976 -376.48679 0 911500 -376.48679 -376.48679 0.00025639797 0.00072974259 -0.00095515822 0.00099460955 -376.48679 0 911600 -376.48679 -376.48679 0.00028751997 0.00024625589 0.0003953395 0.00022096452 -376.48679 0 911700 -376.48679 -376.48679 -6.8847827e-08 -9.478169e-08 -3.1391846e-08 -8.0369944e-08 -376.48679 0 911730 -376.48679 -376.48679 -1.6390096e-09 -7.7654837e-10 -2.7961504e-09 -1.3443299e-09 -376.48679 0 Loop time of 0.993033 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.137953411 -376.486787198 -376.486787198 Force two-norm initial, final = 5.98012 8.05088e-12 Force max component initial, final = 5.29745 3.61388e-12 Final line search alpha, max atom move = 1 3.61388e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88108 | 0.88108 | 0.88108 | 0.0 | 88.73 Neigh | 0.025228 | 0.025228 | 0.025228 | 0.0 | 2.54 Comm | 0.019113 | 0.019113 | 0.019113 | 0.0 | 1.92 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.10 Other | | 0.06648 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17534 ave 17534 max 17534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17534 Ave neighs/atom = 151.155 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911730 -376.17759 -376.17759 1089.4848 -423.54697 276.93872 3415.0627 -376.17759 0 911800 -376.39471 -376.39471 -15.474341 40.461665 91.8843 -178.76899 -376.39471 0 911900 -376.40258 -376.40258 -0.93986885 -4.2716953 11.435552 -9.9834637 -376.40258 0 912000 -376.40284 -376.40284 9.1651777 12.499948 2.9991385 11.996446 -376.40284 0 912100 -376.40286 -376.40286 -0.90324767 0.66311868 -2.668763 -0.7040987 -376.40286 0 912200 -376.40286 -376.40286 0.42271672 0.36021027 0.086794629 0.82114528 -376.40286 0 912300 -376.40286 -376.40286 -0.092416938 -0.22002968 0.10913183 -0.16635297 -376.40286 0 912400 -376.40286 -376.40286 0.0039361157 0.029142727 -0.029755662 0.012421282 -376.40286 0 912500 -376.40286 -376.40286 -0.006592064 -0.0020371113 -0.011045358 -0.0066937225 -376.40286 0 912600 -376.40286 -376.40286 -7.6123744e-05 -0.0001250463 -8.3062886e-05 -2.0262045e-05 -376.40286 0 912700 -376.40286 -376.40286 -2.3169583e-06 5.8110563e-07 -4.725065e-06 -2.8069155e-06 -376.40286 0 912723 -376.40286 -376.40286 5.8533432e-08 9.0177135e-08 1.636482e-07 -7.8225042e-08 -376.40286 0 Loop time of 1.20943 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.177591322 -376.40286452 -376.40286452 Force two-norm initial, final = 4.80876 6.72291e-10 Force max component initial, final = 4.40821 2.28547e-10 Final line search alpha, max atom move = 1 2.28547e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0582 | 1.0582 | 1.0582 | 0.0 | 87.49 Neigh | 0.038701 | 0.038701 | 0.038701 | 0.0 | 3.20 Comm | 0.023929 | 0.023929 | 0.023929 | 0.0 | 1.98 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.09 Other | | 0.0873 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17978 ave 17978 max 17978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17978 Ave neighs/atom = 154.983 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912723 -376.22423 -376.22423 339.56653 -830.17975 -278.77402 2127.6534 -376.22423 0 912800 -376.32861 -376.32861 -88.419203 -14.518713 -126.56926 -124.16963 -376.32861 0 912900 -376.33006 -376.33006 -7.9494179 1.7068902 -12.0543 -13.500844 -376.33006 0 913000 -376.3301 -376.3301 -2.1182987 -0.87259627 -1.4512891 -4.0310107 -376.3301 0 913100 -376.3301 -376.3301 -0.010464879 -0.0027693863 -0.0093078762 -0.019317374 -376.3301 0 913200 -376.3301 -376.3301 -0.0015617141 -0.0014684773 -0.0010353629 -0.0021813023 -376.3301 0 913300 -376.3301 -376.3301 -4.3735285e-06 -6.0596975e-06 -4.6574393e-06 -2.4034487e-06 -376.3301 0 913365 -376.3301 -376.3301 3.2301179e-07 2.8368493e-07 3.0119804e-07 3.8415239e-07 -376.3301 0 Loop time of 0.71744 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.224228712 -376.330098126 -376.330098126 Force two-norm initial, final = 3.24702 8.06988e-10 Force max component initial, final = 2.75432 4.96101e-10 Final line search alpha, max atom move = 1 4.96101e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65314 | 0.65314 | 0.65314 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013583 | 0.013583 | 0.013583 | 0.0 | 1.89 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.10 Other | | 0.04985 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913365 -376.1184 -376.1184 -132.31311 -1043.6261 -554.95681 1201.6436 -376.1184 0 913400 -376.19031 -376.19031 -238.39917 97.503876 -434.3297 -378.37168 -376.19031 0 913500 -376.19465 -376.19465 31.051453 15.878898 26.986644 50.288818 -376.19465 0 913600 -376.19508 -376.19508 -1.1413425 2.4149872 -0.24582069 -5.5931939 -376.19508 0 913700 -376.19509 -376.19509 -0.58271367 -0.6802521 -0.93318959 -0.13469934 -376.19509 0 913800 -376.19509 -376.19509 -0.0037625327 -0.01045024 -0.025790871 0.024953512 -376.19509 0 913900 -376.19509 -376.19509 -0.010620185 -0.011037667 -0.011824065 -0.008998821 -376.19509 0 913962 -376.19509 -376.19509 -0.013906312 -0.029780192 -0.0078088438 -0.0041298993 -376.19509 0 Loop time of 0.724758 on 1 procs for 597 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 = -376.118397334 -376.195094144 -376.195094144 Force two-norm initial, final = 2.38983 4.46326e-05 Force max component initial, final = 1.55708 3.85683e-05 Final line search alpha, max atom move = 1 3.85683e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65585 | 0.65585 | 0.65585 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 1.84 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.10 Other | | 0.05471 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17584 ave 17584 max 17584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17584 Ave neighs/atom = 151.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913962 -375.94466 -375.94466 -130.50734 -761.95458 -204.60458 575.03714 -375.94466 0 914000 -375.99767 -375.99767 -30.456225 -23.964824 -97.815463 30.411613 -375.99767 0 914100 -376.01004 -376.01004 -14.67166 -106.87812 -14.76939 77.632528 -376.01004 0 914200 -376.01047 -376.01047 3.8485302 1.607539 58.335312 -48.39726 -376.01047 0 914300 -376.01058 -376.01058 2.0391424 1.7748597 1.5560971 2.7864703 -376.01058 0 914400 -376.01058 -376.01058 -0.2051899 0.37481562 -0.71992544 -0.27045988 -376.01058 0 914500 -376.01058 -376.01058 -0.054763284 -0.046992499 -0.084608356 -0.032688997 -376.01058 0 914600 -376.01058 -376.01058 -0.0012375411 -0.0029020579 -0.00050935639 -0.000301209 -376.01058 0 914700 -376.01058 -376.01058 0.00013086146 0.00015172232 0.00013382695 0.00010703512 -376.01058 0 914745 -376.01058 -376.01058 -4.4339443e-06 -1.6066826e-05 5.1809577e-06 -2.4159649e-06 -376.01058 0 Loop time of 0.914891 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.944656667 -376.010584324 -376.010584324 Force two-norm initial, final = 1.44963 2.30061e-08 Force max component initial, final = 0.986533 2.08103e-08 Final line search alpha, max atom move = 1 2.08103e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8295 | 0.8295 | 0.8295 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019864 | 0.019864 | 0.019864 | 0.0 | 2.17 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.10 Other | | 0.0644 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17622 ave 17622 max 17622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17622 Ave neighs/atom = 151.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914745 -375.73599 -375.73599 -16.625471 142.59227 167.88262 -360.3513 -375.73599 0 914800 -375.86302 -375.86302 -298.25988 -179.41644 -532.97716 -182.38605 -375.86302 0 914900 -375.88211 -375.88211 -1.2526546 7.7191101 -21.357309 9.8802353 -375.88211 0 915000 -375.88248 -375.88248 45.086551 52.951731 30.423679 51.884243 -375.88248 0 915100 -375.88252 -375.88252 -0.043204814 -1.3021627 -1.6964227 2.868971 -375.88252 0 915200 -375.88252 -375.88252 0.026404447 0.068888562 -0.052388871 0.062713652 -375.88252 0 915300 -375.88252 -375.88252 -0.0031722129 -0.00018238594 -0.0076728422 -0.0016614106 -375.88252 0 915400 -375.88252 -375.88252 -1.6156874e-05 9.1897513e-05 -1.6716346e-05 -0.00012365179 -375.88252 0 915500 -375.88252 -375.88252 2.9912615e-07 1.8608883e-07 3.1221559e-07 3.9907403e-07 -375.88252 0 915584 -375.88252 -375.88252 -1.6183909e-09 -2.4603677e-09 1.0974645e-09 -3.4922696e-09 -375.88252 0 Loop time of 0.993319 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.735994713 -375.882516249 -375.882516249 Force two-norm initial, final = 0.84999 8.62031e-12 Force max component initial, final = 0.466585 4.5266e-12 Final line search alpha, max atom move = 1 4.5266e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87969 | 0.87969 | 0.87969 | 0.0 | 88.56 Neigh | 0.024977 | 0.024977 | 0.024977 | 0.0 | 2.51 Comm | 0.020048 | 0.020048 | 0.020048 | 0.0 | 2.02 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.10 Other | | 0.0674 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17896 ave 17896 max 17896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17896 Ave neighs/atom = 154.276 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915584 -375.83871 -375.83871 -191.41342 217.95518 135.45073 -927.64617 -375.83871 0 915600 -375.92719 -375.92719 -16.150778 349.71019 -435.2056 37.04308 -375.92719 0 915700 -375.96472 -375.96472 19.163273 41.965976 37.826163 -22.30232 -375.96472 0 915800 -375.96498 -375.96498 -5.9901346 -11.646852 -6.7437875 0.42023541 -375.96498 0 915900 -375.965 -375.965 0.94339084 1.3035731 -1.8843664 3.4109658 -375.965 0 916000 -375.965 -375.965 0.10741128 0.059303571 0.16435985 0.098570409 -375.965 0 916089 -375.965 -375.965 -0.00018632497 -0.00046734623 -0.00031969106 0.00022806238 -375.965 0 Loop time of 0.585858 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.838705811 -375.965002558 -375.965002558 Force two-norm initial, final = 1.51981 1.09401e-06 Force max component initial, final = 1.20121 6.04518e-07 Final line search alpha, max atom move = 1 6.04518e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5352 | 0.5352 | 0.5352 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010679 | 0.010679 | 0.010679 | 0.0 | 1.82 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.10 Other | | 0.03929 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17700 ave 17700 max 17700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17700 Ave neighs/atom = 152.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916089 -376.03712 -376.03712 -189.72895 1039.0297 107.05825 -1715.2748 -376.03712 0 916100 -376.11147 -376.11147 441.95263 81.697295 815.30052 428.86009 -376.11147 0 916200 -376.12394 -376.12394 18.997402 -52.428636 33.856954 75.563889 -376.12394 0 916300 -376.12419 -376.12419 -14.797071 -5.7092283 -19.578591 -19.103394 -376.12419 0 916400 -376.12422 -376.12422 -0.13434953 -0.13392246 -0.12923115 -0.13989499 -376.12422 0 916500 -376.12422 -376.12422 0.012216114 0.011342968 0.014384222 0.010921151 -376.12422 0 916600 -376.12422 -376.12422 -0.00017878055 -0.00015671378 -0.00023034747 -0.00014928039 -376.12422 0 916700 -376.12422 -376.12422 1.2083482e-07 3.0422189e-07 -2.9882763e-07 3.571102e-07 -376.12422 0 916800 -376.12422 -376.12422 -1.1445254e-09 -6.7850419e-09 -1.9819766e-09 5.3334422e-09 -376.12422 0 916812 -376.12422 -376.12422 3.5595267e-10 3.8702274e-10 1.7477857e-10 5.0605668e-10 -376.12422 0 Loop time of 0.842081 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 = -376.03712163 -376.124223803 -376.124223803 Force two-norm initial, final = 2.77481 4.22708e-12 Force max component initial, final = 2.21943 1.63639e-12 Final line search alpha, max atom move = 1 1.63639e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76375 | 0.76375 | 0.76375 | 0.0 | 90.70 Neigh | 0.0026042 | 0.0026042 | 0.0026042 | 0.0 | 0.31 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 1.89 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.10 Other | | 0.05871 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18036 ave 18036 max 18036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18036 Ave neighs/atom = 155.483 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916812 -376.15122 -376.15122 -127.05702 1200.9907 266.8014 -1848.9631 -376.15122 0 916900 -376.26976 -376.26976 -2.4373999 -69.089711 66.49458 -4.7170679 -376.26976 0 917000 -376.27433 -376.27433 11.721575 5.2123426 32.113571 -2.1611887 -376.27433 0 917100 -376.27593 -376.27593 0.65725809 4.5378088 -5.7487342 3.1826996 -376.27593 0 917200 -376.27598 -376.27598 -1.4464796 -2.5359595 -1.5498752 -0.25360398 -376.27598 0 917300 -376.27599 -376.27599 0.24045218 0.047435975 0.4546045 0.21931606 -376.27599 0 917400 -376.27599 -376.27599 0.10893615 0.49451133 -0.023485598 -0.14421727 -376.27599 0 917500 -376.27599 -376.27599 0.075285032 -0.026740833 0.10920391 0.14339201 -376.27599 0 917600 -376.27599 -376.27599 0.016780858 0.015864871 0.021809803 0.012667901 -376.27599 0 917635 -376.27599 -376.27599 -0.00057628508 -9.0761289e-05 -6.7438739e-05 -0.0015706552 -376.27599 0 Loop time of 1.01948 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.151220849 -376.275986132 -376.275986132 Force two-norm initial, final = 3.09668 2.7534e-06 Force max component initial, final = 2.38921 2.03498e-06 Final line search alpha, max atom move = 1 2.03498e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88423 | 0.88423 | 0.88423 | 0.0 | 86.73 Neigh | 0.034781 | 0.034781 | 0.034781 | 0.0 | 3.41 Comm | 0.019914 | 0.019914 | 0.019914 | 0.0 | 1.95 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.10 Other | | 0.07935 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17660 ave 17660 max 17660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17660 Ave neighs/atom = 152.241 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917635 -376.2958 -376.2958 -267.81127 724.91557 454.70053 -1983.0499 -376.2958 0 917700 -376.4467 -376.4467 -40.845918 34.782708 19.211037 -176.5315 -376.4467 0 917800 -376.44749 -376.44749 -5.3981924 -1.7905915 -2.8640596 -11.539926 -376.44749 0 917900 -376.44761 -376.44761 -1.0014028 -0.82245593 -2.1740129 -0.0077395314 -376.44761 0 918000 -376.44761 -376.44761 0.29382173 0.20333632 0.42237934 0.25574953 -376.44761 0 918100 -376.44761 -376.44761 0.00052505384 0.00049019679 -0.00039935015 0.0014843149 -376.44761 0 918200 -376.44761 -376.44761 3.0535511e-07 7.3930693e-07 1.3588758e-07 4.0870831e-08 -376.44761 0 918299 -376.44761 -376.44761 6.9147107e-09 1.1791731e-08 5.9106097e-09 3.0417909e-09 -376.44761 0 Loop time of 0.777826 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.295801308 -376.447610698 -376.447610698 Force two-norm initial, final = 3.10104 1.87794e-11 Force max component initial, final = 2.55602 1.51771e-11 Final line search alpha, max atom move = 1 1.51771e-11 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70946 | 0.70946 | 0.70946 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014212 | 0.014212 | 0.014212 | 0.0 | 1.83 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.10 Other | | 0.05326 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918299 -376.40331 -376.40331 76.980027 871.85118 527.60765 -1168.5187 -376.40331 0 918300 -376.41111 -376.41111 -492.7385 -499.44961 -1201.3054 222.53949 -376.41111 0 918400 -376.6024 -376.6024 -11.177664 8.0173977 -63.332452 21.782063 -376.6024 0 918500 -376.6025 -376.6025 -0.90714931 -1.3751456 -0.35784608 -0.98845626 -376.6025 0 918600 -376.60251 -376.60251 -0.50180241 -0.93685861 0.03496163 -0.60351026 -376.60251 0 918700 -376.60251 -376.60251 0.18578457 0.31875299 0.35014079 -0.11154006 -376.60251 0 918800 -376.60251 -376.60251 -0.00080863011 -0.0007767879 -0.0011282524 -0.00052085005 -376.60251 0 918864 -376.60251 -376.60251 -3.2230039e-05 -2.7055303e-05 7.5402635e-05 -0.00014503745 -376.60251 0 Loop time of 0.663355 on 1 procs for 565 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.40331344 -376.602507393 -376.602507393 Force two-norm initial, final = 2.51313 2.73692e-07 Force max component initial, final = 1.50434 1.86792e-07 Final line search alpha, max atom move = 1 1.86792e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60503 | 0.60503 | 0.60503 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01222 | 0.01222 | 0.01222 | 0.0 | 1.84 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.10 Other | | 0.04531 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918864 -376.54658 -376.54658 350.77332 872.03825 455.46241 -275.18069 -376.54658 0 918900 -376.75536 -376.75536 -61.547564 -33.545056 -146.6678 -4.429831 -376.75536 0 919000 -376.76251 -376.76251 -4.4244788 -11.363436 36.970114 -38.880115 -376.76251 0 919100 -376.76324 -376.76324 4.0557204 5.7323679 0.39615705 6.0386362 -376.76324 0 919200 -376.76326 -376.76326 -0.43327913 -0.80238907 -0.8516402 0.35419188 -376.76326 0 919300 -376.76326 -376.76326 0.095334191 0.59208235 0.34193571 -0.64801549 -376.76326 0 919400 -376.76326 -376.76326 -0.0046479017 -0.020324191 8.2609435e-05 0.0062978765 -376.76326 0 919500 -376.76326 -376.76326 -2.1648091e-05 0.00085539862 -0.00098549281 6.5149913e-05 -376.76326 0 919539 -376.76326 -376.76326 1.5129792e-05 9.4562093e-06 1.9182718e-05 1.6750447e-05 -376.76326 0 Loop time of 0.810976 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 = -376.546578366 -376.763257524 -376.763257524 Force two-norm initial, final = 2.10635 7.8122e-08 Force max component initial, final = 1.12226 3.5374e-08 Final line search alpha, max atom move = 1 3.5374e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73751 | 0.73751 | 0.73751 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 1.85 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.10 Other | | 0.05752 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919539 -376.70354 -376.70354 -60.344904 -494.23476 233.21807 79.98198 -376.70354 0 919600 -376.89196 -376.89196 -11.557429 -23.79305 8.0347789 -18.914015 -376.89196 0 919700 -376.89284 -376.89284 -8.5634738 -8.4583866 -1.5615031 -15.670532 -376.89284 0 919800 -376.89291 -376.89291 -3.5097175 -6.192499 -6.6261187 2.2894651 -376.89291 0 919900 -376.89291 -376.89291 -0.2558939 -0.21556516 -0.32356614 -0.22855041 -376.89291 0 919970 -376.89291 -376.89291 -0.013656958 -0.030931397 0.015560939 -0.025600416 -376.89291 0 Loop time of 0.4913 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.703540098 -376.892912251 -376.892912251 Force two-norm initial, final = 1.78251 5.6041e-05 Force max component initial, final = 0.636438 3.98965e-05 Final line search alpha, max atom move = 1 3.98965e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44813 | 0.44813 | 0.44813 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091541 | 0.0091541 | 0.0091541 | 0.0 | 1.86 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.10 Other | | 0.03344 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919970 -376.77482 -376.77482 61.944125 -972.01935 32.974457 1124.8773 -376.77482 0 920000 -376.95692 -376.95692 20.133138 34.308532 199.03841 -172.94753 -376.95692 0 920100 -376.96407 -376.96407 56.958302 56.092354 115.48172 -0.69917122 -376.96407 0 920200 -376.96481 -376.96481 -5.2043223 2.51676 -19.801993 1.6722656 -376.96481 0 920300 -376.96485 -376.96485 -3.8791524 -3.6154289 -7.1019303 -0.92009804 -376.96485 0 920400 -376.96485 -376.96485 -0.11837313 -0.12516162 -0.33113984 0.10118206 -376.96485 0 920500 -376.96485 -376.96485 -0.1179999 -0.13249957 -0.054163219 -0.16733691 -376.96485 0 920600 -376.96485 -376.96485 -0.012558947 0.014527619 -0.011592498 -0.040611963 -376.96485 0 920700 -376.96485 -376.96485 -0.0026817348 0.0166286 -0.0073792323 -0.017294572 -376.96485 0 920800 -376.96485 -376.96485 -2.8970799e-07 -1.996136e-06 1.6561843e-06 -5.2917224e-07 -376.96485 0 920900 -376.96485 -376.96485 6.5273021e-09 4.2979956e-09 7.6200836e-10 1.4521902e-08 -376.96485 0 920951 -376.96485 -376.96485 -2.9576179e-09 -6.3534508e-09 -2.5683853e-09 4.8982402e-11 -376.96485 0 Loop time of 1.15811 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.774823612 -376.964849324 -376.964849324 Force two-norm initial, final = 2.46451 9.45151e-12 Force max component initial, final = 1.4477 8.20487e-12 Final line search alpha, max atom move = 1 8.20487e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0582 | 1.0582 | 1.0582 | 0.0 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021016 | 0.021016 | 0.021016 | 0.0 | 1.81 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.11 Other | | 0.0775 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920951 -376.80035 -376.80035 86.733065 -1259.1528 -7.5556336 1526.9076 -376.80035 0 921000 -376.94477 -376.94477 -226.19647 -230.21138 -366.22679 -82.151257 -376.94477 0 921100 -376.94648 -376.94648 -3.044507 -10.312746 -4.2590072 5.4382319 -376.94648 0 921200 -376.94655 -376.94655 -1.4138539 -2.0871873 -1.2351059 -0.91926856 -376.94655 0 921300 -376.94655 -376.94655 -0.15828759 0.26203332 -0.33542654 -0.40146954 -376.94655 0 921400 -376.94655 -376.94655 0.049487867 0.075904291 0.018719794 0.053839518 -376.94655 0 921500 -376.94655 -376.94655 -0.00071446751 0.0016668431 -0.0039184641 0.00010821846 -376.94655 0 921600 -376.94655 -376.94655 -0.00021464238 -0.0019761923 0.0017272059 -0.00039494074 -376.94655 0 921604 -376.94655 -376.94655 0.0042014813 0.0033848347 0.0028460768 0.0063735325 -376.94655 0 Loop time of 0.763721 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.800354974 -376.946552168 -376.946552168 Force two-norm initial, final = 2.88717 1.01465e-05 Force max component initial, final = 1.96576 8.17593e-06 Final line search alpha, max atom move = 1 8.17593e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69199 | 0.69199 | 0.69199 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014148 | 0.014148 | 0.014148 | 0.0 | 1.85 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.10 Other | | 0.05667 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921604 -376.73381 -376.73381 426.13251 -852.0462 120.81766 2009.6261 -376.73381 0 921700 -376.85781 -376.85781 9.7741888 19.941884 -10.683383 20.064065 -376.85781 0 921800 -376.86095 -376.86095 -13.997908 -69.905735 44.089625 -16.177613 -376.86095 0 921900 -376.86197 -376.86197 -24.445654 -29.679289 -33.455093 -10.202579 -376.86197 0 922000 -376.8621 -376.8621 2.5163462 1.4335964 3.1294207 2.9860215 -376.8621 0 922100 -376.8621 -376.8621 -0.41193812 -0.93618218 0.13088203 -0.43051421 -376.8621 0 922200 -376.8621 -376.8621 0.14294578 0.23171672 0.17553223 0.021588402 -376.8621 0 922300 -376.8621 -376.8621 0.032448184 0.072156491 -0.026092836 0.051280898 -376.8621 0 922338 -376.8621 -376.8621 -0.014669279 -0.015765135 -0.0095100862 -0.018732615 -376.8621 0 Loop time of 0.852881 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.733814069 -376.862102585 -376.862102585 Force two-norm initial, final = 3.05421 3.48779e-05 Force max component initial, final = 2.58492 2.4042e-05 Final line search alpha, max atom move = 1 2.4042e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7769 | 0.7769 | 0.7769 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015863 | 0.015863 | 0.015863 | 0.0 | 1.86 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.10 Other | | 0.05913 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17786 ave 17786 max 17786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17786 Ave neighs/atom = 153.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922338 -376.69718 -376.69718 479.53028 -921.81082 293.21264 2067.189 -376.69718 0 922400 -376.7991 -376.7991 -233.26397 -334.34626 -553.85277 188.40712 -376.7991 0 922500 -376.80525 -376.80525 -2.596334 21.629611 -7.0606999 -22.357912 -376.80525 0 922600 -376.80543 -376.80543 -9.168027 -15.359001 -11.482338 -0.66274164 -376.80543 0 922700 -376.80545 -376.80545 -0.40715376 -0.21908073 -0.52192728 -0.48045327 -376.80545 0 922800 -376.80545 -376.80545 -0.0072533649 -0.0074526713 -0.0069845559 -0.0073228676 -376.80545 0 922900 -376.80545 -376.80545 4.864306e-07 -3.2544135e-06 -1.6046601e-05 2.0760307e-05 -376.80545 0 923000 -376.80545 -376.80545 1.0413924e-05 3.2425829e-06 9.8376707e-06 1.8161518e-05 -376.80545 0 923100 -376.80545 -376.80545 -1.8191367e-08 -1.0256362e-07 3.2751782e-08 1.5237732e-08 -376.80545 0 923173 -376.80545 -376.80545 8.3517995e-09 1.528177e-08 9.6290713e-09 1.4455679e-10 -376.80545 0 Loop time of 0.962062 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.697179305 -376.805448583 -376.805448583 Force two-norm initial, final = 3.09272 3.52497e-11 Force max component initial, final = 2.66158 1.97214e-11 Final line search alpha, max atom move = 1 1.97214e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87615 | 0.87615 | 0.87615 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017851 | 0.017851 | 0.017851 | 0.0 | 1.86 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.11 Other | | 0.06685 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923173 -376.72378 -376.72378 250.03993 -884.53556 -12.084873 1646.7402 -376.72378 0 923200 -376.78114 -376.78114 258.55695 272.75327 17.914703 485.00288 -376.78114 0 923300 -376.79563 -376.79563 24.75782 37.518441 55.825722 -19.070704 -376.79563 0 923400 -376.79625 -376.79625 -1.7732115 -4.256345 -0.60636971 -0.45691966 -376.79625 0 923500 -376.79628 -376.79628 -0.49549746 0.0050835802 0.1718882 -1.6634642 -376.79628 0 923600 -376.79628 -376.79628 -0.064173322 -0.41172023 -0.1389684 0.35816866 -376.79628 0 923700 -376.79628 -376.79628 -0.014684466 0.0088955366 -0.030571113 -0.02237782 -376.79628 0 923756 -376.79628 -376.79628 -0.0020480026 -0.0020573538 -0.0033370351 -0.00074961901 -376.79628 0 Loop time of 0.679147 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.723779947 -376.796283306 -376.796283306 Force two-norm initial, final = 2.54256 6.47758e-06 Force max component initial, final = 2.12221 4.29947e-06 Final line search alpha, max atom move = 1 4.29947e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61918 | 0.61918 | 0.61918 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012517 | 0.012517 | 0.012517 | 0.0 | 1.84 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.10 Other | | 0.04666 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923756 -376.80279 -376.80279 608.34388 68.405721 184.74437 1571.8815 -376.80279 0 923800 -376.84383 -376.84383 -50.053449 -61.80045 -48.636424 -39.723475 -376.84383 0 923900 -376.84836 -376.84836 -40.265033 -7.1142513 -44.59246 -69.088387 -376.84836 0 924000 -376.84851 -376.84851 3.2185368 1.7872817 3.2431678 4.625161 -376.84851 0 924100 -376.84852 -376.84852 0.36633054 0.11920212 0.54275587 0.43703365 -376.84852 0 924200 -376.84852 -376.84852 -0.029657794 -0.086567799 -0.011977221 0.0095716382 -376.84852 0 924300 -376.84852 -376.84852 -0.010879787 0.0076499698 -0.010550171 -0.029739159 -376.84852 0 924400 -376.84852 -376.84852 -0.021888911 0.0065816339 -0.0391721 -0.033076267 -376.84852 0 924428 -376.84852 -376.84852 -0.0019751458 0.0022102526 -0.0021528154 -0.0059828744 -376.84852 0 Loop time of 0.769454 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.802789739 -376.848518806 -376.848518806 Force two-norm initial, final = 2.17172 1.68986e-05 Force max component initial, final = 2.02543 7.70546e-06 Final line search alpha, max atom move = 1 7.70546e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6922 | 0.6922 | 0.6922 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024061 | 0.024061 | 0.024061 | 0.0 | 3.13 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.11 Other | | 0.05225 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924428 -376.92287 -376.92287 660.00637 557.39294 223.56387 1199.0623 -376.92287 0 924500 -376.95952 -376.95952 86.644982 99.310464 86.809668 73.814813 -376.95952 0 924600 -376.9603 -376.9603 -9.9593 -14.974826 -1.4597112 -13.443363 -376.9603 0 924700 -376.96033 -376.96033 -0.41968302 0.10875303 -0.26513526 -1.1026668 -376.96033 0 924800 -376.96034 -376.96034 -0.086268845 -0.085748264 -0.096860111 -0.076198158 -376.96034 0 924900 -376.96034 -376.96034 -0.0037290427 -0.0039757691 -0.0028877146 -0.0043236442 -376.96034 0 925000 -376.96034 -376.96034 1.6668932e-06 4.3157634e-06 -1.5278721e-05 1.5963638e-05 -376.96034 0 925040 -376.96034 -376.96034 7.2621253e-07 8.982703e-07 -1.3932902e-06 2.6736575e-06 -376.96034 0 Loop time of 0.683572 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.922874184 -376.960337835 -376.960337835 Force two-norm initial, final = 1.86907 4.13798e-09 Force max component initial, final = 1.54618 3.44902e-09 Final line search alpha, max atom move = 1 3.44902e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62533 | 0.62533 | 0.62533 | 0.0 | 91.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012501 | 0.012501 | 0.012501 | 0.0 | 1.83 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.04493 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925040 -376.9902 -376.9902 648.37939 1031.5505 -15.911936 929.49961 -376.9902 0 925100 -377.03648 -377.03648 -50.85894 -45.247512 29.289945 -136.61925 -377.03648 0 925200 -377.03708 -377.03708 -18.657911 -27.413661 12.321652 -40.881724 -377.03708 0 925300 -377.03713 -377.03713 0.43112058 -1.4606122 1.0291093 1.7248646 -377.03713 0 925400 -377.03713 -377.03713 -0.034593 0.14184273 -0.0046135223 -0.24100821 -377.03713 0 925500 -377.03713 -377.03713 0.019655633 0.042741342 -0.046110886 0.062336442 -377.03713 0 925600 -377.03713 -377.03713 0.016704314 -0.034259781 0.0062580064 0.078114718 -377.03713 0 925700 -377.03713 -377.03713 0.0013518259 0.0083127527 -0.00041257616 -0.0038446989 -377.03713 0 925711 -377.03713 -377.03713 -0.01222595 -0.018236058 -0.019796308 0.0013545163 -377.03713 0 Loop time of 0.739856 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.990202193 -377.037134718 -377.037134718 Force two-norm initial, final = 1.92403 3.61547e-05 Force max component initial, final = 1.33201 2.56268e-05 Final line search alpha, max atom move = 1 2.56268e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67536 | 0.67536 | 0.67536 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013756 | 0.013756 | 0.013756 | 0.0 | 1.86 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.10 Other | | 0.04987 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17652 ave 17652 max 17652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17652 Ave neighs/atom = 152.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925711 -376.95757 -376.95757 531.23521 1063.3096 -85.626142 616.02223 -376.95757 0 925800 -377.0241 -377.0241 8.8497133 8.8638978 12.009404 5.6758383 -377.0241 0 925900 -377.02413 -377.02413 -1.7964588 -1.1788754 -2.2232443 -1.9872567 -377.02413 0 926000 -377.02413 -377.02413 -0.71778995 -0.7095356 -0.33670773 -1.1071265 -377.02413 0 926100 -377.02413 -377.02413 -0.25713065 -1.6053565 0.74208794 0.091876642 -377.02413 0 926200 -377.02413 -377.02413 0.037933276 -0.021713861 0.048393372 0.087120317 -377.02413 0 926300 -377.02413 -377.02413 0.0053021011 0.0053817251 0.0067441314 0.0037804468 -377.02413 0 926400 -377.02413 -377.02413 7.0672522e-05 -6.2951471e-06 0.00012098823 9.7324484e-05 -377.02413 0 926419 -377.02413 -377.02413 -5.8762021e-07 -6.1772241e-06 1.727779e-05 -1.2863426e-05 -377.02413 0 Loop time of 0.802222 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.957567734 -377.02412926 -377.02412926 Force two-norm initial, final = 1.75197 1.19387e-07 Force max component initial, final = 1.37567 3.61481e-08 Final line search alpha, max atom move = 1 3.61481e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73015 | 0.73015 | 0.73015 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015509 | 0.015509 | 0.015509 | 0.0 | 1.93 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.10 Other | | 0.05565 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 152.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926419 -376.79328 -376.79328 670.78735 1403.4225 174.06178 434.87782 -376.79328 0 926500 -376.90531 -376.90531 78.889432 138.97831 -29.408998 127.09899 -376.90531 0 926600 -376.90643 -376.90643 1.5592415 2.4779463 -1.8899496 4.0897276 -376.90643 0 926700 -376.90652 -376.90652 0.76372974 0.67331603 0.90624946 0.71162373 -376.90652 0 926800 -376.90652 -376.90652 0.069331631 0.11360384 -0.15630353 0.25069459 -376.90652 0 926900 -376.90652 -376.90652 0.00060769957 0.005108158 0.0033392536 -0.0066243129 -376.90652 0 926967 -376.90652 -376.90652 0.00016838225 7.8694456e-05 0.00019660774 0.00022984457 -376.90652 0 Loop time of 0.636756 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.793279219 -376.906522926 -376.906522926 Force two-norm initial, final = 2.09407 4.09126e-07 Force max component initial, final = 1.81817 2.98572e-07 Final line search alpha, max atom move = 1 2.98572e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57215 | 0.57215 | 0.57215 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011964 | 0.011964 | 0.011964 | 0.0 | 1.88 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.11 Other | | 0.05184 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926967 -376.53247 -376.53247 602.39517 982.88418 191.55251 632.74881 -376.53247 0 927000 -376.67393 -376.67393 -435.73794 -295.14036 -959.82264 -52.250818 -376.67393 0 927100 -377.01975 -377.01975 -84.492625 228.87535 -255.87425 -226.47897 -377.01975 0 927200 -377.03119 -377.03119 -105.15868 -240.98404 125.43578 -199.92777 -377.03119 0 927300 -377.03272 -377.03272 -5.9138339 -5.7792168 -9.3105316 -2.6517534 -377.03272 0 927400 -377.03277 -377.03277 0.76691099 -0.83043183 5.7511913 -2.6200265 -377.03277 0 927500 -377.03278 -377.03278 -0.69217762 -0.58651416 -1.0511767 -0.438842 -377.03278 0 927600 -377.03278 -377.03278 -0.11813196 -0.088352205 -0.11559026 -0.15045343 -377.03278 0 927700 -377.03278 -377.03278 -0.058388724 -0.20105582 0.16618139 -0.14029174 -377.03278 0 927800 -377.03278 -377.03278 -0.0024845463 -0.0041145502 0.0005582968 -0.0038973855 -377.03278 0 927873 -377.03278 -377.03278 0.00035255093 0.00058997243 -8.5398282e-05 0.00055307865 -377.03278 0 Loop time of 1.1138 on 1 procs for 906 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 = -376.53247315 -377.032784478 -377.032784478 Force two-norm initial, final = 1.88229 2.42068e-06 Force max component initial, final = 1.27457 7.82346e-07 Final line search alpha, max atom move = 1 7.82346e-07 Iterations, force evaluations = 906 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95495 | 0.95495 | 0.95495 | 0.0 | 85.74 Neigh | 0.053473 | 0.053473 | 0.053473 | 0.0 | 4.80 Comm | 0.030793 | 0.030793 | 0.030793 | 0.0 | 2.76 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.10 Other | | 0.07328 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17310 ave 17310 max 17310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17310 Ave neighs/atom = 149.224 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927873 -376.64155 -376.64155 660.35292 537.87566 54.744533 1388.4386 -376.64155 0 927900 -376.85202 -376.85202 97.002136 168.22479 186.38876 -63.60714 -376.85202 0 928000 -376.86145 -376.86145 -35.116986 -53.719655 -32.188846 -19.442458 -376.86145 0 928100 -376.86199 -376.86199 0.49652069 -7.4693165 -2.2804473 11.239326 -376.86199 0 928200 -376.86202 -376.86202 -0.98091129 -5.2704883 1.3272233 1.0005311 -376.86202 0 928300 -376.86202 -376.86202 0.12840061 -0.064775839 0.12109942 0.32887824 -376.86202 0 928400 -376.86202 -376.86202 0.16800842 0.088830231 0.10390267 0.31129236 -376.86202 0 928500 -376.86202 -376.86202 0.085496621 -0.06345847 0.17827552 0.14167281 -376.86202 0 928600 -376.86202 -376.86202 0.0067406081 0.035695207 -0.063796683 0.0483233 -376.86202 0 928700 -376.86202 -376.86202 0.00017898003 0.00068736169 -0.00068587002 0.00053544842 -376.86202 0 928800 -376.86202 -376.86202 1.3171395e-06 1.7975194e-06 1.3912307e-06 7.6266837e-07 -376.86202 0 928900 -376.86202 -376.86202 8.0544021e-09 7.2698394e-09 -4.2707616e-08 5.9600983e-08 -376.86202 0 928978 -376.86202 -376.86202 -3.2207775e-09 -2.3084051e-09 -5.030965e-09 -2.3229623e-09 -376.86202 0 Loop time of 1.45164 on 1 procs for 1105 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 = -376.641550487 -376.862017192 -376.862017192 Force two-norm initial, final = 2.38393 8.0983e-12 Force max component initial, final = 1.79311 6.49985e-12 Final line search alpha, max atom move = 1 6.49985e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3336 | 1.3336 | 1.3336 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024868 | 0.024868 | 0.024868 | 0.0 | 1.71 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.09 Other | | 0.09164 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928978 -376.38848 -376.38848 695.33804 -292.29579 130.8875 2247.4224 -376.38848 0 929000 -376.59381 -376.59381 22.982822 -219.94068 -414.01111 702.90025 -376.59381 0 929100 -376.59742 -376.59742 4.7985663 13.394416 6.4491428 -5.44786 -376.59742 0 929200 -376.59754 -376.59754 1.5385167 1.511299 1.8944838 1.2097673 -376.59754 0 929300 -376.59754 -376.59754 -0.12266657 -0.061327099 -0.15861434 -0.14805826 -376.59754 0 929400 -376.59754 -376.59754 -0.00028870989 -0.00046908987 -0.0001367377 -0.00026030209 -376.59754 0 929500 -376.59754 -376.59754 -6.7721243e-06 4.2570897e-06 -1.4641284e-05 -9.9321785e-06 -376.59754 0 929600 -376.59754 -376.59754 -5.1636961e-07 -7.5853057e-07 -4.7392485e-07 -3.1665342e-07 -376.59754 0 929700 -376.59754 -376.59754 -2.6407604e-08 -3.2655148e-08 -4.2463492e-08 -4.1041709e-09 -376.59754 0 929800 -376.59754 -376.59754 1.4449265e-09 -5.8171291e-10 4.5306477e-09 3.8584461e-10 -376.59754 0 929852 -376.59754 -376.59754 -4.1313127e-10 -5.9558967e-10 9.4198802e-10 -1.5857922e-09 -376.59754 0 Loop time of 1.08998 on 1 procs for 874 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 = -376.388484041 -376.597540386 -376.597540386 Force two-norm initial, final = 3.32974 3.17327e-12 Force max component initial, final = 2.90313 2.04654e-12 Final line search alpha, max atom move = 1 2.04654e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97347 | 0.97347 | 0.97347 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019151 | 0.019151 | 0.019151 | 0.0 | 1.76 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.10 Other | | 0.09612 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17682 ave 17682 max 17682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17682 Ave neighs/atom = 152.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929852 -376.04552 -376.04552 1204.8378 -257.91415 461.31728 3411.1103 -376.04552 0 929900 -376.24989 -376.24989 98.750511 111.21713 56.78714 128.24726 -376.24989 0 930000 -376.26819 -376.26819 -49.143489 -147.99349 -22.38636 22.949385 -376.26819 0 930100 -376.27513 -376.27513 -14.065141 -33.026395 12.665349 -21.834376 -376.27513 0 930200 -376.27527 -376.27527 1.5511613 -2.1864646 4.2830416 2.5569069 -376.27527 0 930300 -376.27527 -376.27527 0.14433102 -0.04468852 0.77043422 -0.29275265 -376.27527 0 930400 -376.27527 -376.27527 0.10690789 0.048729628 0.068199451 0.2037946 -376.27527 0 930500 -376.27527 -376.27527 -0.0042595382 -0.0022591635 -0.010235501 -0.00028394984 -376.27527 0 930586 -376.27527 -376.27527 4.3000646e-05 0.00047073666 -4.3499886e-05 -0.00029823484 -376.27527 0 Loop time of 1.05246 on 1 procs for 734 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 = -376.045521585 -376.275274663 -376.275274663 Force two-norm initial, final = 4.75366 7.64519e-07 Force max component initial, final = 4.41089 6.0909e-07 Final line search alpha, max atom move = 1 6.0909e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92166 | 0.92166 | 0.92166 | 0.0 | 87.57 Neigh | 0.015268 | 0.015268 | 0.015268 | 0.0 | 1.45 Comm | 0.036671 | 0.036671 | 0.036671 | 0.0 | 3.48 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.08 Other | | 0.07781 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17362 ave 17362 max 17362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17362 Ave neighs/atom = 149.672 Neighbor list builds = 28 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930586 -375.92917 -375.92917 1174.6458 156.44608 477.76523 2889.7261 -375.92917 0 930600 -376.07243 -376.07243 -228.30609 -212.94373 335.43066 -807.40521 -376.07243 0 930700 -376.09215 -376.09215 22.44375 31.659219 -0.14600379 35.818034 -376.09215 0 930800 -376.09228 -376.09228 -0.019739609 0.036463575 -1.1383799 1.0426975 -376.09228 0 930900 -376.09228 -376.09228 -0.013260445 -0.014534635 0.0086669694 -0.033913671 -376.09228 0 931000 -376.09228 -376.09228 1.575975e-05 -2.3551468e-05 3.0767151e-05 4.0063566e-05 -376.09228 0 931096 -376.09228 -376.09228 4.060712e-08 -8.0523635e-08 -1.3261617e-07 3.3496117e-07 -376.09228 0 Loop time of 0.587012 on 1 procs for 510 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 = -375.929172225 -376.092278648 -376.092278648 Force two-norm initial, final = 4.07974 4.82983e-10 Force max component initial, final = 3.74598 4.33892e-10 Final line search alpha, max atom move = 1 4.33892e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52667 | 0.52667 | 0.52667 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010372 | 0.010372 | 0.010372 | 0.0 | 1.77 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.10 Other | | 0.04928 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17566 ave 17566 max 17566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17566 Ave neighs/atom = 151.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931096 -375.8279 -375.8279 903.50133 -24.155665 570.29778 2164.3619 -375.8279 0 931100 -375.86079 -375.86079 -1742.9721 -104.25458 -4590.7895 -533.87237 -375.86079 0 931200 -375.94924 -375.94924 -15.273442 -4.6293 -22.884427 -18.3066 -375.94924 0 931300 -375.94929 -375.94929 0.28474526 -1.2564466 0.92485705 1.1858253 -375.94929 0 931400 -375.94929 -375.94929 0.0025319914 -0.029488361 0.025829157 0.011255178 -375.94929 0 931500 -375.94929 -375.94929 -0.00083873138 -0.0010561204 -0.0016642958 0.00020422203 -375.94929 0 931600 -375.94929 -375.94929 -6.0336254e-06 -3.924363e-06 1.0277516e-06 -1.5204265e-05 -375.94929 0 931667 -375.94929 -375.94929 3.1515172e-07 2.6437713e-06 -7.3657001e-07 -9.6174607e-07 -375.94929 0 Loop time of 0.640959 on 1 procs for 571 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.827897672 -375.949294944 -375.949294944 Force two-norm initial, final = 3.209 4.21523e-09 Force max component initial, final = 2.81081 3.4377e-09 Final line search alpha, max atom move = 1 3.4377e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58449 | 0.58449 | 0.58449 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011967 | 0.011967 | 0.011967 | 0.0 | 1.87 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.11 Other | | 0.04364 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17510 ave 17510 max 17510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17510 Ave neighs/atom = 150.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931667 -375.74494 -375.74494 864.52116 467.30604 598.57598 1527.6815 -375.74494 0 931700 -375.84103 -375.84103 -151.19621 -135.9944 -30.485203 -287.10904 -375.84103 0 931800 -375.8444 -375.8444 0.48782711 2.6667364 1.1127087 -2.3159638 -375.8444 0 931900 -375.84441 -375.84441 -0.7294807 -0.63007153 -0.10361057 -1.45476 -375.84441 0 932000 -375.84441 -375.84441 -0.54690263 -0.68583944 -1.4165792 0.46171077 -375.84441 0 932100 -375.84441 -375.84441 -0.61961588 -0.99590959 -0.79314339 -0.069794661 -375.84441 0 932200 -375.84441 -375.84441 -0.079122482 -0.033842043 -0.26693295 0.063407551 -375.84441 0 932300 -375.84441 -375.84441 -0.012420771 -0.004889852 -0.010288668 -0.022083792 -375.84441 0 932400 -375.84441 -375.84441 -0.0004895468 -0.001650358 0.0037553655 -0.0035736479 -375.84441 0 932500 -375.84441 -375.84441 -2.1449943e-07 1.0877782e-07 -7.6059167e-07 8.3155597e-09 -375.84441 0 932547 -375.84441 -375.84441 2.4986744e-08 4.6962471e-08 -8.5594806e-08 1.1359257e-07 -375.84441 0 Loop time of 0.953946 on 1 procs for 880 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 = -375.744941926 -375.844408486 -375.844408486 Force two-norm initial, final = 2.50975 3.45922e-10 Force max component initial, final = 1.9868 1.4802e-10 Final line search alpha, max atom move = 1 1.4802e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8697 | 0.8697 | 0.8697 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 1.85 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.10 Other | | 0.06541 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17516 ave 17516 max 17516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17516 Ave neighs/atom = 151 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932547 -375.6182 -375.6182 911.85596 1337.4345 472.72478 925.40859 -375.6182 0 932600 -375.72121 -375.72121 -44.090795 -80.632072 -165.63226 113.99195 -375.72121 0 932700 -375.72277 -375.72277 -4.8924842 -9.2967707 -5.7173908 0.33670895 -375.72277 0 932800 -375.72281 -375.72281 1.1439444 1.4394955 1.0775577 0.91477994 -375.72281 0 932900 -375.72281 -375.72281 0.0058671654 -0.14468305 -0.023021744 0.18530629 -375.72281 0 933000 -375.72281 -375.72281 2.0858394e-05 4.6345718e-05 6.4425539e-05 -4.8196075e-05 -375.72281 0 933091 -375.72281 -375.72281 -4.1121063e-06 -3.891547e-06 -4.9571695e-06 -3.4876025e-06 -375.72281 0 Loop time of 0.582712 on 1 procs for 544 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 = -375.61819597 -375.722809079 -375.722809079 Force two-norm initial, final = 2.43062 9.46063e-09 Force max component initial, final = 1.74202 6.46536e-09 Final line search alpha, max atom move = 1 6.46536e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53176 | 0.53176 | 0.53176 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010876 | 0.010876 | 0.010876 | 0.0 | 1.87 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.10 Other | | 0.03936 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17540 ave 17540 max 17540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17540 Ave neighs/atom = 151.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933091 -375.40656 -375.40656 897.14732 1899.1601 466.75928 325.52258 -375.40656 0 933100 -375.4928 -375.4928 2308.6572 2125.8727 2895.8552 1904.2438 -375.4928 0 933200 -375.54606 -375.54606 -21.415607 -47.959368 -55.86114 39.573687 -375.54606 0 933300 -375.54661 -375.54661 -2.5853487 2.8122075 -5.9835379 -4.5847158 -375.54661 0 933400 -375.54663 -375.54663 -0.19116441 -2.3839957 -1.0058997 2.8164023 -375.54663 0 933500 -375.54663 -375.54663 0.0044819766 -0.076802879 0.093320099 -0.0030712902 -375.54663 0 933600 -375.54663 -375.54663 0.00060359945 0.00076213356 0.00092836218 0.0001203026 -375.54663 0 933700 -375.54663 -375.54663 2.7781398e-06 1.07006e-05 -9.4361431e-06 7.0699625e-06 -375.54663 0 933800 -375.54663 -375.54663 1.063688e-07 -1.3839811e-08 1.3123883e-07 2.0170738e-07 -375.54663 0 933894 -375.54663 -375.54663 2.2091074e-08 9.628352e-09 3.3643507e-08 2.3001362e-08 -375.54663 0 Loop time of 0.892815 on 1 procs for 803 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 = -375.406564077 -375.546632457 -375.546632457 Force two-norm initial, final = 2.76759 5.54637e-11 Force max component initial, final = 2.47658 4.39043e-11 Final line search alpha, max atom move = 1 4.39043e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81231 | 0.81231 | 0.81231 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018189 | 0.018189 | 0.018189 | 0.0 | 2.04 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.11 Other | | 0.06119 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17554 ave 17554 max 17554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17554 Ave neighs/atom = 151.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933894 -375.18087 -375.18087 805.26535 1914.4507 268.49821 232.84719 -375.18087 0 933900 -375.30403 -375.30403 1580.6165 1910.5009 1950.5456 880.80298 -375.30403 0 934000 -375.38395 -375.38395 -98.085625 -102.35993 -270.06732 78.170369 -375.38395 0 934100 -375.3856 -375.3856 -32.99273 -21.649415 -12.924074 -64.404702 -375.3856 0 934200 -375.38571 -375.38571 0.085944593 -0.054520186 0.27034885 0.042005114 -375.38571 0 934283 -375.38571 -375.38571 0.00071283765 0.0061445461 0.00066597457 -0.0046720077 -375.38571 0 Loop time of 0.454476 on 1 procs for 389 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.180872513 -375.385710568 -375.385710568 Force two-norm initial, final = 2.83365 1.15866e-05 Force max component initial, final = 2.49877 8.00634e-06 Final line search alpha, max atom move = 1 8.00634e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41543 | 0.41543 | 0.41543 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082676 | 0.0082676 | 0.0082676 | 0.0 | 1.82 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.10 Other | | 0.03023 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17600 ave 17600 max 17600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17600 Ave neighs/atom = 151.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934283 -375.09043 -375.09043 561.2337 1309.3901 122.7337 251.57727 -375.09043 0 934300 -375.2816 -375.2816 -769.29059 -658.59247 -723.45342 -925.82587 -375.2816 0 934400 -375.2997 -375.2997 -4.1406018 2.665415 -13.686156 -1.4010645 -375.2997 0 934500 -375.30027 -375.30027 5.9103605 7.2817067 6.4021372 4.0472376 -375.30027 0 934600 -375.30036 -375.30036 3.9879273 2.9034899 2.4834293 6.5768629 -375.30036 0 934700 -375.30036 -375.30036 0.033609587 0.063814524 -0.025685892 0.062700127 -375.30036 0 934800 -375.30036 -375.30036 0.018562146 0.027180276 0.013049688 0.015456474 -375.30036 0 934900 -375.30036 -375.30036 0.00051637666 0.001098141 -0.00039105385 0.00084204282 -375.30036 0 935000 -375.30036 -375.30036 0.00028015119 0.00024824293 0.0003577995 0.00023441116 -375.30036 0 935100 -375.30036 -375.30036 -1.0965048e-08 -2.6011604e-08 -4.9055078e-08 4.2171538e-08 -375.30036 0 935200 -375.30036 -375.30036 -2.5255133e-08 -3.1539366e-08 -3.963097e-08 -4.5950626e-09 -375.30036 0 935225 -375.30036 -375.30036 4.8780688e-09 -1.0391074e-08 1.3569165e-08 1.1456116e-08 -375.30036 0 Loop time of 1.40412 on 1 procs for 942 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.090433187 -375.300356883 -375.300356883 Force two-norm initial, final = 2.3402 3.54654e-11 Force max component initial, final = 1.70924 1.77135e-11 Final line search alpha, max atom move = 1 1.77135e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2937 | 1.2937 | 1.2937 | 0.0 | 92.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02034 | 0.02034 | 0.02034 | 0.0 | 1.45 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.08 Other | | 0.08874 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935225 -375.06753 -375.06753 -160.2369 -207.19892 -97.271704 -176.24006 -375.06753 0 935300 -375.25711 -375.25711 -8.7153827 -89.902745 40.87811 22.878486 -375.25711 0 935400 -375.25912 -375.25912 47.605523 33.209614 76.129976 33.47698 -375.25912 0 935500 -375.25939 -375.25939 2.3099917 1.3314424 3.5186897 2.0798431 -375.25939 0 935600 -375.25939 -375.25939 -0.018885971 -0.032051615 -0.033529848 0.0089235494 -375.25939 0 935700 -375.25939 -375.25939 -0.015017884 -0.015879474 -0.023696895 -0.005477281 -375.25939 0 935800 -375.25939 -375.25939 -8.5555306e-05 -0.00037012999 0.00021258167 -9.9117596e-05 -375.25939 0 935900 -375.25939 -375.25939 -1.7614896e-05 -1.8958096e-05 -2.7725858e-05 -6.1607346e-06 -375.25939 0 936000 -375.25939 -375.25939 5.3155267e-07 4.7202873e-08 1.6784658e-06 -1.3101066e-07 -375.25939 0 936070 -375.25939 -375.25939 -1.0537701e-08 -2.0007414e-08 -1.3585246e-08 1.9795576e-09 -375.25939 0 Loop time of 0.929747 on 1 procs for 845 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 = -375.067532933 -375.259390969 -375.259390969 Force two-norm initial, final = 1.75232 3.6482e-11 Force max component initial, final = 1.08157 2.62168e-11 Final line search alpha, max atom move = 1 2.62168e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84747 | 0.84747 | 0.84747 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017409 | 0.017409 | 0.017409 | 0.0 | 1.87 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.10 Other | | 0.06378 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936070 -375.08561 -375.08561 -109.17087 -17.298261 -100.70131 -209.51304 -375.08561 0 936100 -375.22967 -375.22967 225.44832 197.42019 308.12384 170.80093 -375.22967 0 936200 -375.23495 -375.23495 -5.6564494 -33.146022 -19.699391 35.876066 -375.23495 0 936300 -375.23552 -375.23552 -8.0457186 -15.009394 -8.0172514 -1.1105104 -375.23552 0 936400 -375.2356 -375.2356 -2.0863971 0.84092869 -0.18361559 -6.9165044 -375.2356 0 936500 -375.2356 -375.2356 0.75833265 0.63123416 0.74225084 0.90151296 -375.2356 0 936600 -375.2356 -375.2356 0.24529053 0.26963189 0.43858339 0.027656306 -375.2356 0 936700 -375.2356 -375.2356 0.11290863 0.22238929 0.30384433 -0.18750774 -375.2356 0 936800 -375.2356 -375.2356 0.14278669 0.038525558 0.45434358 -0.064509068 -375.2356 0 936900 -375.2356 -375.2356 0.00083052906 0.0022135978 -0.0030556222 0.0033336116 -375.2356 0 937000 -375.2356 -375.2356 0.0001529971 2.3437489e-05 0.0001413334 0.00029422041 -375.2356 0 937058 -375.2356 -375.2356 -1.9433602e-05 -1.666614e-05 -2.290496e-05 -1.8729706e-05 -375.2356 0 Loop time of 1.00558 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.08561026 -375.235600847 -375.235600847 Force two-norm initial, final = 1.69562 4.48527e-08 Force max component initial, final = 1.04341 2.98985e-08 Final line search alpha, max atom move = 1 2.98985e-08 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91838 | 0.91838 | 0.91838 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018959 | 0.018959 | 0.018959 | 0.0 | 1.89 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.10 Other | | 0.06706 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17492 ave 17492 max 17492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17492 Ave neighs/atom = 150.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937058 -375.05094 -375.05094 214.32393 343.49929 -219.95703 519.42955 -375.05094 0 937100 -375.18865 -375.18865 6.7304566 -6.0566007 -39.64244 65.89041 -375.18865 0 937200 -375.19317 -375.19317 -5.278355 -4.1276541 16.298409 -28.00582 -375.19317 0 937300 -375.19345 -375.19345 -5.1535739 -8.8162195 1.0812969 -7.7257992 -375.19345 0 937400 -375.19348 -375.19348 -5.0516133 -5.2335814 -4.3602062 -5.5610523 -375.19348 0 937500 -375.19348 -375.19348 -1.501858 -1.6308737 -1.7008106 -1.1738898 -375.19348 0 937600 -375.19348 -375.19348 0.024543846 0.11890326 -0.069493827 0.024222109 -375.19348 0 937695 -375.19348 -375.19348 0.00051130128 0.0087028755 0.011421182 -0.018590153 -375.19348 0 Loop time of 0.691699 on 1 procs for 637 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 = -375.050941843 -375.193483987 -375.193483987 Force two-norm initial, final = 1.80128 3.60101e-05 Force max component initial, final = 0.921538 2.42446e-05 Final line search alpha, max atom move = 1 2.42446e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63132 | 0.63132 | 0.63132 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012891 | 0.012891 | 0.012891 | 0.0 | 1.86 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.11 Other | | 0.04659 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17500 ave 17500 max 17500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17500 Ave neighs/atom = 150.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937695 -374.98812 -374.98812 178.34811 343.581 -544.62461 736.08793 -374.98812 0 937700 -375.08801 -375.08801 -201.22234 -125.52296 -117.92443 -360.21964 -375.08801 0 937800 -375.1403 -375.1403 -89.855926 -51.142179 -166.26171 -52.163886 -375.1403 0 937900 -375.32229 -375.32229 2.1354481 -82.131251 133.65823 -45.120639 -375.32229 0 938000 -375.35724 -375.35724 41.366354 26.157949 27.625498 70.315615 -375.35724 0 938100 -375.35928 -375.35928 19.379728 19.819414 -8.7870818 47.10685 -375.35928 0 938200 -375.35932 -375.35932 -1.6796506 -4.5446087 -1.4808223 0.98647909 -375.35932 0 938300 -375.35933 -375.35933 0.98159117 1.3952821 0.058127424 1.491364 -375.35933 0 938400 -375.35933 -375.35933 -2.4905441 -3.2040616 -3.1096889 -1.1578818 -375.35933 0 938500 -375.35933 -375.35933 0.0088418373 -0.00083046759 0.0089309411 0.018425038 -375.35933 0 938600 -375.35933 -375.35933 -0.0050195048 -0.0092647585 -0.0043077193 -0.0014860366 -375.35933 0 938700 -375.35933 -375.35933 0.00087409352 0.00090864954 0.0011920276 0.00052160337 -375.35933 0 938800 -375.35933 -375.35933 3.9813644e-06 3.6092756e-06 4.7988387e-06 3.5359788e-06 -375.35933 0 938900 -375.35933 -375.35933 1.0085927e-09 1.3163441e-09 2.1925252e-09 -4.8309114e-10 -375.35933 0 939000 -375.35933 -375.35933 -7.4806794e-10 -3.5784882e-09 4.1800493e-09 -2.845765e-09 -375.35933 0 939045 -375.35933 -375.35933 1.3140324e-09 -6.6318461e-10 2.2511764e-09 2.3541053e-09 -375.35933 0 Loop time of 1.55282 on 1 procs for 1350 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 = -374.988121377 -375.359327411 -375.359327411 Force two-norm initial, final = 1.98163 4.61242e-12 Force max component initial, final = 0.962814 3.09144e-12 Final line search alpha, max atom move = 1 3.09144e-12 Iterations, force evaluations = 1350 2699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3858 | 1.3858 | 1.3858 | 0.0 | 89.25 Neigh | 0.029545 | 0.029545 | 0.029545 | 0.0 | 1.90 Comm | 0.029477 | 0.029477 | 0.029477 | 0.0 | 1.90 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.11 Other | | 0.1061 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 60 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939045 -375.41997 -375.41997 -286.42042 617.37174 -649.75772 -826.87529 -375.41997 0 939100 -375.60333 -375.60333 -83.312796 -286.66494 -99.235111 135.96166 -375.60333 0 939200 -375.60841 -375.60841 0.14379783 -20.778371 2.7065467 18.503218 -375.60841 0 939300 -375.60876 -375.60876 9.2785399 9.4332598 11.795471 6.6068886 -375.60876 0 939400 -375.60879 -375.60879 1.1344686 2.3407948 0.53973038 0.52288068 -375.60879 0 939500 -375.60879 -375.60879 0.015322457 0.065735704 -0.0039858304 -0.015782502 -375.60879 0 939600 -375.60879 -375.60879 0.00023054524 0.0021669351 -9.1118978e-05 -0.0013841804 -375.60879 0 939700 -375.60879 -375.60879 1.1782496e-05 7.1662135e-07 -6.9132838e-05 0.0001037637 -375.60879 0 939800 -375.60879 -375.60879 1.2475609e-07 -6.7332311e-07 1.7651689e-06 -7.1757749e-07 -375.60879 0 939900 -375.60879 -375.60879 -1.8515275e-09 -8.0853642e-10 7.2186464e-09 -1.1964693e-08 -375.60879 0 939912 -375.60879 -375.60879 3.1882802e-09 2.4541533e-09 4.080112e-09 3.0305753e-09 -375.60879 0 Loop time of 1.04469 on 1 procs for 867 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 = -375.419966147 -375.608792366 -375.608792366 Force two-norm initial, final = 2.27197 8.52854e-12 Force max component initial, final = 1.07139 5.28713e-12 Final line search alpha, max atom move = 1 5.28713e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95136 | 0.95136 | 0.95136 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018249 | 0.018249 | 0.018249 | 0.0 | 1.75 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.11 Other | | 0.07369 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939912 -375.60972 -375.60972 44.438019 241.81307 134.14808 -242.64709 -375.60972 0 940000 -375.62333 -375.62333 15.673972 25.155096 10.318049 11.54877 -375.62333 0 940100 -375.62336 -375.62336 -1.5961364 -0.69249243 -1.8266876 -2.2692291 -375.62336 0 940200 -375.62336 -375.62336 -0.8649715 -0.51487001 -1.1111248 -0.9689197 -375.62336 0 940300 -375.62336 -375.62336 0.35666223 0.47831531 0.81670518 -0.22503381 -375.62336 0 940400 -375.62336 -375.62336 -0.032664436 -0.031486729 -0.07470751 0.0082009312 -375.62336 0 940500 -375.62336 -375.62336 -0.0080018462 -0.0052611733 -0.028378671 0.0096343051 -375.62336 0 940600 -375.62336 -375.62336 -0.0015003244 -0.0024989402 0.00032741956 -0.0023294524 -375.62336 0 940700 -375.62336 -375.62336 -3.005991e-05 -2.9843479e-05 -1.4662227e-05 -4.5674023e-05 -375.62336 0 940774 -375.62336 -375.62336 5.155042e-07 4.7875672e-07 6.8395635e-07 3.8379953e-07 -375.62336 0 Loop time of 1.41743 on 1 procs for 862 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.609721781 -375.623359019 -375.623359019 Force two-norm initial, final = 0.621393 1.19135e-09 Force max component initial, final = 0.31416 8.85468e-10 Final line search alpha, max atom move = 1 8.85468e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2939 | 1.2939 | 1.2939 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018608 | 0.018608 | 0.018608 | 0.0 | 1.31 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.08 Other | | 0.1037 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940774 -375.64783 -375.64783 -245.61483 276.92421 -631.981 -381.78768 -375.64783 0 940800 -375.84495 -375.84495 151.00376 74.970528 177.36971 200.67105 -375.84495 0 940900 -375.86241 -375.86241 -22.796974 -42.488119 -6.2967554 -19.606048 -375.86241 0 941000 -375.86333 -375.86333 -2.5222857 -5.8193794 2.8391684 -4.586646 -375.86333 0 941100 -375.86344 -375.86344 -2.675624 -3.06746 -4.6466957 -0.31271618 -375.86344 0 941200 -375.86345 -375.86345 0.36035264 0.42448952 0.48625028 0.17031813 -375.86345 0 941300 -375.86345 -375.86345 0.0093034884 0.010026565 0.0075654273 0.010318473 -375.86345 0 941400 -375.86345 -375.86345 5.9229676e-05 -0.00020163923 0.0012657781 -0.00088644988 -375.86345 0 941435 -375.86345 -375.86345 -1.2731131e-05 -3.1063125e-06 -3.1151539e-05 -3.9355427e-06 -375.86345 0 Loop time of 0.984273 on 1 procs for 661 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.647834089 -375.863447353 -375.863447353 Force two-norm initial, final = 1.94507 7.66935e-08 Force max component initial, final = 0.818096 4.03282e-08 Final line search alpha, max atom move = 1 4.03282e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89029 | 0.89029 | 0.89029 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013784 | 0.013784 | 0.013784 | 0.0 | 1.40 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.07 Other | | 0.07932 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941435 -375.88214 -375.88214 62.275557 -47.994528 -247.8225 482.6437 -375.88214 0 941500 -376.09995 -376.09995 -116.92079 -126.96299 -2.8560057 -220.94339 -376.09995 0 941600 -376.10427 -376.10427 6.261342 11.121632 15.145865 -7.4834709 -376.10427 0 941700 -376.10449 -376.10449 11.648803 -0.14332484 16.978652 18.111083 -376.10449 0 941800 -376.10452 -376.10452 0.79713885 0.4360088 1.1197396 0.83566811 -376.10452 0 941900 -376.10452 -376.10452 0.0015073813 0.0021310727 -0.0016113884 0.0040024596 -376.10452 0 941997 -376.10452 -376.10452 -4.8519329e-06 1.7531777e-05 -2.2098811e-05 -9.988764e-06 -376.10452 0 Loop time of 0.697135 on 1 procs for 562 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.882136283 -376.104523596 -376.104523596 Force two-norm initial, final = 1.74726 1.80389e-07 Force max component initial, final = 0.62413 5.05771e-08 Final line search alpha, max atom move = 1 5.05771e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64101 | 0.64101 | 0.64101 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012172 | 0.012172 | 0.012172 | 0.0 | 1.75 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.10 Other | | 0.04318 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941997 -376.16231 -376.16231 9.1658768 -765.12833 -138.55043 931.17639 -376.16231 0 942000 -376.23824 -376.23824 -4781.7628 -2936.793 -7591.6794 -3816.816 -376.23824 0 942100 -376.35017 -376.35017 -143.78918 125.1746 -248.88849 -307.65365 -376.35017 0 942200 -376.35145 -376.35145 6.2149964 2.6126804 8.2858423 7.7464667 -376.35145 0 942300 -376.35146 -376.35146 -0.11216575 -0.008471747 -0.31638433 -0.011641169 -376.35146 0 942400 -376.35147 -376.35147 -0.0018340964 -0.010290488 -0.0027155849 0.0075037835 -376.35147 0 942415 -376.35147 -376.35147 0.00052904791 -0.0056930437 0.0040390896 0.0032410978 -376.35147 0 Loop time of 0.534993 on 1 procs for 418 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 = -376.162309564 -376.351465202 -376.351465202 Force two-norm initial, final = 2.08418 1.85551e-05 Force max component initial, final = 1.20369 7.37209e-06 Final line search alpha, max atom move = 1 7.37209e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47682 | 0.47682 | 0.47682 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008539 | 0.008539 | 0.008539 | 0.0 | 1.60 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.09 Other | | 0.04905 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 152.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942415 -376.36919 -376.36919 15.521751 -1079.1642 -36.559659 1162.2891 -376.36919 0 942500 -376.49627 -376.49627 -50.815218 -41.185579 -79.997863 -31.262212 -376.49627 0 942600 -376.49651 -376.49651 1.8468548 1.5223986 2.30921 1.7089558 -376.49651 0 942700 -376.49653 -376.49653 0.62634235 0.46836679 0.8835454 0.52711487 -376.49653 0 942800 -376.49653 -376.49653 0.13019005 -0.021477845 0.16870089 0.24334709 -376.49653 0 942900 -376.49653 -376.49653 0.059398241 0.11668268 0.017261932 0.04425011 -376.49653 0 942915 -376.49653 -376.49653 0.066460371 0.075543902 0.064361712 0.0594755 -376.49653 0 Loop time of 0.74119 on 1 procs for 500 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.369194015 -376.496533253 -376.496533253 Force two-norm initial, final = 2.30119 0.000151112 Force max component initial, final = 1.50263 9.7866e-05 Final line search alpha, max atom move = 1 9.7866e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66949 | 0.66949 | 0.66949 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010607 | 0.010607 | 0.010607 | 0.0 | 1.43 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.08 Other | | 0.06043 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17666 ave 17666 max 17666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17666 Ave neighs/atom = 152.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942915 -376.45462 -376.45462 -93.41195 -1146.6899 107.76621 758.68783 -376.45462 0 943000 -376.53945 -376.53945 -14.629828 -48.526435 -8.0049411 12.641891 -376.53945 0 943100 -376.5396 -376.5396 -2.6026369 -2.7385986 4.0928654 -9.1621776 -376.5396 0 943200 -376.53961 -376.53961 -0.28658345 -0.34250815 -0.14182003 -0.37542217 -376.53961 0 943300 -376.53961 -376.53961 -0.00038203651 0.032135666 -0.0043278214 -0.028953954 -376.53961 0 943346 -376.53961 -376.53961 0.006762877 0.0093728675 0.0069135066 0.0040022569 -376.53961 0 Loop time of 0.528449 on 1 procs for 431 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 = -376.454624664 -376.539609568 -376.539609568 Force two-norm initial, final = 1.97628 1.59654e-05 Force max component initial, final = 1.48197 1.21385e-05 Final line search alpha, max atom move = 1 1.21385e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47182 | 0.47182 | 0.47182 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094683 | 0.0094683 | 0.0094683 | 0.0 | 1.79 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.10 Other | | 0.04657 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943346 -376.51324 -376.51324 -299.73427 -1170.502 156.44447 114.85476 -376.51324 0 943400 -376.5781 -376.5781 -13.977999 -29.367274 7.6962449 -20.262968 -376.5781 0 943500 -376.57922 -376.57922 10.950538 11.64594 24.906621 -3.700949 -376.57922 0 943600 -376.5793 -376.5793 -2.2056916 -1.7094227 -2.5785152 -2.3291369 -376.5793 0 943700 -376.57931 -376.57931 -3.0904325 -4.0969555 -6.4149528 1.2406107 -376.57931 0 943800 -376.57932 -376.57932 -0.21509814 -0.22316774 0.32950704 -0.75163373 -376.57932 0 943900 -376.57932 -376.57932 0.0011788525 0.0068459795 -0.0060713074 0.0027618854 -376.57932 0 943974 -376.57932 -376.57932 0.00013920563 0.00066390151 0.00050356961 -0.00074985424 -376.57932 0 Loop time of 0.7441 on 1 procs for 628 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 = -376.513242968 -376.579315793 -376.579315793 Force two-norm initial, final = 1.73795 2.1655e-06 Force max component initial, final = 1.51086 9.65223e-07 Final line search alpha, max atom move = 1 9.65223e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68068 | 0.68068 | 0.68068 | 0.0 | 91.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01329 | 0.01329 | 0.01329 | 0.0 | 1.79 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.09 Other | | 0.0493 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943974 -376.64635 -376.64635 -475.53892 -501.34835 -84.780956 -840.48745 -376.64635 0 944000 -376.70351 -376.70351 -9.2039867 90.475702 97.858148 -215.94581 -376.70351 0 944100 -376.70913 -376.70913 1.9623189 2.3223558 4.180122 -0.615521 -376.70913 0 944200 -376.70915 -376.70915 1.601545 0.85495231 -0.098714766 4.0483974 -376.70915 0 944300 -376.70915 -376.70915 -0.37798244 -0.50699579 -0.32386538 -0.30308616 -376.70915 0 944400 -376.70915 -376.70915 0.014545198 0.016905934 0.0073862869 0.019343372 -376.70915 0 944466 -376.70915 -376.70915 -3.2102503e-05 -0.0003944451 0.00019527433 0.00010286326 -376.70915 0 Loop time of 0.631118 on 1 procs for 492 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.646350092 -376.709147697 -376.709147697 Force two-norm initial, final = 1.52925 6.2831e-07 Force max component initial, final = 1.08256 5.0747e-07 Final line search alpha, max atom move = 1 5.0747e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54612 | 0.54612 | 0.54612 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013435 | 0.013435 | 0.013435 | 0.0 | 2.13 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.09 Other | | 0.07086 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944466 -376.87784 -376.87784 -481.31184 496.81501 -203.59215 -1737.1584 -376.87784 0 944500 -376.93613 -376.93613 162.74276 -148.55077 753.66426 -116.88521 -376.93613 0 944600 -376.94251 -376.94251 4.7944046 -10.068438 -3.8657048 28.317356 -376.94251 0 944700 -376.9427 -376.9427 5.2445471 5.7591589 5.2271888 4.7472937 -376.9427 0 944800 -376.9427 -376.9427 1.4958901 2.6356685 0.78797241 1.0640293 -376.9427 0 944900 -376.94271 -376.94271 -0.027904575 -0.021414387 -0.057558703 -0.0047406335 -376.94271 0 944958 -376.94271 -376.94271 0.00081150405 0.0078252984 0.0025486336 -0.0079394198 -376.94271 0 Loop time of 0.613046 on 1 procs for 492 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 = -376.877841489 -376.942705066 -376.942705066 Force two-norm initial, final = 2.50099 1.54953e-05 Force max component initial, final = 2.23212 1.02284e-05 Final line search alpha, max atom move = 1 1.02284e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56411 | 0.56411 | 0.56411 | 0.0 | 92.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010637 | 0.010637 | 0.010637 | 0.0 | 1.74 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.09 Other | | 0.03767 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17824 ave 17824 max 17824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17824 Ave neighs/atom = 153.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944958 -377.09064 -377.09064 -262.00286 1577.46 -8.4732558 -2354.9953 -377.09064 0 945000 -377.19081 -377.19081 205.02102 203.54316 159.13037 252.38955 -377.19081 0 945100 -377.19816 -377.19816 26.840539 19.322497 34.385848 26.813271 -377.19816 0 945200 -377.19842 -377.19842 3.1034921 3.7275594 -0.84130241 6.4242195 -377.19842 0 945300 -377.19844 -377.19844 -5.4621759 -9.5775626 -7.5565992 0.74763397 -377.19844 0 945400 -377.19844 -377.19844 0.12242301 0.4462757 0.16852327 -0.24752995 -377.19844 0 945500 -377.19844 -377.19844 0.036548202 0.043677559 0.037222079 0.028744969 -377.19844 0 945600 -377.19844 -377.19844 0.0050387807 0.0030887767 0.0065194086 0.0055081567 -377.19844 0 945700 -377.19844 -377.19844 0.00035421954 0.00032632635 0.0004195796 0.00031675265 -377.19844 0 945800 -377.19844 -377.19844 7.0645679e-09 1.0172805e-08 -1.3272283e-08 2.4293181e-08 -377.19844 0 945894 -377.19844 -377.19844 -4.2721889e-09 -6.0015556e-09 -3.745627e-09 -3.0693841e-09 -377.19844 0 Loop time of 1.16992 on 1 procs for 936 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 = -377.090635197 -377.198443149 -377.198443149 Force two-norm initial, final = 3.75826 1.14143e-11 Force max component initial, final = 3.02127 7.65417e-12 Final line search alpha, max atom move = 1 7.65417e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0227 | 1.0227 | 1.0227 | 0.0 | 87.41 Neigh | 0.029602 | 0.029602 | 0.029602 | 0.0 | 2.53 Comm | 0.020825 | 0.020825 | 0.020825 | 0.0 | 1.78 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.09 Other | | 0.09564 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17902 ave 17902 max 17902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17902 Ave neighs/atom = 154.328 Neighbor list builds = 59 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945894 -377.21913 -377.21913 18.678548 2549.1494 84.068036 -2577.1818 -377.21913 0 945900 -377.33814 -377.33814 -192.86071 -214.04872 -86.912708 -277.6207 -377.33814 0 946000 -377.42391 -377.42391 -65.16659 -120.902 -40.961559 -33.636215 -377.42391 0 946100 -377.42683 -377.42683 -3.5869473 -0.35288483 -1.1416521 -9.266305 -377.42683 0 946200 -377.4271 -377.4271 1.9869594 6.7105006 -5.096447 4.3468246 -377.4271 0 946300 -377.42713 -377.42713 -0.20893442 -0.77806049 0.25138012 -0.10012289 -377.42713 0 946400 -377.42713 -377.42713 -0.097229507 -0.29033076 0.24414148 -0.24549925 -377.42713 0 946500 -377.42713 -377.42713 0.2112384 0.29557826 0.26338592 0.074751005 -377.42713 0 946600 -377.42713 -377.42713 -0.0031350696 -0.05685398 0.10479087 -0.057342102 -377.42713 0 946700 -377.42713 -377.42713 -0.00035825702 0.00091499753 -0.00087069694 -0.0011190716 -377.42713 0 946800 -377.42713 -377.42713 -0.0012539544 -0.0022494909 -0.001109448 -0.00040292441 -377.42713 0 946827 -377.42713 -377.42713 5.1095147e-05 0.00027598132 7.039725e-05 -0.00019309313 -377.42713 0 Loop time of 1.13978 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.219128253 -377.427127055 -377.427127055 Force two-norm initial, final = 4.77638 4.84487e-07 Force max component initial, final = 3.30163 3.51684e-07 Final line search alpha, max atom move = 1 3.51684e-07 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98908 | 0.98908 | 0.98908 | 0.0 | 86.78 Neigh | 0.049367 | 0.049367 | 0.049367 | 0.0 | 4.33 Comm | 0.0248 | 0.0248 | 0.0248 | 0.0 | 2.18 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.10 Other | | 0.07516 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 155.81 Neighbor list builds = 87 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946827 -377.31525 -377.31525 495.06002 2724.5019 239.80506 -1479.1269 -377.31525 0 946900 -377.53973 -377.53973 5.3220756 -12.395 -1.4137188 29.774946 -377.53973 0 947000 -377.5424 -377.5424 -72.264531 -37.98083 -98.461652 -80.35111 -377.5424 0 947100 -377.54275 -377.54275 -7.8272709 -22.219798 -24.167467 22.905453 -377.54275 0 947200 -377.54285 -377.54285 -0.40727993 -0.20136147 -0.43342672 -0.58705159 -377.54285 0 947300 -377.54285 -377.54285 6.6444871e-05 -0.015382287 -0.0018557676 0.017437389 -377.54285 0 947400 -377.54285 -377.54285 0.00051962394 8.5652844e-05 0.00046610382 0.0010071151 -377.54285 0 947500 -377.54285 -377.54285 3.6350788e-05 2.9742012e-05 4.6891394e-05 3.2418956e-05 -377.54285 0 947600 -377.54285 -377.54285 -6.9990024e-07 -5.2056079e-07 -1.3443833e-06 -2.3475661e-07 -377.54285 0 947696 -377.54285 -377.54285 1.982338e-09 1.7723412e-11 1.0266518e-08 -4.3372269e-09 -377.54285 0 Loop time of 1.09448 on 1 procs for 869 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 = -377.315245572 -377.54285417 -377.54285417 Force two-norm initial, final = 4.19045 1.62804e-11 Force max component initial, final = 3.48878 1.31541e-11 Final line search alpha, max atom move = 1 1.31541e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99566 | 0.99566 | 0.99566 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028585 | 0.028585 | 0.028585 | 0.0 | 2.61 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.10 Other | | 0.06899 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17896 ave 17896 max 17896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17896 Ave neighs/atom = 154.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947696 -377.14799 -377.14799 1570.4846 3387.0838 910.1754 414.19459 -377.14799 0 947700 -377.19875 -377.19875 -1131.9214 464.18942 -4774.3395 914.3858 -377.19875 0 947800 -377.4115 -377.4115 -9.4707219 -1.3739146 15.206438 -42.244689 -377.4115 0 947900 -377.4118 -377.4118 -6.3513832 -3.3166073 -10.295947 -5.4415951 -377.4118 0 948000 -377.41183 -377.41183 -0.51614331 0.63197082 -1.2999517 -0.880449 -377.41183 0 948100 -377.41183 -377.41183 0.10101764 0.026691565 0.18629466 0.090066702 -377.41183 0 948200 -377.41183 -377.41183 0.0025624224 -0.00052314437 0.0052149759 0.0029954356 -377.41183 0 948300 -377.41183 -377.41183 0.0004162708 0.00057242824 0.0003284145 0.00034796967 -377.41183 0 948400 -377.41183 -377.41183 2.6758813e-06 2.3655625e-05 -2.0413568e-05 4.7855872e-06 -377.41183 0 948420 -377.41183 -377.41183 2.6252996e-06 2.3194368e-06 3.1435781e-06 2.412884e-06 -377.41183 0 Loop time of 0.805939 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.147992499 -377.411826575 -377.411826575 Force two-norm initial, final = 4.77892 8.66298e-09 Force max component initial, final = 4.34025 4.03798e-09 Final line search alpha, max atom move = 1 4.03798e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73618 | 0.73618 | 0.73618 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014681 | 0.014681 | 0.014681 | 0.0 | 1.82 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.10 Other | | 0.05412 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17946 ave 17946 max 17946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17946 Ave neighs/atom = 154.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948420 -376.73278 -376.73278 1763.5612 2090.4975 1221.2814 1978.9049 -376.73278 0 948500 -377.05126 -377.05126 -132.66681 -123.96451 -157.2228 -116.81312 -377.05126 0 948600 -377.05737 -377.05737 -48.101658 -32.889816 -105.39995 -6.0152064 -377.05737 0 948700 -377.05779 -377.05779 -10.621741 -6.5820871 0.908618 -26.191753 -377.05779 0 948800 -377.0578 -377.0578 -0.016986574 -0.47913759 -0.57867984 1.0068577 -377.0578 0 948900 -377.0578 -377.0578 0.043900456 0.11274633 -0.014514852 0.033469893 -377.0578 0 948989 -377.0578 -377.0578 -0.0031668004 0.0033331814 -0.01587941 0.0030458275 -377.0578 0 Loop time of 0.663569 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.732784355 -377.057801081 -377.057801081 Force two-norm initial, final = 4.41767 4.03715e-05 Force max component initial, final = 2.68426 2.04087e-05 Final line search alpha, max atom move = 1 2.04087e-05 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60611 | 0.60611 | 0.60611 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012079 | 0.012079 | 0.012079 | 0.0 | 1.82 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.10 Other | | 0.04463 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 154.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948989 -376.27336 -376.27336 2108.3476 1276.5738 1566.0592 3482.4097 -376.27336 0 949000 -376.58718 -376.58718 -934.0169 -770.38604 -1216.5394 -815.12525 -376.58718 0 949100 -376.66213 -376.66213 32.981859 43.200778 76.375683 -20.630884 -376.66213 0 949200 -376.66676 -376.66676 -4.1578262 9.5815154 -2.6783134 -19.376681 -376.66676 0 949300 -376.66677 -376.66677 0.16239738 0.31531033 -0.29659667 0.46847847 -376.66677 0 949400 -376.66677 -376.66677 0.1579388 -0.11516503 0.40114062 0.1878408 -376.66677 0 949500 -376.66677 -376.66677 0.11061941 -0.27866632 0.11814866 0.49237589 -376.66677 0 949600 -376.66677 -376.66677 0.048134187 -0.063085025 0.27031083 -0.062823249 -376.66677 0 949700 -376.66677 -376.66677 0.0070539887 0.0046883436 0.0099221 0.0065515225 -376.66677 0 949800 -376.66677 -376.66677 0.025853659 0.036102202 0.025224997 0.016233778 -376.66677 0 949809 -376.66677 -376.66677 -0.0027012039 -0.0017640599 -0.0039036515 -0.0024359003 -376.66677 0 Loop time of 1.11472 on 1 procs for 820 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 = -376.273364192 -376.666769102 -376.666769102 Force two-norm initial, final = 5.62845 1.01225e-05 Force max component initial, final = 4.47515 5.03303e-06 Final line search alpha, max atom move = 1 5.03303e-06 Iterations, force evaluations = 820 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0046 | 1.0046 | 1.0046 | 0.0 | 90.12 Neigh | 0.010621 | 0.010621 | 0.010621 | 0.0 | 0.95 Comm | 0.019097 | 0.019097 | 0.019097 | 0.0 | 1.71 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.09 Other | | 0.07924 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17972 ave 17972 max 17972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17972 Ave neighs/atom = 154.931 Neighbor list builds = 20 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949809 -376.0692 -376.0692 1728.612 395.0569 1025.9417 3764.8374 -376.0692 0 949900 -376.41468 -376.41468 -30.18554 -109.4272 -4.7884622 23.659037 -376.41468 0 950000 -376.42064 -376.42064 3.3063799 10.750089 -6.6772838 5.8463349 -376.42064 0 950100 -376.4208 -376.4208 -0.42300853 -3.2352108 -5.6522481 7.6184334 -376.4208 0 950200 -376.42081 -376.42081 1.7906335 3.0542816 1.1042521 1.2133667 -376.42081 0 950300 -376.42081 -376.42081 0.049892615 0.055886508 -0.026204674 0.11999601 -376.42081 0 950369 -376.42081 -376.42081 -0.018219217 -0.0097411463 -0.03625596 -0.0086605433 -376.42081 0 Loop time of 0.710352 on 1 procs for 560 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 = -376.069200137 -376.420810706 -376.420810706 Force two-norm initial, final = 5.50317 5.18105e-05 Force max component initial, final = 4.84925 4.68584e-05 Final line search alpha, max atom move = 1 4.68584e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61441 | 0.61441 | 0.61441 | 0.0 | 86.49 Neigh | 0.036617 | 0.036617 | 0.036617 | 0.0 | 5.15 Comm | 0.013896 | 0.013896 | 0.013896 | 0.0 | 1.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.09 Other | | 0.04468 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 153.31 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950369 -376.04111 -376.04111 1311.832 -166.16185 469.50685 3632.1511 -376.04111 0 950400 -376.28468 -376.28468 219.21077 287.19025 357.81013 12.631922 -376.28468 0 950500 -376.30817 -376.30817 -97.366302 -3.4230873 -78.025959 -210.64986 -376.30817 0 950600 -376.31117 -376.31117 15.163217 8.482202 18.01245 18.994998 -376.31117 0 950700 -376.3114 -376.3114 -0.4014866 -1.1029203 -0.62002677 0.51848728 -376.3114 0 950800 -376.31141 -376.31141 0.067120249 0.04700701 0.17505818 -0.020704445 -376.31141 0 950900 -376.31141 -376.31141 0.013376622 0.042070789 0.083377974 -0.085318897 -376.31141 0 951000 -376.31141 -376.31141 0.0086500493 -0.0045227568 0.0072136707 0.023259234 -376.31141 0 951061 -376.31141 -376.31141 -0.0013158263 -0.0013407369 -0.0033788792 0.00077213732 -376.31141 0 Loop time of 1.01782 on 1 procs for 692 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 = -376.041109634 -376.311407536 -376.311407536 Force two-norm initial, final = 5.11508 9.67184e-06 Force max component initial, final = 4.6879 4.38123e-06 Final line search alpha, max atom move = 1 4.38123e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88256 | 0.88256 | 0.88256 | 0.0 | 86.71 Neigh | 0.051396 | 0.051396 | 0.051396 | 0.0 | 5.05 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 1.61 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.08 Other | | 0.06651 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17422 ave 17422 max 17422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17422 Ave neighs/atom = 150.19 Neighbor list builds = 67 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951061 -376.11233 -376.11233 565.7128 -572.84975 -194.27609 2464.2642 -376.11233 0 951100 -376.23754 -376.23754 281.31054 150.26981 247.75668 445.90513 -376.23754 0 951200 -376.2435 -376.2435 32.294235 67.911411 44.548374 -15.577079 -376.2435 0 951300 -376.24483 -376.24483 3.4069254 15.251965 -9.5597194 4.5285306 -376.24483 0 951400 -376.24529 -376.24529 0.68925016 -0.39326398 2.9641846 -0.5031701 -376.24529 0 951500 -376.24529 -376.24529 -0.63037845 -0.28858484 -0.12582462 -1.4767259 -376.24529 0 951600 -376.24529 -376.24529 -0.71854432 -1.5305503 0.44273546 -1.0678181 -376.24529 0 951700 -376.24529 -376.24529 -0.23294522 -0.35525105 -0.033996017 -0.30958861 -376.24529 0 951800 -376.24529 -376.24529 -0.045949567 -0.058372926 -0.023179045 -0.056296731 -376.24529 0 951900 -376.24529 -376.24529 0.00070313209 0.0047375175 -0.0084962058 0.0058680846 -376.24529 0 952000 -376.24529 -376.24529 3.8743669e-06 -2.7713693e-05 3.5089069e-05 4.2477249e-06 -376.24529 0 952100 -376.24529 -376.24529 -1.4393932e-07 2.0346028e-07 -4.1652267e-07 -2.1875558e-07 -376.24529 0 952118 -376.24529 -376.24529 1.0376307e-07 1.0946726e-07 1.0578335e-07 9.6038606e-08 -376.24529 0 Loop time of 1.29384 on 1 procs for 1057 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 = -376.112329318 -376.245294519 -376.245294519 Force two-norm initial, final = 3.58284 4.33001e-10 Force max component initial, final = 3.19183 1.424e-10 Final line search alpha, max atom move = 1 1.424e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1795 | 1.1795 | 1.1795 | 0.0 | 91.16 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.09 Comm | 0.023365 | 0.023365 | 0.023365 | 0.0 | 1.81 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.10 Other | | 0.0884 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17776 ave 17776 max 17776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17776 Ave neighs/atom = 153.241 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952118 -376.0369 -376.0369 -23.974009 -924.42469 -538.04679 1390.5494 -376.0369 0 952200 -376.12065 -376.12065 46.069087 96.072545 50.122215 -7.9874997 -376.12065 0 952300 -376.1214 -376.1214 8.703902 12.913605 9.3427389 3.8553627 -376.1214 0 952400 -376.12145 -376.12145 -3.9756608 -2.9394753 -6.3899145 -2.5975925 -376.12145 0 952500 -376.12146 -376.12146 2.2533078 3.8777737 1.0256716 1.8564781 -376.12146 0 952600 -376.12146 -376.12146 -0.0031359964 -0.0038743981 0.0011650648 -0.006698656 -376.12146 0 952700 -376.12146 -376.12146 -4.5486776e-06 -6.3359295e-06 -0.00011113259 0.00010382249 -376.12146 0 952719 -376.12146 -376.12146 3.8565952e-06 -3.0587835e-06 -5.5104297e-06 2.0138999e-05 -376.12146 0 Loop time of 0.714643 on 1 procs for 601 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 = -376.036899241 -376.121455496 -376.121455496 Force two-norm initial, final = 2.52563 2.96772e-08 Force max component initial, final = 1.80416 2.61082e-08 Final line search alpha, max atom move = 1 2.61082e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64088 | 0.64088 | 0.64088 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013227 | 0.013227 | 0.013227 | 0.0 | 1.85 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.14 Other | | 0.05945 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17582 ave 17582 max 17582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17582 Ave neighs/atom = 151.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952719 -375.87156 -375.87156 -9.3718299 -577.86138 -171.9904 721.73629 -375.87156 0 952800 -375.93189 -375.93189 79.201346 31.283182 120.92644 85.394417 -375.93189 0 952900 -375.93358 -375.93358 -2.6333237 -32.10382 -7.0092149 31.213064 -375.93358 0 953000 -375.93368 -375.93368 2.1735532 1.0535206 2.0673767 3.3997623 -375.93368 0 953100 -375.93368 -375.93368 0.0026243344 -0.0096622854 -0.014188084 0.031723373 -375.93368 0 953200 -375.93368 -375.93368 -2.7357963e-05 1.3234256e-05 -0.00031257881 0.00021727066 -375.93368 0 953300 -375.93368 -375.93368 -4.2485677e-08 1.322535e-06 -2.8992122e-08 -1.4209999e-06 -375.93368 0 953310 -375.93368 -375.93368 1.1387652e-08 -1.9890403e-07 -1.6312829e-06 1.8643499e-06 -375.93368 0 Loop time of 0.792458 on 1 procs for 591 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.871560543 -375.933682497 -375.933682497 Force two-norm initial, final = 1.47113 3.49767e-09 Force max component initial, final = 0.936127 2.42014e-09 Final line search alpha, max atom move = 1 2.42014e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69752 | 0.69752 | 0.69752 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012678 | 0.012678 | 0.012678 | 0.0 | 1.60 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.08145 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17586 ave 17586 max 17586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17586 Ave neighs/atom = 151.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953310 -375.62023 -375.62023 98.364002 168.7188 111.91849 14.454713 -375.62023 0 953400 -375.73293 -375.73293 -46.879175 119.27701 -199.35909 -60.555444 -375.73293 0 953500 -375.7392 -375.7392 -1.9964852 -23.228825 -1.4576251 18.696995 -375.7392 0 953600 -375.73955 -375.73955 -2.5831795 -12.143795 5.4601675 -1.0659107 -375.73955 0 953700 -375.73957 -375.73957 -2.1494251 -1.635332 -4.7923639 -0.020579169 -375.73957 0 953800 -375.73957 -375.73957 -0.36266639 -0.50446218 -0.0021726945 -0.58136429 -375.73957 0 953900 -375.73957 -375.73957 -0.12882344 -0.11087281 -0.034008621 -0.24158889 -375.73957 0 954000 -375.73957 -375.73957 -0.073670378 -0.05760186 -0.15107381 -0.01233546 -375.73957 0 954100 -375.73957 -375.73957 0.00071606909 0.0024923408 -0.00056434102 0.00022020749 -375.73957 0 954200 -375.73957 -375.73957 6.398152e-05 0.00028725578 3.7017917e-05 -0.00013232914 -375.73957 0 954245 -375.73957 -375.73957 -4.4903191e-05 -5.4551537e-05 -2.312295e-05 -5.7035085e-05 -375.73957 0 Loop time of 1.13579 on 1 procs for 935 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 = -375.620233847 -375.739574811 -375.739574811 Force two-norm initial, final = 0.725641 1.07412e-07 Force max component initial, final = 0.350224 7.40631e-08 Final line search alpha, max atom move = 1 7.40631e-08 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 89.83 Neigh | 0.019192 | 0.019192 | 0.019192 | 0.0 | 1.69 Comm | 0.020802 | 0.020802 | 0.020802 | 0.0 | 1.83 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.10 Other | | 0.07416 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17834 ave 17834 max 17834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17834 Ave neighs/atom = 153.741 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954245 -375.56238 -375.56238 -257.11244 219.41853 22.284951 -1013.0408 -375.56238 0 954300 -375.7014 -375.7014 277.33913 443.61579 287.2809 101.1207 -375.7014 0 954400 -375.7068 -375.7068 19.491766 13.804094 36.128649 8.5425545 -375.7068 0 954500 -375.70697 -375.70697 1.0908426 7.6634838 -8.900182 4.5092261 -375.70697 0 954600 -375.70698 -375.70698 0.012693723 0.056237216 0.13827504 -0.15643108 -375.70698 0 954700 -375.70698 -375.70698 -0.024051869 -0.054735733 -0.094062605 0.076642731 -375.70698 0 954800 -375.70698 -375.70698 5.186444e-05 0.0003300006 0.0011934878 -0.0013678951 -375.70698 0 954900 -375.70698 -375.70698 5.9676749e-06 1.9155489e-06 1.3497679e-05 2.4897965e-06 -375.70698 0 955000 -375.70698 -375.70698 -5.4488786e-07 -1.3008989e-07 -7.4983802e-07 -7.5473568e-07 -375.70698 0 955085 -375.70698 -375.70698 6.3672737e-09 6.0136783e-09 6.7138714e-09 6.3742715e-09 -375.70698 0 Loop time of 1.05173 on 1 procs for 840 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.562375321 -375.706982071 -375.706982071 Force two-norm initial, final = 1.60136 1.47646e-11 Force max component initial, final = 1.31395 8.69063e-12 Final line search alpha, max atom move = 1 8.69063e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93655 | 0.93655 | 0.93655 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 2.08 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.09 Other | | 0.09219 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955085 -375.71443 -375.71443 -210.12319 704.68915 88.218382 -1423.2771 -375.71443 0 955100 -375.8038 -375.8038 -57.339175 -217.95591 296.59392 -250.65553 -375.8038 0 955200 -375.82073 -375.82073 -31.223479 -34.73366 -10.559694 -48.377082 -375.82073 0 955300 -375.82116 -375.82116 6.1272173 2.7418638 6.7741953 8.8655929 -375.82116 0 955400 -375.82118 -375.82118 5.4532872 2.3118675 10.292267 3.7557271 -375.82118 0 955500 -375.82118 -375.82118 0.037023654 0.073354171 0.0032984374 0.034418355 -375.82118 0 955573 -375.82118 -375.82118 0.00063651732 -0.0005454769 0.00040112943 0.0020538994 -375.82118 0 Loop time of 0.549954 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.714426775 -375.821181226 -375.821181226 Force two-norm initial, final = 2.29698 5.63869e-06 Force max component initial, final = 1.8441 2.6666e-06 Final line search alpha, max atom move = 1 2.6666e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50106 | 0.50106 | 0.50106 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010205 | 0.010205 | 0.010205 | 0.0 | 1.86 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.12 Other | | 0.03795 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955573 -375.86783 -375.86783 -156.11028 1142.5707 216.13289 -1827.0344 -375.86783 0 955600 -375.96618 -375.96618 -33.123779 -105.83166 111.37547 -104.91515 -375.96618 0 955700 -375.9756 -375.9756 -30.044312 -44.569564 -42.279983 -3.2833892 -375.9756 0 955800 -375.977 -375.977 -0.71488514 -0.69182066 -2.3682908 0.91545604 -375.977 0 955900 -375.97704 -375.97704 -0.16339426 -0.51619568 3.7452212 -3.7192083 -375.97704 0 956000 -375.97705 -375.97705 -0.19097767 0.16815199 -0.48356057 -0.25752443 -375.97705 0 956100 -375.97705 -375.97705 -0.16180795 -0.10208532 -0.25876902 -0.12456953 -375.97705 0 956200 -375.97705 -375.97705 -0.060173826 -0.11979216 0.011589451 -0.072318773 -375.97705 0 956300 -375.97705 -375.97705 -0.25482006 -0.26508942 -0.33394833 -0.16542244 -375.97705 0 956400 -375.97705 -375.97705 0.00080035076 0.0011429217 -4.1881372e-05 0.0013000119 -375.97705 0 956466 -375.97705 -375.97705 -8.5603291e-06 -6.9267815e-06 9.6035654e-06 -2.8357771e-05 -375.97705 0 Loop time of 1.08633 on 1 procs for 893 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 = -375.867829315 -375.977046953 -375.977046953 Force two-norm initial, final = 3.02507 7.01354e-08 Force max component initial, final = 2.36401 3.67973e-08 Final line search alpha, max atom move = 1 3.67973e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96217 | 0.96217 | 0.96217 | 0.0 | 88.57 Neigh | 0.021237 | 0.021237 | 0.021237 | 0.0 | 1.95 Comm | 0.032317 | 0.032317 | 0.032317 | 0.0 | 2.97 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.10 Other | | 0.06932 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17786 ave 17786 max 17786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17786 Ave neighs/atom = 153.328 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956466 -375.9984 -375.9984 -272.54532 917.67417 420.96501 -2156.2751 -375.9984 0 956500 -376.14203 -376.14203 -91.759117 -85.596128 -193.97146 4.2902373 -376.14203 0 956600 -376.15249 -376.15249 25.428667 13.533804 48.540354 14.211843 -376.15249 0 956700 -376.15329 -376.15329 -8.0624159 -2.9100169 -7.0128873 -14.264343 -376.15329 0 956800 -376.15334 -376.15334 -1.4542395 -0.14738827 -0.95207532 -3.2632548 -376.15334 0 956900 -376.15334 -376.15334 0.029764639 0.022087114 0.012779013 0.054427791 -376.15334 0 957000 -376.15334 -376.15334 -0.0040971263 -0.0051674631 -0.0014399236 -0.0056839923 -376.15334 0 957014 -376.15334 -376.15334 0.00020565113 4.8015391e-05 0.0010852484 -0.00051631044 -376.15334 0 Loop time of 0.631521 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.998395712 -376.153343712 -376.153343712 Force two-norm initial, final = 3.3641 1.89234e-06 Force max component initial, final = 2.78484 1.39768e-06 Final line search alpha, max atom move = 1 1.39768e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57601 | 0.57601 | 0.57601 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011744 | 0.011744 | 0.011744 | 0.0 | 1.86 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.11 Other | | 0.04296 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957014 -376.12902 -376.12902 77.280869 992.48581 567.8744 -1328.5176 -376.12902 0 957100 -376.31459 -376.31459 -2.0195971 4.8315602 8.6473983 -19.53775 -376.31459 0 957200 -376.31472 -376.31472 -3.770433 -8.6726583 -0.17183855 -2.466802 -376.31472 0 957300 -376.31473 -376.31473 0.47651992 0.13839229 -0.72229263 2.0134601 -376.31473 0 957400 -376.31473 -376.31473 -0.03871605 -0.0045334265 -0.056321481 -0.055293243 -376.31473 0 957428 -376.31473 -376.31473 0.00070547988 -0.0046784207 0.0092866822 -0.0024918218 -376.31473 0 Loop time of 0.471447 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.129024661 -376.314727669 -376.314727669 Force two-norm initial, final = 2.72145 1.38292e-05 Force max component initial, final = 1.71265 1.19543e-05 Final line search alpha, max atom move = 1 1.19543e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43087 | 0.43087 | 0.43087 | 0.0 | 91.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086226 | 0.0086226 | 0.0086226 | 0.0 | 1.83 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.10 Other | | 0.03139 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17700 ave 17700 max 17700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17700 Ave neighs/atom = 152.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957428 -376.26776 -376.26776 75.152628 746.01761 283.05795 -803.61767 -376.26776 0 957500 -376.48484 -376.48484 3.9312945 -35.727619 -17.11404 64.635542 -376.48484 0 957600 -376.48626 -376.48626 7.8693837 7.3639549 6.5754167 9.6687794 -376.48626 0 957700 -376.48635 -376.48635 -2.0031778 -1.2372851 -3.2351917 -1.5370567 -376.48635 0 957800 -376.48636 -376.48636 -0.12738314 -0.074584828 -0.23304339 -0.07452121 -376.48636 0 957900 -376.48636 -376.48636 -0.016598078 -0.011315316 -0.015790835 -0.022688082 -376.48636 0 958000 -376.48636 -376.48636 -4.270538e-05 -0.00042264673 0.0003666542 -7.2123612e-05 -376.48636 0 958051 -376.48636 -376.48636 5.3117789e-05 5.0309525e-05 4.7939727e-05 6.1104116e-05 -376.48636 0 Loop time of 0.720046 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.267762098 -376.486356376 -376.486356376 Force two-norm initial, final = 2.21012 1.35003e-07 Force max component initial, final = 1.03551 7.86685e-08 Final line search alpha, max atom move = 1 7.86685e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65736 | 0.65736 | 0.65736 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013239 | 0.013239 | 0.013239 | 0.0 | 1.84 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.12 Other | | 0.04848 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958051 -376.43298 -376.43298 -32.342863 82.564658 75.043656 -254.6369 -376.43298 0 958100 -376.63613 -376.63613 0.90156088 14.552044 -3.229385 -8.6179762 -376.63613 0 958200 -376.63737 -376.63737 0.32627454 2.6019286 3.1279732 -4.7510782 -376.63737 0 958300 -376.63754 -376.63754 -0.60720585 1.4096874 -6.7340591 3.5027542 -376.63754 0 958400 -376.63755 -376.63755 1.0646655 -0.0052662051 2.6653579 0.53390482 -376.63755 0 958500 -376.63755 -376.63755 -0.019430454 -0.091412003 0.054031076 -0.020910435 -376.63755 0 958600 -376.63755 -376.63755 -0.0006435078 -0.00018787331 -0.00028155103 -0.0014610991 -376.63755 0 958700 -376.63755 -376.63755 -0.00026764019 -0.00046735741 -8.5178133e-05 -0.00025038503 -376.63755 0 958800 -376.63755 -376.63755 -5.1394322e-06 -5.882811e-06 -5.4759272e-06 -4.0595582e-06 -376.63755 0 958900 -376.63755 -376.63755 1.1104405e-09 1.9734982e-09 -2.7192658e-10 1.6297498e-09 -376.63755 0 958912 -376.63755 -376.63755 2.5950673e-09 -4.2716086e-11 5.7876284e-09 2.0402896e-09 -376.63755 0 Loop time of 1.01213 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.432975145 -376.637546899 -376.637546899 Force two-norm initial, final = 1.71395 8.09679e-12 Force max component initial, final = 0.591861 7.45588e-12 Final line search alpha, max atom move = 1 7.45588e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92372 | 0.92372 | 0.92372 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 1.86 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.10 Other | | 0.06843 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958912 -376.55769 -376.55769 -170.07835 -849.51014 -97.289043 436.56412 -376.55769 0 959000 -376.7493 -376.7493 12.520229 -15.503133 47.467449 5.596372 -376.7493 0 959100 -376.75047 -376.75047 -2.4083246 -21.268781 11.207817 2.8359902 -376.75047 0 959200 -376.75059 -376.75059 3.2750582 1.8125938 7.4309975 0.58158345 -376.75059 0 959300 -376.7506 -376.7506 -0.066322761 0.063163124 0.2816975 -0.54382891 -376.7506 0 959400 -376.7506 -376.7506 -0.010630372 0.0086712562 0.025811887 -0.066374259 -376.7506 0 959500 -376.7506 -376.7506 -0.00098454 -0.0010212914 -0.0011983631 -0.00073396554 -376.7506 0 959600 -376.7506 -376.7506 -8.2409644e-06 -3.7814802e-05 -6.6187351e-05 7.927926e-05 -376.7506 0 959700 -376.7506 -376.7506 -2.0692987e-06 -1.8615171e-06 -2.2863274e-06 -2.0600516e-06 -376.7506 0 959759 -376.7506 -376.7506 3.3128122e-08 1.707307e-08 3.6240454e-08 4.6070842e-08 -376.7506 0 Loop time of 0.978494 on 1 procs for 847 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 = -376.557689574 -376.750600822 -376.750600822 Force two-norm initial, final = 2.02995 8.10379e-11 Force max component initial, final = 1.09445 5.91554e-11 Final line search alpha, max atom move = 1 5.91554e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89011 | 0.89011 | 0.89011 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01845 | 0.01845 | 0.01845 | 0.0 | 1.89 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.10 Other | | 0.06875 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959759 -376.62347 -376.62347 -128.14616 -1315.5691 -214.98564 1146.1163 -376.62347 0 959800 -376.78891 -376.78891 123.76765 98.217384 200.19736 72.888214 -376.78891 0 959900 -376.79241 -376.79241 -1.5956566 6.3033494 -12.785051 1.6947321 -376.79241 0 960000 -376.79247 -376.79247 -16.308567 -11.92891 -25.257917 -11.738875 -376.79247 0 960100 -376.79247 -376.79247 -0.039779779 0.20191493 0.26801724 -0.58927151 -376.79247 0 960200 -376.79247 -376.79247 0.00011361952 -0.0059237319 0.0084639519 -0.0021993614 -376.79247 0 960284 -376.79247 -376.79247 7.0988181e-05 -0.0017506161 -0.0013492894 0.0033128701 -376.79247 0 Loop time of 0.614111 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.623472624 -376.79246837 -376.79246837 Force two-norm initial, final = 2.68898 5.21878e-06 Force max component initial, final = 1.69481 4.25066e-06 Final line search alpha, max atom move = 1 4.25066e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56045 | 0.56045 | 0.56045 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011413 | 0.011413 | 0.011413 | 0.0 | 1.86 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.11 Other | | 0.04147 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960284 -376.61857 -376.61857 390.15927 -802.28784 61.503992 1911.2617 -376.61857 0 960300 -376.73416 -376.73416 318.3873 481.36421 249.32329 224.4744 -376.73416 0 960400 -376.75583 -376.75583 -28.257706 59.700304 -126.44336 -18.030063 -376.75583 0 960500 -376.75651 -376.75651 1.4943551 1.5428337 0.45226263 2.4879688 -376.75651 0 960600 -376.75652 -376.75652 3.060181 2.6273619 3.3065178 3.2466633 -376.75652 0 960700 -376.75652 -376.75652 -0.0085008493 -0.13762551 -0.0085479707 0.12067094 -376.75652 0 960800 -376.75652 -376.75652 0.0099193608 0.0072929132 0.012779021 0.0096861479 -376.75652 0 960900 -376.75652 -376.75652 4.5303022e-06 0.00013070827 -7.0469534e-07 -0.00011641267 -376.75652 0 961000 -376.75652 -376.75652 3.5060892e-07 3.6286741e-07 3.3532115e-07 3.5363819e-07 -376.75652 0 961100 -376.75652 -376.75652 1.6989167e-08 5.7858496e-08 5.7028097e-08 -6.3919094e-08 -376.75652 0 961141 -376.75652 -376.75652 -1.1223894e-08 -9.0750867e-09 -1.5932143e-08 -8.6644516e-09 -376.75652 0 Loop time of 0.975497 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.618567613 -376.756517928 -376.756517928 Force two-norm initial, final = 2.94852 3.03389e-11 Force max component initial, final = 2.46063 2.05419e-11 Final line search alpha, max atom move = 1 2.05419e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88851 | 0.88851 | 0.88851 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 1.91 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.12 Other | | 0.06705 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17766 ave 17766 max 17766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17766 Ave neighs/atom = 153.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961141 -376.60843 -376.60843 451.15117 -925.21048 152.38354 2126.2804 -376.60843 0 961200 -376.71415 -376.71415 64.703847 20.790165 128.48721 44.834168 -376.71415 0 961300 -376.72338 -376.72338 -12.973163 -11.381361 -21.889886 -5.6482418 -376.72338 0 961400 -376.72357 -376.72357 -2.6151982 -2.2657402 -3.1627302 -2.4171242 -376.72357 0 961500 -376.72357 -376.72357 0.25204296 0.21991539 0.29566864 0.24054486 -376.72357 0 961600 -376.72357 -376.72357 0.073861193 0.070396127 0.054054178 0.097133273 -376.72357 0 961700 -376.72357 -376.72357 0.0033347169 0.0069781534 -0.0049370549 0.0079630521 -376.72357 0 961800 -376.72357 -376.72357 0.00023165737 8.0569863e-05 0.00011633336 0.00049806888 -376.72357 0 961900 -376.72357 -376.72357 -3.3713963e-06 -2.601445e-06 -4.1979625e-06 -3.3147813e-06 -376.72357 0 962000 -376.72357 -376.72357 -4.510226e-08 -6.5277426e-08 -3.3618482e-08 -3.6410871e-08 -376.72357 0 962100 -376.72357 -376.72357 -5.6656276e-10 6.8208818e-09 6.396218e-09 -1.4916788e-08 -376.72357 0 962158 -376.72357 -376.72357 5.2465893e-10 -2.4574445e-09 4.5795578e-09 -5.4813656e-10 -376.72357 0 Loop time of 1.14769 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.60843184 -376.723572283 -376.723572283 Force two-norm initial, final = 3.15367 6.87778e-12 Force max component initial, final = 2.7395 5.90633e-12 Final line search alpha, max atom move = 1 5.90633e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021867 | 0.021867 | 0.021867 | 0.0 | 1.91 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.11 Other | | 0.07931 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962158 -376.63387 -376.63387 180.67957 -1098.5197 -18.361763 1658.9201 -376.63387 0 962200 -376.70472 -376.70472 -79.714619 -61.496924 -118.24252 -59.40441 -376.70472 0 962300 -376.7132 -376.7132 17.4544 38.663405 -2.488692 16.188486 -376.7132 0 962400 -376.71367 -376.71367 -4.7890983 -1.4939 -7.8669174 -5.0064776 -376.71367 0 962500 -376.71368 -376.71368 0.024240905 0.034410667 -0.083923421 0.12223547 -376.71368 0 962600 -376.71368 -376.71368 -0.0054906346 0.026557265 0.032686967 -0.075716136 -376.71368 0 962681 -376.71368 -376.71368 0.00069288937 0.00067692699 -0.00043055673 0.0018322978 -376.71368 0 Loop time of 0.613645 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.633869348 -376.713680922 -376.713680922 Force two-norm initial, final = 2.69505 4.43386e-06 Force max component initial, final = 2.13901 2.35853e-06 Final line search alpha, max atom move = 1 2.35853e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55495 | 0.55495 | 0.55495 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011806 | 0.011806 | 0.011806 | 0.0 | 1.92 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.10 Other | | 0.04615 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962681 -376.69523 -376.69523 402.40343 -288.77216 77.823153 1418.1593 -376.69523 0 962700 -376.73228 -376.73228 -129.14929 14.455261 -251.98121 -149.92191 -376.73228 0 962800 -376.74253 -376.74253 35.245716 34.922292 50.360867 20.45399 -376.74253 0 962900 -376.74276 -376.74276 0.50984741 -0.61380938 0.4896416 1.65371 -376.74276 0 963000 -376.74276 -376.74276 0.089130212 0.22519763 0.1256725 -0.083479489 -376.74276 0 963085 -376.74276 -376.74276 -0.0004256077 -0.00041611537 8.5074562e-05 -0.0009457823 -376.74276 0 Loop time of 0.465648 on 1 procs for 404 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 = -376.695227679 -376.742757415 -376.742757415 Force two-norm initial, final = 2.01141 2.80253e-06 Force max component initial, final = 1.82796 1.21788e-06 Final line search alpha, max atom move = 1 1.21788e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4249 | 0.4249 | 0.4249 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086608 | 0.0086608 | 0.0086608 | 0.0 | 1.86 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.10 Other | | 0.03152 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963085 -376.79764 -376.79764 550.27894 390.97634 156.99429 1102.8662 -376.79764 0 963100 -376.82817 -376.82817 -270.74057 166.65053 -397.08969 -581.78256 -376.82817 0 963200 -376.8338 -376.8338 -7.0640925 -47.607398 29.246336 -2.8312152 -376.8338 0 963300 -376.83414 -376.83414 -1.110087 -1.1219027 0.017567669 -2.2259261 -376.83414 0 963400 -376.83419 -376.83419 1.3553316 0.31839916 4.2121575 -0.46456191 -376.83419 0 963500 -376.83419 -376.83419 -0.077928207 -0.04162247 -0.11298704 -0.079175106 -376.83419 0 963587 -376.83419 -376.83419 0.0024779766 0.002364399 0.00246311 0.0026064209 -376.83419 0 Loop time of 0.592588 on 1 procs for 502 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.797637262 -376.834191329 -376.834191329 Force two-norm initial, final = 1.68427 5.55772e-06 Force max component initial, final = 1.42188 3.36023e-06 Final line search alpha, max atom move = 1 3.36023e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53934 | 0.53934 | 0.53934 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011387 | 0.011387 | 0.011387 | 0.0 | 1.92 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.11 Other | | 0.04113 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17688 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 152.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963587 -376.88552 -376.88552 456.53373 848.57387 -23.286175 544.31349 -376.88552 0 963600 -376.91479 -376.91479 82.207052 201.20718 -96.370079 141.78405 -376.91479 0 963700 -376.92244 -376.92244 7.5352667 26.056306 -9.7122773 6.2617718 -376.92244 0 963800 -376.92276 -376.92276 0.55321007 -0.27268903 0.84503556 1.0872837 -376.92276 0 963900 -376.92276 -376.92276 0.073196628 0.128088 -0.054347711 0.14584959 -376.92276 0 964000 -376.92276 -376.92276 9.8488018e-05 -0.0010990577 0.0068378513 -0.0054433296 -376.92276 0 964100 -376.92276 -376.92276 -8.244995e-06 -4.4972644e-05 1.7106453e-05 3.1312065e-06 -376.92276 0 964117 -376.92276 -376.92276 -1.0903745e-06 -1.0243961e-06 -1.2130125e-06 -1.0337148e-06 -376.92276 0 Loop time of 0.620452 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.885515081 -376.922757186 -376.922757186 Force two-norm initial, final = 1.48164 3.21054e-09 Force max component initial, final = 1.09513 1.56827e-09 Final line search alpha, max atom move = 1 1.56827e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56368 | 0.56368 | 0.56368 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01173 | 0.01173 | 0.01173 | 0.0 | 1.89 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.10 Other | | 0.04428 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 152.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964117 -376.88485 -376.88485 485.92537 1034.3216 -49.425262 472.87982 -376.88485 0 964200 -376.94382 -376.94382 3.0910726 -3.4234166 7.6944893 5.0021452 -376.94382 0 964300 -376.94387 -376.94387 -1.0418347 0.19292502 1.8012556 -5.1196849 -376.94387 0 964400 -376.94388 -376.94388 0.035309652 -0.23456412 0.39349211 -0.05299903 -376.94388 0 964500 -376.94388 -376.94388 0.009802185 0.050270304 -0.066222089 0.04535834 -376.94388 0 964600 -376.94388 -376.94388 5.9318669e-05 0.0001190141 -0.00021713363 0.00027607554 -376.94388 0 964700 -376.94388 -376.94388 1.4477411e-06 1.8782255e-06 1.8621406e-06 6.0285707e-07 -376.94388 0 964723 -376.94388 -376.94388 2.3241756e-07 1.5790001e-07 2.9819146e-07 2.4116122e-07 -376.94388 0 Loop time of 0.699329 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.884846862 -376.943875244 -376.943875244 Force two-norm initial, final = 1.64602 5.77659e-10 Force max component initial, final = 1.33678 3.86175e-10 Final line search alpha, max atom move = 1 3.86175e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63753 | 0.63753 | 0.63753 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013191 | 0.013191 | 0.013191 | 0.0 | 1.89 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.10 Other | | 0.04777 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 152.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964723 -376.77169 -376.77169 532.82943 1419.76 -5.1406435 183.86898 -376.77169 0 964800 -376.86569 -376.86569 -55.7255 47.240653 -131.93822 -82.478932 -376.86569 0 964900 -376.86656 -376.86656 -1.8981259 -1.2978959 -6.1645786 1.7680968 -376.86656 0 965000 -376.8666 -376.8666 1.1999383 1.9666545 1.1777609 0.45539964 -376.8666 0 965100 -376.8666 -376.8666 -0.011887074 -0.0038457391 -0.0097817203 -0.022033764 -376.8666 0 965200 -376.8666 -376.8666 -0.045446268 -0.04959133 -0.051075036 -0.035672439 -376.8666 0 965263 -376.8666 -376.8666 0.0059038083 0.0091251253 2.9064308e-05 0.0085572352 -376.8666 0 Loop time of 0.624021 on 1 procs for 540 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 = -376.771685935 -376.86659631 -376.86659631 Force two-norm initial, final = 2.0156 2.61607e-05 Force max component initial, final = 1.8378 1.17861e-05 Final line search alpha, max atom move = 1 1.17861e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56836 | 0.56836 | 0.56836 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011805 | 0.011805 | 0.011805 | 0.0 | 1.89 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.10 Other | | 0.04311 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17662 ave 17662 max 17662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17662 Ave neighs/atom = 152.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965263 -376.52464 -376.52464 802.74169 1554.4921 380.2771 473.45592 -376.52464 0 965300 -376.67666 -376.67666 66.329654 -112.09601 186.08027 125.0047 -376.67666 0 965400 -376.69084 -376.69084 54.722569 136.45375 50.029889 -22.315938 -376.69084 0 965500 -376.95024 -376.95024 -69.44037 -185.69027 48.351051 -70.981894 -376.95024 0 965600 -376.95483 -376.95483 -2.6234131 0.28207418 -6.2907416 -1.8615718 -376.95483 0 965700 -376.95517 -376.95517 1.883244 2.880818 1.1606641 1.6082499 -376.95517 0 965800 -376.95517 -376.95517 -0.35891407 -0.1452025 -0.52096282 -0.41057687 -376.95517 0 965900 -376.95517 -376.95517 -0.11914101 -0.17967019 0.082028693 -0.25978154 -376.95517 0 966000 -376.95517 -376.95517 2.7900365e-05 0.0018224592 -0.0026386865 0.00089992836 -376.95517 0 966100 -376.95517 -376.95517 -0.0001710935 -0.00021431984 -0.00017940508 -0.00011955557 -376.95517 0 966175 -376.95517 -376.95517 -2.3323856e-07 -9.2843881e-08 -5.2425619e-07 -8.2615592e-08 -376.95517 0 Loop time of 1.09016 on 1 procs for 912 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.524643189 -376.955168356 -376.955168356 Force two-norm initial, final = 2.40692 8.05831e-10 Force max component initial, final = 2.01421 6.77941e-10 Final line search alpha, max atom move = 1 6.77941e-10 Iterations, force evaluations = 912 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95899 | 0.95899 | 0.95899 | 0.0 | 87.97 Neigh | 0.028962 | 0.028962 | 0.028962 | 0.0 | 2.66 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 1.97 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.10 Other | | 0.07943 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17602 ave 17602 max 17602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17602 Ave neighs/atom = 151.741 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966175 -376.55787 -376.55787 694.60552 874.79418 287.54484 921.47754 -376.55787 0 966200 -376.76691 -376.76691 -526.35863 -795.21213 -645.40875 -138.45499 -376.76691 0 966300 -376.80795 -376.80795 -13.779046 6.0390077 -19.321227 -28.054919 -376.80795 0 966400 -376.80834 -376.80834 2.9856467 9.1467102 18.672243 -18.862013 -376.80834 0 966500 -376.80835 -376.80835 1.6076119 3.6452839 -0.89534034 2.0728922 -376.80835 0 966600 -376.80836 -376.80836 -0.21914365 -0.51720885 0.17318157 -0.31340368 -376.80836 0 966700 -376.80836 -376.80836 0.00095046515 -0.00016594914 -0.00095335375 0.0039706983 -376.80836 0 966800 -376.80836 -376.80836 -2.340192e-06 -8.489187e-06 1.3795114e-05 -1.2326503e-05 -376.80836 0 966900 -376.80836 -376.80836 -9.4229477e-09 6.843681e-08 -1.9859082e-07 1.0188517e-07 -376.80836 0 966999 -376.80836 -376.80836 6.0529477e-09 5.532122e-09 5.8070768e-09 6.8196443e-09 -376.80836 0 Loop time of 0.973197 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.557866411 -376.808355351 -376.808355351 Force two-norm initial, final = 2.1531 1.5855e-11 Force max component initial, final = 1.19061 8.80754e-12 Final line search alpha, max atom move = 1 8.80754e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86862 | 0.86862 | 0.86862 | 0.0 | 89.25 Neigh | 0.015709 | 0.015709 | 0.015709 | 0.0 | 1.61 Comm | 0.018828 | 0.018828 | 0.018828 | 0.0 | 1.93 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.10 Other | | 0.06887 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17566 ave 17566 max 17566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17566 Ave neighs/atom = 151.431 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966999 -376.37486 -376.37486 688.01785 142.53401 69.822556 1851.697 -376.37486 0 967000 -376.37906 -376.37906 -1217.3234 -1432.8478 -1539.4313 -679.69103 -376.37906 0 967100 -376.59406 -376.59406 -66.575492 -119.304 -41.983141 -38.439336 -376.59406 0 967200 -376.59445 -376.59445 1.3262289 0.90865497 0.49984455 2.5701872 -376.59445 0 967300 -376.59445 -376.59445 -0.48750338 -0.236556 -0.6363786 -0.58957556 -376.59445 0 967400 -376.59445 -376.59445 -0.0021893144 -0.0040237454 0.0072705881 -0.009814786 -376.59445 0 967488 -376.59445 -376.59445 0.00024494774 0.0008685985 -0.0010364824 0.00090272707 -376.59445 0 Loop time of 0.555624 on 1 procs for 489 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.374861966 -376.594452128 -376.594452128 Force two-norm initial, final = 2.85489 2.11291e-06 Force max component initial, final = 2.39269 1.34046e-06 Final line search alpha, max atom move = 1 1.34046e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50649 | 0.50649 | 0.50649 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010249 | 0.010249 | 0.010249 | 0.0 | 1.84 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.10 Other | | 0.03822 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17694 ave 17694 max 17694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17694 Ave neighs/atom = 152.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967488 -376.07539 -376.07539 1083.8714 -234.80493 420.46123 3065.9578 -376.07539 0 967500 -376.26204 -376.26204 -37.445115 285.05248 -111.53308 -285.85474 -376.26204 0 967600 -376.30912 -376.30912 -46.963048 -133.04393 10.346929 -18.192145 -376.30912 0 967700 -376.31059 -376.31059 6.3917544 21.604663 -30.637034 28.207635 -376.31059 0 967800 -376.3119 -376.3119 -58.532382 -0.52010788 -11.92592 -163.15112 -376.3119 0 967900 -376.31264 -376.31264 -10.830102 -4.9589072 -9.5195737 -18.011824 -376.31264 0 968000 -376.31266 -376.31266 2.913155 1.1862518 7.3217187 0.23149458 -376.31266 0 968100 -376.31266 -376.31266 0.59623638 0.80309676 0.042839793 0.94277259 -376.31266 0 968200 -376.31266 -376.31266 -0.059736296 0.47607359 0.19390788 -0.84919035 -376.31266 0 968300 -376.31266 -376.31266 0.01328846 0.12078215 -0.17978635 0.09886958 -376.31266 0 968400 -376.31266 -376.31266 0.0073252284 0.0056791132 0.0020585845 0.014237987 -376.31266 0 968500 -376.31266 -376.31266 0.00034553665 -0.00068782196 -0.00084270018 0.0025671321 -376.31266 0 968600 -376.31266 -376.31266 -0.0010827121 -0.00099813831 -0.00129238 -0.00095761799 -376.31266 0 968700 -376.31266 -376.31266 1.3664702e-07 2.1547571e-07 -4.5344942e-08 2.398103e-07 -376.31266 0 968730 -376.31266 -376.31266 -4.6698775e-08 -6.9357427e-08 -2.881863e-08 -4.1920266e-08 -376.31266 0 Loop time of 1.46994 on 1 procs for 1242 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.075388275 -376.312660402 -376.312660402 Force two-norm initial, final = 4.34204 1.15128e-10 Force max component initial, final = 3.96538 8.97331e-11 Final line search alpha, max atom move = 1 8.97331e-11 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.326 | 1.326 | 1.326 | 0.0 | 90.21 Neigh | 0.007067 | 0.007067 | 0.007067 | 0.0 | 0.48 Comm | 0.027744 | 0.027744 | 0.027744 | 0.0 | 1.89 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.02 Modify | 0.0014801 | 0.0014801 | 0.0014801 | 0.0 | 0.10 Other | | 0.1073 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17900 ave 17900 max 17900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17900 Ave neighs/atom = 154.31 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968730 -375.9436 -375.9436 1085.8397 -156.54154 353.93189 3060.1287 -375.9436 0 968800 -376.13595 -376.13595 26.40658 99.815762 44.254477 -64.8505 -376.13595 0 968900 -376.13719 -376.13719 -4.182864 -5.2168559 0.57250987 -7.9042461 -376.13719 0 969000 -376.13725 -376.13725 0.55757939 -0.070069751 1.313485 0.42932291 -376.13725 0 969100 -376.13725 -376.13725 0.01648034 0.041537941 -0.03511285 0.04301593 -376.13725 0 969160 -376.13725 -376.13725 -0.015897301 -0.027029351 -0.0057957134 -0.014866839 -376.13725 0 Loop time of 0.482954 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.943602921 -376.13724948 -376.13724948 Force two-norm initial, final = 4.27172 4.2799e-05 Force max component initial, final = 3.96564 3.5131e-05 Final line search alpha, max atom move = 1 3.5131e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44026 | 0.44026 | 0.44026 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009161 | 0.009161 | 0.009161 | 0.0 | 1.90 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.10 Other | | 0.03297 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17602 ave 17602 max 17602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17602 Ave neighs/atom = 151.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969160 -375.85182 -375.85182 1082.0171 45.880404 611.03167 2589.1394 -375.85182 0 969200 -375.9809 -375.9809 -53.609819 -51.487607 -17.251869 -92.089981 -375.9809 0 969300 -375.9838 -375.9838 15.647714 11.423668 11.432988 24.086486 -375.9838 0 969400 -375.98383 -375.98383 -1.1328318 0.69755484 -3.8171876 -0.27886269 -375.98383 0 969500 -375.98383 -375.98383 -0.34337825 -0.56380379 0.27452245 -0.74085343 -375.98383 0 969600 -375.98383 -375.98383 -0.00013416929 0.00033597486 0.0023567815 -0.0030952642 -375.98383 0 969700 -375.98383 -375.98383 -2.6509684e-05 -0.00016150096 0.00017141493 -8.944303e-05 -375.98383 0 969800 -375.98383 -375.98383 -9.8814185e-09 -5.5652891e-08 -2.9055706e-07 3.1656569e-07 -375.98383 0 969900 -375.98383 -375.98383 -6.0338037e-09 -4.533293e-09 2.4493327e-08 -3.8061445e-08 -375.98383 0 969908 -375.98383 -375.98383 1.7438965e-09 -6.4323656e-09 -5.7027951e-10 1.2234335e-08 -375.98383 0 Loop time of 0.874488 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.851824107 -375.98382897 -375.98382897 Force two-norm initial, final = 3.73632 2.7975e-11 Force max component initial, final = 3.36081 1.58792e-11 Final line search alpha, max atom move = 1 1.58792e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7979 | 0.7979 | 0.7979 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016142 | 0.016142 | 0.016142 | 0.0 | 1.85 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.10 Other | | 0.05939 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17518 ave 17518 max 17518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17518 Ave neighs/atom = 151.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969908 -375.75814 -375.75814 820.83628 123.19128 472.27004 1867.0475 -375.75814 0 970000 -375.86528 -375.86528 -8.09446 0.24205504 -26.428017 1.9025822 -375.86528 0 970100 -375.86536 -375.86536 1.561431 0.79313967 5.2209099 -1.3297567 -375.86536 0 970200 -375.86536 -375.86536 3.1700191 3.4786685 1.6396291 4.3917597 -375.86536 0 970300 -375.86537 -375.86537 -1.0638463 3.30991 -2.8435113 -3.6579377 -375.86537 0 970400 -375.86537 -375.86537 -0.034577353 -0.15160304 -0.0019137996 0.049784777 -375.86537 0 970500 -375.86537 -375.86537 -0.0038316108 -0.0042689516 0.013396065 -0.020621946 -375.86537 0 970568 -375.86537 -375.86537 -0.0003340824 -0.00079239713 0.00055950697 -0.00076935705 -375.86537 0 Loop time of 0.753425 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 = -375.75813997 -375.865368916 -375.865368916 Force two-norm initial, final = 2.8056 1.88942e-06 Force max component initial, final = 2.4274 1.03025e-06 Final line search alpha, max atom move = 1 1.03025e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68532 | 0.68532 | 0.68532 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014232 | 0.014232 | 0.014232 | 0.0 | 1.89 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.10 Other | | 0.05299 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17520 ave 17520 max 17520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17520 Ave neighs/atom = 151.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970568 -375.65524 -375.65524 930.97948 883.44713 526.00703 1383.4843 -375.65524 0 970600 -375.74804 -375.74804 -25.600366 -24.529419 -10.766042 -41.505638 -375.74804 0 970700 -375.75107 -375.75107 13.23741 16.148015 12.466282 11.097934 -375.75107 0 970800 -375.75111 -375.75111 -0.14800587 -0.39411427 0.071443694 -0.12134703 -375.75111 0 970900 -375.75111 -375.75111 -0.20761706 -0.036156607 -0.25617867 -0.33051591 -375.75111 0 971000 -375.75111 -375.75111 0.25703236 0.14767463 0.54062847 0.082793968 -375.75111 0 971100 -375.75111 -375.75111 0.03443687 0.029622952 0.051438009 0.02224965 -375.75111 0 971200 -375.75111 -375.75111 7.2947962e-06 -0.00018458079 0.00020112113 5.3440478e-06 -375.75111 0 971300 -375.75111 -375.75111 1.1446691e-06 3.302407e-06 -1.0006785e-05 1.0138386e-05 -375.75111 0 971400 -375.75111 -375.75111 -1.8331573e-08 4.6158299e-09 -2.7697428e-08 -3.1913122e-08 -375.75111 0 971497 -375.75111 -375.75111 2.7780759e-09 1.9814018e-09 2.9633576e-09 3.3894683e-09 -375.75111 0 Loop time of 1.06042 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.655243969 -375.751108312 -375.751108312 Force two-norm initial, final = 2.48735 6.52979e-12 Force max component initial, final = 1.80083 4.42258e-12 Final line search alpha, max atom move = 1 4.42258e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96347 | 0.96347 | 0.96347 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020061 | 0.020061 | 0.020061 | 0.0 | 1.89 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.11 Other | | 0.07559 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17538 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17538 Ave neighs/atom = 151.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971497 -375.46353 -375.46353 799.1017 1451.8276 391.40806 554.06947 -375.46353 0 971500 -375.47509 -375.47509 1703.4931 1198.602 1221.6399 2690.2374 -375.47509 0 971600 -375.5778 -375.5778 14.345624 27.72835 12.402217 2.9063071 -375.5778 0 971700 -375.57818 -375.57818 -0.44656704 0.49987488 -1.4597687 -0.37980728 -375.57818 0 971800 -375.57821 -375.57821 0.72594516 1.266552 1.3566129 -0.44532945 -375.57821 0 971900 -375.57821 -375.57821 0.22048908 -0.29441936 0.53362999 0.4222566 -375.57821 0 972000 -375.57821 -375.57821 0.0080851532 0.0050850626 0.01367822 0.0054921771 -375.57821 0 972100 -375.57821 -375.57821 2.487208e-05 3.1522551e-05 8.6442513e-05 -4.3348825e-05 -375.57821 0 972200 -375.57821 -375.57821 5.1851215e-07 -2.3254601e-07 -2.3542962e-07 2.0235121e-06 -375.57821 0 972300 -375.57821 -375.57821 4.5375353e-08 3.6254946e-08 6.534979e-08 3.4521323e-08 -375.57821 0 972322 -375.57821 -375.57821 -2.7526076e-09 -1.7132681e-09 -3.5390532e-09 -3.0055014e-09 -375.57821 0 Loop time of 1.07128 on 1 procs for 825 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.463526702 -375.578207907 -375.578207907 Force two-norm initial, final = 2.29266 8.028e-12 Force max component initial, final = 1.89268 4.61776e-12 Final line search alpha, max atom move = 1 4.61776e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.982 | 0.982 | 0.982 | 0.0 | 91.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017668 | 0.017668 | 0.017668 | 0.0 | 1.65 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.10 Other | | 0.07038 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972322 -375.21745 -375.21745 677.77225 1700.8968 238.82702 93.59297 -375.21745 0 972400 -375.37973 -375.37973 -27.163459 -98.189903 65.780021 -49.080495 -375.37973 0 972500 -375.38125 -375.38125 -0.68052965 -9.0897768 9.6632499 -2.6150621 -375.38125 0 972600 -375.38141 -375.38141 -0.54115863 -0.24172057 -3.3518426 1.9700873 -375.38141 0 972700 -375.38142 -375.38142 0.079440274 0.12936129 0.085225508 0.023734026 -375.38142 0 972797 -375.38142 -375.38142 3.0634253e-05 0.00040896019 -0.00034643287 2.9375446e-05 -375.38142 0 Loop time of 0.513627 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 = -375.217450952 -375.381423676 -375.381423676 Force two-norm initial, final = 2.4972 7.73185e-07 Force max component initial, final = 2.21955 5.32652e-07 Final line search alpha, max atom move = 1 5.32652e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46875 | 0.46875 | 0.46875 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096111 | 0.0096111 | 0.0096111 | 0.0 | 1.87 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.10 Other | | 0.03469 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17600 ave 17600 max 17600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17600 Ave neighs/atom = 151.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972797 -375.05713 -375.05713 694.90661 1718.0796 246.41334 120.22689 -375.05713 0 972800 -375.0914 -375.0914 3279.7792 3425.2397 1794.5675 4619.5303 -375.0914 0 972900 -375.26197 -375.26197 -7.326488 -6.1883324 -14.185701 -1.6054308 -375.26197 0 973000 -375.26303 -375.26303 2.3266148 -4.2651632 17.626324 -6.3813163 -375.26303 0 973100 -375.26324 -375.26324 -6.2418278 -4.9069514 -4.4213308 -9.3972013 -375.26324 0 973200 -375.26324 -375.26324 0.0012975946 0.013239219 0.0036120623 -0.012958497 -375.26324 0 973300 -375.26324 -375.26324 1.3038486e-05 2.0987698e-05 -3.2939576e-05 5.1067334e-05 -375.26324 0 973341 -375.26324 -375.26324 7.9081537e-06 -6.3483403e-06 -2.3109027e-05 5.3181828e-05 -375.26324 0 Loop time of 0.615755 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.05713476 -375.263240948 -375.263240948 Force two-norm initial, final = 2.68296 7.67936e-08 Force max component initial, final = 2.24188 6.94848e-08 Final line search alpha, max atom move = 1 6.94848e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55875 | 0.55875 | 0.55875 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01138 | 0.01138 | 0.01138 | 0.0 | 1.85 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.10 Other | | 0.04487 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17596 ave 17596 max 17596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17596 Ave neighs/atom = 151.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973341 -375.03526 -375.03526 -7.2660907 374.94643 -40.472223 -356.27248 -375.03526 0 973400 -375.22142 -375.22142 92.946624 181.84086 82.748355 14.250657 -375.22142 0 973500 -375.22345 -375.22345 -0.79604287 13.614994 5.4549408 -21.458064 -375.22345 0 973600 -375.22381 -375.22381 -2.1381349 -1.2682255 -4.5524835 -0.59369555 -375.22381 0 973700 -375.22381 -375.22381 -0.8896476 -0.80892329 -0.97543725 -0.88458227 -375.22381 0 973800 -375.22381 -375.22381 0.01954393 -0.083563926 0.06350867 0.078687045 -375.22381 0 973900 -375.22381 -375.22381 0.079952877 0.069923239 0.091312376 0.078623015 -375.22381 0 973969 -375.22381 -375.22381 -0.0050910081 0.0072770874 -0.013464156 -0.0090859562 -375.22381 0 Loop time of 0.731639 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.035264148 -375.223812976 -375.223812976 Force two-norm initial, final = 1.75922 2.51983e-05 Force max component initial, final = 1.03675 1.7564e-05 Final line search alpha, max atom move = 1 1.7564e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66585 | 0.66585 | 0.66585 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013989 | 0.013989 | 0.013989 | 0.0 | 1.91 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.11 Other | | 0.05086 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17538 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17538 Ave neighs/atom = 151.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973969 -375.17777 -375.17777 -79.587557 -312.36828 -175.05485 248.66046 -375.17777 0 974000 -375.19788 -375.19788 -174.49009 -314.06656 -101.35977 -108.04394 -375.19788 0 974100 -375.20057 -375.20057 30.77727 24.013269 7.5151482 60.803393 -375.20057 0 974200 -375.20078 -375.20078 -10.483699 -9.5687526 -24.202665 2.3203195 -375.20078 0 974300 -375.20083 -375.20083 -3.9543186 -6.8939689 -7.2107284 2.2417416 -375.20083 0 974400 -375.20083 -375.20083 0.0017720368 0.016606308 0.030366194 -0.041656392 -375.20083 0 974500 -375.20083 -375.20083 -0.0093206264 -0.01114822 -0.0045493088 -0.012264351 -375.20083 0 974600 -375.20083 -375.20083 -0.00026682871 0.0004773974 -0.00037175841 -0.00090612512 -375.20083 0 974700 -375.20083 -375.20083 4.7278752e-06 -2.2947698e-05 0.00012577586 -8.864454e-05 -375.20083 0 974800 -375.20083 -375.20083 1.8040755e-09 5.2405875e-09 1.771536e-08 -1.7543721e-08 -375.20083 0 974900 -375.20083 -375.20083 -1.1404951e-09 1.4716541e-10 -1.2957918e-09 -2.272859e-09 -375.20083 0 974917 -375.20083 -375.20083 9.9639888e-10 -1.7562668e-09 2.8610313e-09 1.8844321e-09 -375.20083 0 Loop time of 1.09471 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 = -375.17776884 -375.200832327 -375.200832327 Force two-norm initial, final = 0.823916 5.87643e-12 Force max component initial, final = 0.40773 3.73373e-12 Final line search alpha, max atom move = 1 3.73373e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99628 | 0.99628 | 0.99628 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 2.01 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.11 Other | | 0.07503 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17512 ave 17512 max 17512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17512 Ave neighs/atom = 150.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974917 -375.05663 -375.05663 -293.18902 89.490778 -55.497167 -913.56067 -375.05663 0 975000 -375.20372 -375.20372 -3.0912815 3.9922046 -11.549495 -1.7165542 -375.20372 0 975100 -375.20411 -375.20411 -7.1762439 -9.450375 -5.917265 -6.1610918 -375.20411 0 975200 -375.20414 -375.20414 0.8009346 1.1266273 0.56169774 0.71447872 -375.20414 0 975300 -375.20414 -375.20414 0.0023424972 -0.024677295 -0.0012882472 0.032993034 -375.20414 0 975400 -375.20414 -375.20414 3.4653551e-06 4.3290371e-06 -2.2959069e-05 2.9026097e-05 -375.20414 0 975500 -375.20414 -375.20414 7.0202845e-07 3.5985723e-06 -8.8911664e-06 7.3986795e-06 -375.20414 0 975600 -375.20414 -375.20414 -1.9278213e-08 -4.1162495e-08 7.7751164e-10 -1.7449657e-08 -375.20414 0 975620 -375.20414 -375.20414 -4.7107912e-10 -7.5197441e-10 1.8688607e-09 -2.5301236e-09 -375.20414 0 Loop time of 0.81108 on 1 procs for 703 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 = -375.056626928 -375.204136089 -375.204136089 Force two-norm initial, final = 2.00975 7.40784e-12 Force max component initial, final = 1.19175 3.29775e-12 Final line search alpha, max atom move = 1 3.29775e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73874 | 0.73874 | 0.73874 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015482 | 0.015482 | 0.015482 | 0.0 | 1.91 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.10 Other | | 0.05588 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17538 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17538 Ave neighs/atom = 151.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975620 -375.05664 -375.05664 -260.92223 237.66378 -73.010197 -947.42028 -375.05664 0 975700 -375.20904 -375.20904 -25.110527 34.777664 -93.139761 -16.969484 -375.20904 0 975800 -375.23414 -375.23414 4.1455001 -12.471643 8.7291265 16.179017 -375.23414 0 975900 -375.23627 -375.23627 41.036641 31.719371 60.791471 30.599081 -375.23627 0 976000 -375.23659 -375.23659 -0.098067402 -6.4908523 -19.86376 26.06041 -375.23659 0 976100 -375.23667 -375.23667 -1.7956628 -0.64432494 -8.0075833 3.2649199 -375.23667 0 976200 -375.23668 -375.23668 1.5122811 1.5156841 1.7474778 1.2736815 -375.23668 0 976300 -375.23668 -375.23668 -0.00054115045 0.00077266772 -0.038194277 0.035798158 -375.23668 0 976367 -375.23668 -375.23668 0.00096846605 0.0020091118 0.00067885737 0.00021742896 -375.23668 0 Loop time of 0.908471 on 1 procs for 747 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 = -375.056641515 -375.236679594 -375.236679594 Force two-norm initial, final = 2.06607 3.81064e-06 Force max component initial, final = 1.23463 2.60564e-06 Final line search alpha, max atom move = 1 2.60564e-06 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78549 | 0.78549 | 0.78549 | 0.0 | 86.46 Neigh | 0.044755 | 0.044755 | 0.044755 | 0.0 | 4.93 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 2.00 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.10 Other | | 0.05907 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 84 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976367 -375.15957 -375.15957 -399.26105 303.86536 -313.06396 -1188.5846 -375.15957 0 976400 -375.35971 -375.35971 -524.87995 -751.37819 -751.80371 -71.457952 -375.35971 0 976500 -375.38583 -375.38583 -22.84999 -69.43337 20.386092 -19.502693 -375.38583 0 976600 -375.38987 -375.38987 5.3773016 7.822521 4.4014065 3.9079774 -375.38987 0 976700 -375.38991 -375.38991 -4.9524107 -2.2065318 -7.0768452 -5.5738552 -375.38991 0 976800 -375.38991 -375.38991 -0.098419108 -0.13987934 -0.1260652 -0.029312779 -375.38991 0 976900 -375.38991 -375.38991 -0.031226884 -0.040668482 -0.021558877 -0.031453294 -375.38991 0 977000 -375.38991 -375.38991 -0.014921453 -0.020238379 -0.0097444351 -0.014781546 -375.38991 0 977100 -375.38991 -375.38991 -3.2688076e-05 -0.00056740398 0.00014282763 0.00032651212 -375.38991 0 977151 -375.38991 -375.38991 2.0198059e-06 -3.4318278e-06 3.8964643e-06 5.5947811e-06 -375.38991 0 Loop time of 1.04811 on 1 procs for 784 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 = -375.159568125 -375.389914939 -375.389914939 Force two-norm initial, final = 2.35608 1.27339e-08 Force max component initial, final = 1.54247 7.2688e-09 Final line search alpha, max atom move = 1 7.2688e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96143 | 0.96143 | 0.96143 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022596 | 0.022596 | 0.022596 | 0.0 | 2.16 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.09 Other | | 0.06299 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977151 -375.38697 -375.38697 -76.949854 879.57047 -387.13501 -723.28502 -375.38697 0 977200 -375.58363 -375.58363 6.6485542 16.273512 -23.410503 27.082654 -375.58363 0 977300 -375.59089 -375.59089 -90.702261 -91.792064 -138.15011 -42.164611 -375.59089 0 977400 -375.59163 -375.59163 -41.422054 -0.49392613 -72.825521 -50.946715 -375.59163 0 977500 -375.59185 -375.59185 -1.8754985 -1.2719776 -2.2001228 -2.1543951 -375.59185 0 977600 -375.59186 -375.59186 -0.72566828 -1.2594111 -0.93882656 0.021232839 -375.59186 0 977700 -375.59186 -375.59186 -0.098544712 -0.14699232 -0.14980209 0.0011602728 -375.59186 0 977800 -375.59186 -375.59186 -0.39495452 -0.098422712 -0.5962776 -0.49016325 -375.59186 0 977900 -375.59186 -375.59186 -0.0025515212 -0.006832025 0.021766279 -0.022588818 -375.59186 0 978000 -375.59186 -375.59186 0.00050422203 0.00051425192 0.00031155084 0.00068686334 -375.59186 0 978100 -375.59186 -375.59186 -3.1179143e-08 -1.8394256e-07 2.4585917e-07 -1.5545405e-07 -375.59186 0 978171 -375.59186 -375.59186 2.5941386e-08 5.4904871e-09 8.3486899e-08 -1.1153229e-08 -375.59186 0 Loop time of 1.22639 on 1 procs for 1020 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 = -375.386967734 -375.591856841 -375.591856841 Force two-norm initial, final = 2.33241 1.10384e-10 Force max component initial, final = 1.13854 1.08053e-10 Final line search alpha, max atom move = 1 1.08053e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033262 | 0.033262 | 0.033262 | 0.0 | 2.71 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.10 Other | | 0.08215 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17636 Ave neighs/atom = 152.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978171 -375.58623 -375.58623 -136.74136 509.31221 -510.48513 -409.05116 -375.58623 0 978200 -375.80691 -375.80691 -537.34888 -357.26881 -1059.4956 -195.28225 -375.80691 0 978300 -375.81917 -375.81917 -73.57557 -39.430779 -87.208267 -94.087663 -375.81917 0 978400 -375.82123 -375.82123 -59.321335 -98.167847 -73.611941 -6.1842164 -375.82123 0 978500 -375.82138 -375.82138 -0.49436311 -0.63606368 -2.4528507 1.6058251 -375.82138 0 978600 -375.82139 -375.82139 1.2054349 1.5114243 0.036164631 2.0687157 -375.82139 0 978700 -375.82139 -375.82139 -0.11794292 -0.058569128 -0.14737139 -0.14788824 -375.82139 0 978800 -375.82139 -375.82139 0.0040111482 0.0011851686 0.0083445586 0.0025037175 -375.82139 0 978900 -375.82139 -375.82139 -9.6923633e-05 -0.00010474649 -5.9122995e-05 -0.00012690142 -375.82139 0 978942 -375.82139 -375.82139 -8.1725085e-08 -2.9646498e-08 3.2806614e-08 -2.4833537e-07 -375.82139 0 Loop time of 0.836177 on 1 procs for 771 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 = -375.586225704 -375.821392707 -375.821392707 Force two-norm initial, final = 2.06405 5.49239e-09 Force max component initial, final = 0.660423 1.95234e-09 Final line search alpha, max atom move = 1 1.95234e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76461 | 0.76461 | 0.76461 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015219 | 0.015219 | 0.015219 | 0.0 | 1.82 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.10 Other | | 0.05535 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17654 ave 17654 max 17654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17654 Ave neighs/atom = 152.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978942 -375.83173 -375.83173 -225.18857 -307.6801 -531.56047 163.67484 -375.83173 0 979000 -376.043 -376.043 -78.046433 -357.97782 248.19059 -124.35207 -376.043 0 979100 -376.0485 -376.0485 19.560525 29.934338 18.30434 10.442898 -376.0485 0 979200 -376.04869 -376.04869 -0.33283276 1.5309133 -3.5939545 1.064543 -376.04869 0 979300 -376.04871 -376.04871 -0.5770145 -2.1531663 1.3506526 -0.92852984 -376.04871 0 979400 -376.04871 -376.04871 -0.02610854 -0.11071351 -0.02249253 0.054880416 -376.04871 0 979466 -376.04871 -376.04871 -0.0029038596 -0.0041808888 -0.0024814183 -0.0020492717 -376.04871 0 Loop time of 0.569331 on 1 procs for 524 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 = -375.83173143 -376.048705303 -376.048705303 Force two-norm initial, final = 1.84923 9.04412e-06 Force max component initial, final = 0.687637 5.41042e-06 Final line search alpha, max atom move = 1 5.41042e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51934 | 0.51934 | 0.51934 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010722 | 0.010722 | 0.010722 | 0.0 | 1.88 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.11 Other | | 0.03856 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979466 -376.07169 -376.07169 51.702762 -571.15728 -280.58328 1006.8488 -376.07169 0 979500 -376.26408 -376.26408 -233.53312 -21.114098 -304.11516 -375.37011 -376.26408 0 979600 -376.27914 -376.27914 -16.644207 20.061612 -102.48199 32.487756 -376.27914 0 979700 -376.27951 -376.27951 4.1909763 5.8522535 6.4903772 0.23029828 -376.27951 0 979800 -376.27956 -376.27956 5.2421595 9.279327 6.1724639 0.2746877 -376.27956 0 979900 -376.27956 -376.27956 -0.063908417 -0.10662357 -0.15194537 0.066843689 -376.27956 0 980000 -376.27956 -376.27956 -0.0095525431 -0.028751448 -0.030405039 0.030498857 -376.27956 0 980007 -376.27956 -376.27956 0.015377246 0.0041671945 0.028792396 0.013172147 -376.27956 0 Loop time of 0.588828 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.071685914 -376.279558351 -376.279558351 Force two-norm initial, final = 2.14523 4.60631e-05 Force max component initial, final = 1.30091 3.72429e-05 Final line search alpha, max atom move = 1 3.72429e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53804 | 0.53804 | 0.53804 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010766 | 0.010766 | 0.010766 | 0.0 | 1.83 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.10 Other | | 0.03931 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980007 -376.28845 -376.28845 59.592341 -915.22178 -57.323481 1151.3223 -376.28845 0 980100 -376.43841 -376.43841 -64.619417 8.0643436 -115.25371 -86.66889 -376.43841 0 980200 -376.43935 -376.43935 13.913923 20.468116 11.212474 10.06118 -376.43935 0 980300 -376.43937 -376.43937 0.0038421664 -0.32893822 0.091162472 0.24930225 -376.43937 0 980400 -376.43938 -376.43938 0.31266964 0.39338751 0.32958085 0.21504057 -376.43938 0 980500 -376.43938 -376.43938 -0.095245656 -0.02133422 -0.10145053 -0.16295222 -376.43938 0 980600 -376.43938 -376.43938 -0.0040043923 -0.02174453 0.002532825 0.0071985281 -376.43938 0 980700 -376.43938 -376.43938 -0.016210459 -0.0070662393 -0.024695094 -0.016870045 -376.43938 0 980746 -376.43938 -376.43938 0.0013457229 0.0014497912 0.0014440012 0.0011433762 -376.43938 0 Loop time of 0.826923 on 1 procs for 739 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.288447565 -376.439376065 -376.439376065 Force two-norm initial, final = 2.24285 5.54864e-06 Force max component initial, final = 1.48813 1.87752e-06 Final line search alpha, max atom move = 1 1.87752e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75541 | 0.75541 | 0.75541 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015998 | 0.015998 | 0.015998 | 0.0 | 1.93 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.10 Other | | 0.05457 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980746 -376.40653 -376.40653 -5.0569832 -1142.3195 23.398062 1103.7505 -376.40653 0 980800 -376.50806 -376.50806 -8.6400908 19.960909 -51.505841 5.6246594 -376.50806 0 980900 -376.5101 -376.5101 -5.3259162 -9.1941621 -2.1894288 -4.5941575 -376.5101 0 981000 -376.51026 -376.51026 0.53893759 -0.86062808 1.6194422 0.85799868 -376.51026 0 981100 -376.51026 -376.51026 -0.84404421 -0.84677357 -3.1086109 1.4232519 -376.51026 0 981200 -376.51026 -376.51026 0.18233924 0.095120477 0.10101679 0.35088046 -376.51026 0 981300 -376.51026 -376.51026 0.27304068 0.37395628 0.042561325 0.40260444 -376.51026 0 981400 -376.51026 -376.51026 0.083544583 -0.023513764 0.24625531 0.027892207 -376.51026 0 981500 -376.51026 -376.51026 0.00068292524 -0.0011403624 0.0035300678 -0.00034092967 -376.51026 0 981569 -376.51026 -376.51026 -0.00044913305 -0.00073179862 -0.00091047364 0.00029487311 -376.51026 0 Loop time of 0.943927 on 1 procs for 823 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 = -376.406532144 -376.510261109 -376.510261109 Force two-norm initial, final = 2.24189 1.67257e-06 Force max component initial, final = 1.47683 1.17516e-06 Final line search alpha, max atom move = 1 1.17516e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86141 | 0.86141 | 0.86141 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017602 | 0.017602 | 0.017602 | 0.0 | 1.86 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.11 Other | | 0.06373 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17692 ave 17692 max 17692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17692 Ave neighs/atom = 152.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981569 -376.46955 -376.46955 -88.911211 -1193.7252 168.53182 758.45972 -376.46955 0 981600 -376.53329 -376.53329 -273.37344 7.072825 -308.69746 -518.49569 -376.53329 0 981700 -376.537 -376.537 1.8450016 -2.6642103 5.0600902 3.1391249 -376.537 0 981800 -376.53714 -376.53714 7.9214897 3.5110393 8.7849418 11.468488 -376.53714 0 981900 -376.53715 -376.53715 -0.12322406 0.1587267 0.086555295 -0.61495416 -376.53715 0 982000 -376.53715 -376.53715 0.0020248363 0.00098334659 0.0025278975 0.0025632647 -376.53715 0 982100 -376.53715 -376.53715 -7.187451e-08 -2.6715331e-07 6.8553699e-07 -6.340072e-07 -376.53715 0 982118 -376.53715 -376.53715 2.3195608e-07 4.0211013e-07 -5.131313e-07 8.068894e-07 -376.53715 0 Loop time of 0.691075 on 1 procs for 549 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 = -376.469545391 -376.537150651 -376.537150651 Force two-norm initial, final = 2.01367 1.37563e-09 Force max component initial, final = 1.54138 1.03864e-09 Final line search alpha, max atom move = 1 1.03864e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62428 | 0.62428 | 0.62428 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011823 | 0.011823 | 0.011823 | 0.0 | 1.71 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.10 Other | | 0.05417 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982118 -376.54859 -376.54859 -361.89373 -886.52768 136.3802 -335.53369 -376.54859 0 982200 -376.60381 -376.60381 -2.4625825 -8.2567605 -9.5622433 10.431256 -376.60381 0 982300 -376.60398 -376.60398 4.6656424 0.67230195 11.260986 2.0636395 -376.60398 0 982400 -376.604 -376.604 0.67043316 0.03711176 1.2028786 0.77130913 -376.604 0 982500 -376.604 -376.604 -0.00099241207 -0.005660704 0.0014628065 0.0012206612 -376.604 0 982600 -376.604 -376.604 5.0637697e-05 0.00014915985 -0.00021432451 0.00021707775 -376.604 0 982700 -376.604 -376.604 -9.7433755e-08 -2.8407626e-08 -2.1401984e-07 -4.9873803e-08 -376.604 0 982777 -376.604 -376.604 9.0621662e-11 -5.8356008e-10 1.1322189e-09 -2.7679387e-10 -376.604 0 Loop time of 0.836367 on 1 procs for 659 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 = -376.548594573 -376.603999604 -376.603999604 Force two-norm initial, final = 1.49642 3.31205e-12 Force max component initial, final = 1.1429 1.45591e-12 Final line search alpha, max atom move = 1 1.45591e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75165 | 0.75165 | 0.75165 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014506 | 0.014506 | 0.014506 | 0.0 | 1.73 Output | 0.0040154 | 0.0040154 | 0.0040154 | 0.0 | 0.48 Modify | 0.012683 | 0.012683 | 0.012683 | 0.0 | 1.52 Other | | 0.05352 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982777 -376.70907 -376.70907 -287.27509 424.95572 -158.01315 -1128.7678 -376.70907 0 982800 -376.75421 -376.75421 -72.768084 -44.394335 -138.03776 -35.87216 -376.75421 0 982900 -376.75913 -376.75913 -1.4883361 5.1635885 -4.8350705 -4.7935264 -376.75913 0 983000 -376.75919 -376.75919 -1.5706858 -1.8532881 -5.7384717 2.8797025 -376.75919 0 983100 -376.75919 -376.75919 -0.029028225 -0.16654717 -0.17999186 0.25945435 -376.75919 0 983200 -376.75919 -376.75919 -0.00041080703 -0.0003967595 -0.00023969887 -0.00059596273 -376.75919 0 983300 -376.75919 -376.75919 -1.972909e-07 -7.5252634e-07 4.4663621e-08 1.1599001e-07 -376.75919 0 983400 -376.75919 -376.75919 2.718898e-09 2.4065429e-09 1.6342298e-09 4.1159213e-09 -376.75919 0 983460 -376.75919 -376.75919 -3.9115796e-09 -9.2478635e-10 -2.7312041e-09 -8.0787483e-09 -376.75919 0 Loop time of 0.899351 on 1 procs for 683 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.709068283 -376.759191878 -376.759191878 Force two-norm initial, final = 1.78533 1.11434e-11 Force max component initial, final = 1.45242 1.04084e-11 Final line search alpha, max atom move = 1 1.04084e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82768 | 0.82768 | 0.82768 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015443 | 0.015443 | 0.015443 | 0.0 | 1.72 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.05524 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17788 ave 17788 max 17788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17788 Ave neighs/atom = 153.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983460 -376.89606 -376.89606 -391.64023 839.12294 -128.62086 -1885.4228 -376.89606 0 983500 -376.96243 -376.96243 271.41767 508.16993 247.74366 58.339428 -376.96243 0 983600 -376.96635 -376.96635 -83.836735 -142.53094 -40.250584 -68.728679 -376.96635 0 983700 -376.96663 -376.96663 -6.1786887 -9.7567348 -8.8487904 0.069459194 -376.96663 0 983800 -376.96665 -376.96665 -0.00095789009 -0.01012779 -0.0030971644 0.010351284 -376.96665 0 983900 -376.96665 -376.96665 -4.0523298e-05 -0.0001207071 0.00021940992 -0.00022027272 -376.96665 0 984000 -376.96665 -376.96665 8.3812448e-07 3.9854478e-07 2.2413739e-06 -1.2554525e-07 -376.96665 0 984100 -376.96665 -376.96665 1.6847856e-08 5.5748688e-08 3.3980404e-08 -3.9185524e-08 -376.96665 0 984135 -376.96665 -376.96665 -4.6357709e-08 -3.163745e-08 -4.601855e-08 -6.1417127e-08 -376.96665 0 Loop time of 0.788541 on 1 procs for 675 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 = -376.896055526 -376.966652523 -376.966652523 Force two-norm initial, final = 2.79741 1.07282e-10 Force max component initial, final = 2.42283 7.91877e-11 Final line search alpha, max atom move = 1 7.91877e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71659 | 0.71659 | 0.71659 | 0.0 | 90.88 Neigh | 0.0021672 | 0.0021672 | 0.0021672 | 0.0 | 0.27 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 1.86 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.10 Other | | 0.05422 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984135 -376.99841 -376.99841 18.514336 2315.9875 94.661871 -2355.1063 -376.99841 0 984200 -377.14872 -377.14872 198.37394 19.859178 285.08316 290.17949 -377.14872 0 984300 -377.15372 -377.15372 -11.780431 -11.757478 -20.638606 -2.9452083 -377.15372 0 984400 -377.15407 -377.15407 -2.6583848 0.54863523 -3.4857134 -5.0380762 -377.15407 0 984500 -377.15412 -377.15412 -2.2184842 14.267573 -0.81209549 -20.11093 -377.15412 0 984600 -377.15412 -377.15412 0.69113617 1.7330226 -0.3798267 0.72021263 -377.15412 0 984700 -377.15413 -377.15413 0.18358366 0.33952154 0.39939903 -0.18816961 -377.15413 0 984800 -377.15413 -377.15413 0.39122283 0.69233298 0.24319443 0.23814109 -377.15413 0 984900 -377.15413 -377.15413 0.027527564 0.01854839 0.044309262 0.01972504 -377.15413 0 985000 -377.15413 -377.15413 -0.00053239748 -0.0006732188 -0.00065908457 -0.00026488908 -377.15413 0 985053 -377.15413 -377.15413 -9.8805843e-06 -1.0589343e-05 -8.2604826e-07 -1.8226361e-05 -377.15413 0 Loop time of 1.23008 on 1 procs for 918 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.99840533 -377.154125164 -377.154125164 Force two-norm initial, final = 4.34956 4.07293e-08 Force max component initial, final = 3.02229 2.35486e-08 Final line search alpha, max atom move = 1 2.35486e-08 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.076 | 1.076 | 1.076 | 0.0 | 87.47 Neigh | 0.04638 | 0.04638 | 0.04638 | 0.0 | 3.77 Comm | 0.029239 | 0.029239 | 0.029239 | 0.0 | 2.38 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.08 Other | | 0.07722 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17614 ave 17614 max 17614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17614 Ave neighs/atom = 151.845 Neighbor list builds = 80 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985053 -377.07397 -377.07397 237.6334 2513.8689 117.59266 -1918.5614 -377.07397 0 985100 -377.29356 -377.29356 -133.29506 -162.31149 -93.18248 -144.3912 -377.29356 0 985200 -377.3017 -377.3017 17.635371 36.766743 -20.825215 36.964583 -377.3017 0 985300 -377.30238 -377.30238 4.5177671 8.7726672 4.5953924 0.18524157 -377.30238 0 985400 -377.30239 -377.30239 0.7531813 -0.78792789 2.0994644 0.94800741 -377.30239 0 985500 -377.30239 -377.30239 0.40084939 0.26554362 0.44643017 0.49057439 -377.30239 0 985600 -377.30239 -377.30239 9.3412739e-05 -0.019712255 0.037808172 -0.017815678 -377.30239 0 985700 -377.30239 -377.30239 -0.0032289154 -0.025144777 0.022941099 -0.0074830681 -377.30239 0 985800 -377.30239 -377.30239 -9.450445e-05 2.6373788e-06 -0.0002378325 -4.8318229e-05 -377.30239 0 985852 -377.30239 -377.30239 -5.6489063e-08 2.9720487e-08 -1.3439095e-06 1.1447218e-06 -377.30239 0 Loop time of 1.15298 on 1 procs for 799 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 = -377.07396878 -377.3023867 -377.3023867 Force two-norm initial, final = 4.22973 1.05754e-08 Force max component initial, final = 3.22381 2.96101e-09 Final line search alpha, max atom move = 1 2.96101e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99783 | 0.99783 | 0.99783 | 0.0 | 86.54 Neigh | 0.049515 | 0.049515 | 0.049515 | 0.0 | 4.29 Comm | 0.019229 | 0.019229 | 0.019229 | 0.0 | 1.67 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.09 Other | | 0.08527 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17904 ave 17904 max 17904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17904 Ave neighs/atom = 154.345 Neighbor list builds = 76 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985852 -376.96708 -376.96708 1178.1519 3392.3055 585.03716 -442.88693 -376.96708 0 985900 -377.23286 -377.23286 251.62466 28.724871 438.15864 287.99046 -377.23286 0 986000 -377.24408 -377.24408 -9.5023205 -16.917935 7.8345233 -19.423549 -377.24408 0 986100 -377.2445 -377.2445 -7.7769686 -12.08335 -5.1993683 -6.0481871 -377.2445 0 986200 -377.2445 -377.2445 0.50260609 0.19316042 0.67673442 0.63792344 -377.2445 0 986300 -377.2445 -377.2445 0.061934878 0.088466463 0.072023203 0.025314968 -377.2445 0 986400 -377.2445 -377.2445 0.01345853 0.045467847 0.0047386109 -0.0098308686 -377.2445 0 986500 -377.2445 -377.2445 0.015173732 0.0058838993 0.019169143 0.020468152 -377.2445 0 986588 -377.2445 -377.2445 0.0023610561 0.0023083566 0.00057616735 0.0041986442 -377.2445 0 Loop time of 0.873181 on 1 procs for 736 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 = -376.967082287 -377.244501863 -377.244501863 Force two-norm initial, final = 4.68773 6.23651e-06 Force max component initial, final = 4.34765 5.3988e-06 Final line search alpha, max atom move = 1 5.3988e-06 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80308 | 0.80308 | 0.80308 | 0.0 | 91.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 1.70 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.10 Other | | 0.05428 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17960 ave 17960 max 17960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17960 Ave neighs/atom = 154.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986588 -376.65859 -376.65859 1777.7967 2784.0845 1077.293 1472.0125 -376.65859 0 986600 -376.93026 -376.93026 -161.14539 -398.85428 40.75472 -125.3366 -376.93026 0 986700 -376.96838 -376.96838 -35.794532 24.957294 -115.63199 -16.708902 -376.96838 0 986800 -376.96984 -376.96984 6.5334975 20.092189 -5.2975678 4.805871 -376.96984 0 986900 -376.97011 -376.97011 -2.5162065 -3.3671714 -3.3318547 -0.84959353 -376.97011 0 987000 -376.97012 -376.97012 0.69784598 0.74481472 1.3456116 0.00311157 -376.97012 0 987100 -376.97012 -376.97012 0.039479945 0.029391935 0.046530002 0.042517899 -376.97012 0 987200 -376.97012 -376.97012 8.3061101e-05 -0.00016790023 0.00024509135 0.00017199219 -376.97012 0 987233 -376.97012 -376.97012 -1.7018253e-06 1.8340336e-06 2.4860962e-06 -9.4256059e-06 -376.97012 0 Loop time of 0.792567 on 1 procs for 645 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.658592612 -376.970118258 -376.970118258 Force two-norm initial, final = 4.63295 2.62542e-08 Force max component initial, final = 3.57301 1.21019e-08 Final line search alpha, max atom move = 1 1.21019e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72824 | 0.72824 | 0.72824 | 0.0 | 91.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013506 | 0.013506 | 0.013506 | 0.0 | 1.70 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.09 Other | | 0.04995 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17950 ave 17950 max 17950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17950 Ave neighs/atom = 154.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987233 -376.22448 -376.22448 1982.6511 1569.4228 1300.4001 3078.1303 -376.22448 0 987300 -376.61215 -376.61215 74.091154 80.888939 32.060456 109.32407 -376.61215 0 987400 -376.62429 -376.62429 3.777741 11.649703 12.814159 -13.130638 -376.62429 0 987500 -376.62461 -376.62461 0.95710446 1.9144928 -1.6582851 2.6151057 -376.62461 0 987600 -376.62463 -376.62463 0.15160001 -0.65507401 -0.70441673 1.8142908 -376.62463 0 987700 -376.62463 -376.62463 0.00021746595 -0.0031610892 0.0066220524 -0.0028085654 -376.62463 0 987800 -376.62463 -376.62463 0.00025293479 0.00022261265 7.4491228e-05 0.00046170048 -376.62463 0 987863 -376.62463 -376.62463 -2.6697508e-06 8.5635598e-06 -2.5280666e-06 -1.4044745e-05 -376.62463 0 Loop time of 0.836615 on 1 procs for 630 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.224476077 -376.624629581 -376.624629581 Force two-norm initial, final = 5.21441 2.18654e-08 Force max component initial, final = 3.95535 1.79998e-08 Final line search alpha, max atom move = 1 1.79998e-08 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72705 | 0.72705 | 0.72705 | 0.0 | 86.90 Neigh | 0.032081 | 0.032081 | 0.032081 | 0.0 | 3.83 Comm | 0.016085 | 0.016085 | 0.016085 | 0.0 | 1.92 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.09 Other | | 0.06053 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17766 ave 17766 max 17766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17766 Ave neighs/atom = 153.155 Neighbor list builds = 61 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987863 -376.00913 -376.00913 1733.7411 576.92152 899.18304 3725.1186 -376.00913 0 987900 -376.34997 -376.34997 381.1447 43.978825 743.88801 355.56726 -376.34997 0 988000 -376.37097 -376.37097 -2.0997852 22.852844 -19.479762 -9.6724369 -376.37097 0 988100 -376.37186 -376.37186 -15.420434 17.340567 -29.528457 -34.073411 -376.37186 0 988200 -376.37198 -376.37198 -0.70358135 0.82637622 -2.8808357 -0.056284565 -376.37198 0 988300 -376.37198 -376.37198 0.16513152 -0.29232421 0.94432828 -0.1566095 -376.37198 0 988400 -376.37198 -376.37198 0.79293351 0.8396613 0.56301267 0.97612655 -376.37198 0 988500 -376.37198 -376.37198 0.033668783 -0.0076985409 0.20616269 -0.0974578 -376.37198 0 988600 -376.37198 -376.37198 0.12101919 0.080522579 0.15109158 0.13144341 -376.37198 0 988668 -376.37198 -376.37198 0.0002824171 0.0027098459 -0.0070028293 0.0051402347 -376.37198 0 Loop time of 1.17405 on 1 procs for 805 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 = -376.00912552 -376.371984025 -376.371984025 Force two-norm initial, final = 5.45902 1.17999e-05 Force max component initial, final = 4.79767 9.04827e-06 Final line search alpha, max atom move = 1 9.04827e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.006 | 1.006 | 1.006 | 0.0 | 85.68 Neigh | 0.039166 | 0.039166 | 0.039166 | 0.0 | 3.34 Comm | 0.049858 | 0.049858 | 0.049858 | 0.0 | 4.25 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.08 Other | | 0.07794 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988668 -375.94255 -375.94255 1318.2165 -167.27132 430.80034 3691.1204 -375.94255 0 988700 -376.1938 -376.1938 102.39405 280.41958 146.69838 -119.93582 -376.1938 0 988800 -376.22442 -376.22442 65.633743 43.16081 79.806734 73.933684 -376.22442 0 988900 -376.23555 -376.23555 4.5019732 -42.210441 106.51391 -50.797552 -376.23555 0 989000 -376.23803 -376.23803 1.7433288 3.2541865 2.749956 -0.77415618 -376.23803 0 989100 -376.23811 -376.23811 0.046628783 0.46726537 6.1225775 -6.4499565 -376.23811 0 989200 -376.23811 -376.23811 0.6346964 0.82664251 0.97390149 0.10354521 -376.23811 0 989300 -376.23811 -376.23811 0.68703559 1.5158252 0.91774702 -0.37246543 -376.23811 0 989400 -376.23811 -376.23811 0.0085234073 0.022034797 0.00092537346 0.0026100512 -376.23811 0 989500 -376.23811 -376.23811 0.00070934924 0.0005593452 0.00092033854 0.00064836399 -376.23811 0 989600 -376.23811 -376.23811 0.0020292561 0.001728998 0.0034832855 0.00087548476 -376.23811 0 989700 -376.23811 -376.23811 3.9612745e-05 3.8494397e-05 2.2161975e-05 5.8181863e-05 -376.23811 0 989800 -376.23811 -376.23811 1.4437749e-06 1.2933659e-06 1.7029903e-06 1.3349685e-06 -376.23811 0 989900 -376.23811 -376.23811 -8.0395709e-09 1.486853e-08 -2.3690128e-08 -1.5297115e-08 -376.23811 0 989933 -376.23811 -376.23811 9.0717094e-10 -6.6911395e-10 3.342857e-09 4.7769776e-11 -376.23811 0 Loop time of 1.61741 on 1 procs for 1265 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 = -375.942551336 -376.238111863 -376.238111863 Force two-norm initial, final = 5.20506 5.02836e-12 Force max component initial, final = 4.76406 4.33881e-12 Final line search alpha, max atom move = 1 4.33881e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4058 | 1.4058 | 1.4058 | 0.0 | 86.92 Neigh | 0.070176 | 0.070176 | 0.070176 | 0.0 | 4.34 Comm | 0.034191 | 0.034191 | 0.034191 | 0.0 | 2.11 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.09 Other | | 0.1055 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17658 ave 17658 max 17658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17658 Ave neighs/atom = 152.224 Neighbor list builds = 90 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989933 -376.02841 -376.02841 625.72262 -604.6278 -92.973844 2574.7695 -376.02841 0 990000 -376.16461 -376.16461 -4.2459313 59.963001 -53.422785 -19.27801 -376.16461 0 990100 -376.16624 -376.16624 21.508864 40.333004 13.176459 11.01713 -376.16624 0 990200 -376.16645 -376.16645 -8.6592575 -14.001327 -2.5639118 -9.4125332 -376.16645 0 990300 -376.16647 -376.16647 -0.08763214 0.084671202 -0.22174372 -0.1258239 -376.16647 0 990400 -376.16647 -376.16647 0.040967688 0.3974812 -0.28528483 0.010706685 -376.16647 0 990500 -376.16647 -376.16647 8.6346057e-05 0.00014327536 -7.0143783e-05 0.00018590659 -376.16647 0 990600 -376.16647 -376.16647 5.5194158e-06 2.8850992e-06 2.6636552e-07 1.3406783e-05 -376.16647 0 990700 -376.16647 -376.16647 -4.6455264e-08 -3.1100263e-08 -4.9781054e-08 -5.8484475e-08 -376.16647 0 990800 -376.16647 -376.16647 -6.9452782e-09 -2.3628316e-09 -1.0648822e-08 -7.824181e-09 -376.16647 0 990866 -376.16647 -376.16647 2.3208063e-09 9.8310391e-10 2.2230721e-09 3.7562429e-09 -376.16647 0 Loop time of 1.04514 on 1 procs for 933 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 = -376.028414746 -376.166469771 -376.166469771 Force two-norm initial, final = 3.73688 6.82172e-12 Force max component initial, final = 3.3391 4.86177e-12 Final line search alpha, max atom move = 1 4.86177e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95272 | 0.95272 | 0.95272 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019384 | 0.019384 | 0.019384 | 0.0 | 1.85 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.10 Other | | 0.07177 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17600 ave 17600 max 17600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17600 Ave neighs/atom = 151.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990866 -375.96445 -375.96445 216.15392 -763.95367 -308.8381 1721.2535 -375.96445 0 990900 -376.0521 -376.0521 -1.4519967 24.611086 0.80248871 -29.769565 -376.0521 0 991000 -376.05497 -376.05497 -3.8185638 0.5039846 -8.7483336 -3.2113424 -376.05497 0 991100 -376.05506 -376.05506 -1.8411045 -2.3649531 -3.1720353 0.013674927 -376.05506 0 991200 -376.05506 -376.05506 0.11090137 0.66572028 -0.76831621 0.43530002 -376.05506 0 991300 -376.05506 -376.05506 0.0044254668 0.0056169357 -0.025986891 0.033646356 -376.05506 0 991400 -376.05506 -376.05506 -1.4391093e-05 -3.3175005e-05 3.4155691e-05 -4.4153966e-05 -376.05506 0 991500 -376.05506 -376.05506 1.0766278e-07 2.8727361e-06 -4.0235236e-07 -2.1473954e-06 -376.05506 0 991600 -376.05506 -376.05506 6.6785203e-10 -1.0485392e-08 1.9037969e-08 -6.5490206e-09 -376.05506 0 991684 -376.05506 -376.05506 -5.2779025e-09 -2.021459e-10 -4.5248796e-09 -1.1106682e-08 -376.05506 0 Loop time of 0.985215 on 1 procs for 818 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 = -375.964448389 -376.055059254 -376.055059254 Force two-norm initial, final = 2.75889 1.64292e-11 Force max component initial, final = 2.23533 1.44096e-11 Final line search alpha, max atom move = 1 1.44096e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90366 | 0.90366 | 0.90366 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017237 | 0.017237 | 0.017237 | 0.0 | 1.75 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.09 Other | | 0.06323 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17570 ave 17570 max 17570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17570 Ave neighs/atom = 151.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991684 -375.81879 -375.81879 286.62032 -243.19035 -130.40882 1233.4601 -375.81879 0 991700 -375.87439 -375.87439 300.08045 -122.95341 374.58035 648.61441 -375.87439 0 991800 -375.8855 -375.8855 20.328377 33.785645 6.2644087 20.935077 -375.8855 0 991900 -375.88573 -375.88573 -2.436802 -0.18562083 -3.9313216 -3.1934634 -375.88573 0 992000 -375.88575 -375.88575 -0.25530727 -0.31413382 -0.2482622 -0.20352578 -375.88575 0 992100 -375.88575 -375.88575 -0.033374331 -0.041424005 -0.033147946 -0.025551041 -375.88575 0 992200 -375.88575 -375.88575 -0.00010747794 -0.00081134725 -0.0012625342 0.0017514476 -375.88575 0 992300 -375.88575 -375.88575 6.1128161e-06 1.7081613e-05 -1.0611951e-05 1.1868786e-05 -375.88575 0 992400 -375.88575 -375.88575 -6.2093222e-08 4.3517475e-08 -7.5312918e-08 -1.5448422e-07 -375.88575 0 992500 -375.88575 -375.88575 5.0195778e-09 2.2220066e-08 -6.0696305e-09 -1.0917015e-09 -375.88575 0 992592 -375.88575 -375.88575 5.9966186e-09 -5.8691028e-10 1.9409002e-08 -8.3223652e-10 -375.88575 0 Loop time of 1.06094 on 1 procs for 908 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 = -375.818787634 -375.885753292 -375.885753292 Force two-norm initial, final = 1.89874 2.60255e-11 Force max component initial, final = 1.60202 2.52175e-11 Final line search alpha, max atom move = 1 2.52175e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97121 | 0.97121 | 0.97121 | 0.0 | 91.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019017 | 0.019017 | 0.019017 | 0.0 | 1.79 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.10 Other | | 0.06951 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17556 ave 17556 max 17556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17556 Ave neighs/atom = 151.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992592 -375.56037 -375.56037 148.78321 160.12037 14.208611 272.02065 -375.56037 0 992600 -375.59432 -375.59432 -1127.5899 -832.978 -1816.8931 -732.89863 -375.59432 0 992700 -375.65182 -375.65182 54.770272 66.575973 24.116405 73.618437 -375.65182 0 992800 -375.65324 -375.65324 -33.312857 -17.480562 8.4481041 -90.906115 -375.65324 0 992900 -375.65336 -375.65336 -0.96147033 -0.073258948 -1.6747739 -1.1363781 -375.65336 0 993000 -375.65336 -375.65336 0.079490543 0.066464132 0.067687174 0.10432032 -375.65336 0 993100 -375.65336 -375.65336 -0.028115868 -0.072269157 0.033375158 -0.045453605 -375.65336 0 993200 -375.65336 -375.65336 5.8642793e-05 0.00086758316 -0.0013515876 0.00065993286 -375.65336 0 993300 -375.65336 -375.65336 -2.778168e-05 -0.00023682766 0.00021681943 -6.3336805e-05 -375.65336 0 993400 -375.65336 -375.65336 1.3409539e-07 2.7520858e-07 5.2043429e-07 -3.9335672e-07 -375.65336 0 993443 -375.65336 -375.65336 -6.867676e-09 2.4544147e-08 -3.0463783e-08 -1.4683392e-08 -375.65336 0 Loop time of 1.04537 on 1 procs for 851 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 = -375.560374981 -375.653360672 -375.653360672 Force two-norm initial, final = 0.855863 5.95561e-11 Force max component initial, final = 0.357411 3.95663e-11 Final line search alpha, max atom move = 1 3.95663e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94643 | 0.94643 | 0.94643 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 1.71 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.03 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.09 Other | | 0.07983 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17570 ave 17570 max 17570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17570 Ave neighs/atom = 151.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993443 -375.37339 -375.37339 162.70592 731.12914 73.254226 -316.26562 -375.37339 0 993500 -375.51395 -375.51395 -0.2617015 3.4290624 -11.318013 7.1038458 -375.51395 0 993600 -375.52074 -375.52074 22.012397 14.043286 36.254006 15.7399 -375.52074 0 993700 -375.52108 -375.52108 -1.9195292 -6.322421 -3.8540911 4.4179244 -375.52108 0 993800 -375.52111 -375.52111 0.16410734 0.71454993 0.49986565 -0.72209356 -375.52111 0 993900 -375.52111 -375.52111 0.72232106 1.0524622 0.7528514 0.36164963 -375.52111 0 994000 -375.52111 -375.52111 0.14303114 0.3212532 0.1016067 0.0062335125 -375.52111 0 994100 -375.52111 -375.52111 0.010380223 0.031247402 -0.014837783 0.014731051 -375.52111 0 994200 -375.52111 -375.52111 -2.7060815e-05 0.00021559146 -0.00040790247 0.00011112856 -375.52111 0 994300 -375.52111 -375.52111 -5.0800575e-05 -4.5852618e-05 -9.3148615e-05 -1.3400491e-05 -375.52111 0 994400 -375.52111 -375.52111 1.1283593e-07 3.2194902e-07 -1.0678957e-07 1.2334835e-07 -375.52111 0 994451 -375.52111 -375.52111 -4.1453317e-08 -2.6435206e-08 -4.3000948e-08 -5.4923798e-08 -375.52111 0 Loop time of 1.19109 on 1 procs for 1008 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 = -375.373392441 -375.521110608 -375.521110608 Force two-norm initial, final = 1.35052 9.85491e-11 Force max component initial, final = 0.94992 7.14566e-11 Final line search alpha, max atom move = 1 7.14566e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0865 | 1.0865 | 1.0865 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021936 | 0.021936 | 0.021936 | 0.0 | 1.84 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.11 Other | | 0.08119 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994451 -375.41676 -375.41676 -259.98275 411.00579 127.8731 -1318.8271 -375.41676 0 994500 -375.52715 -375.52715 48.417603 192.53839 -113.49894 66.213354 -375.52715 0 994600 -375.53181 -375.53181 -23.105182 -41.809251 -20.165879 -7.3404166 -375.53181 0 994700 -375.53188 -375.53188 -14.027186 -13.655723 -16.001281 -12.424554 -375.53188 0 994800 -375.53189 -375.53189 -1.459036 -1.4126965 -1.817559 -1.1468525 -375.53189 0 994900 -375.53189 -375.53189 -0.03392227 -0.071643981 -0.020656579 -0.0094662508 -375.53189 0 995000 -375.53189 -375.53189 0.00056982904 -0.0040133947 0.0043846965 0.0013381854 -375.53189 0 995027 -375.53189 -375.53189 -0.0090427975 -0.011287173 -0.0068525722 -0.0089886476 -375.53189 0 Loop time of 0.680375 on 1 procs for 576 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 = -375.416757938 -375.531891487 -375.531891487 Force two-norm initial, final = 2.06563 2.17542e-05 Force max component initial, final = 1.7126 1.46248e-05 Final line search alpha, max atom move = 1 1.46248e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62091 | 0.62091 | 0.62091 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012469 | 0.012469 | 0.012469 | 0.0 | 1.83 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.11 Other | | 0.04613 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995027 -375.53336 -375.53336 -55.656004 1080.4197 257.03013 -1504.4179 -375.53336 0 995100 -375.65527 -375.65527 25.348992 97.917889 -51.403489 29.532574 -375.65527 0 995200 -375.65681 -375.65681 -34.934395 1.8093795 -50.209797 -56.402767 -375.65681 0 995300 -375.65702 -375.65702 0.71262359 0.095442622 0.85782502 1.1846031 -375.65702 0 995400 -375.65702 -375.65702 2.0744921 0.81724756 2.1940792 3.2121496 -375.65702 0 995500 -375.65703 -375.65703 0.009219827 0.30020015 0.1887429 -0.46128357 -375.65703 0 995600 -375.65703 -375.65703 0.085106098 -0.017963662 0.14998523 0.12329673 -375.65703 0 995700 -375.65703 -375.65703 0.010479178 0.0085870827 0.14486633 -0.12201587 -375.65703 0 995800 -375.65703 -375.65703 -0.00058492347 -0.00022861458 0.0097989354 -0.011325091 -375.65703 0 995900 -375.65703 -375.65703 2.2314311e-06 3.703425e-06 -2.166292e-06 5.1571604e-06 -375.65703 0 996000 -375.65703 -375.65703 -2.9554579e-07 -3.6711154e-07 2.9577072e-08 -5.4910289e-07 -375.65703 0 996100 -375.65703 -375.65703 1.8964515e-09 -1.3935632e-08 -4.8709515e-09 2.4495938e-08 -375.65703 0 996101 -375.65703 -375.65703 4.3817329e-09 4.5742415e-09 5.4750319e-09 3.0959252e-09 -375.65703 0 Loop time of 1.4619 on 1 procs for 1074 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 = -375.533355067 -375.657025416 -375.657025416 Force two-norm initial, final = 2.70649 1.14106e-11 Force max component initial, final = 1.9507 7.0805e-12 Final line search alpha, max atom move = 1 7.0805e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3129 | 1.3129 | 1.3129 | 0.0 | 89.81 Neigh | 0.023149 | 0.023149 | 0.023149 | 0.0 | 1.58 Comm | 0.024287 | 0.024287 | 0.024287 | 0.0 | 1.66 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.09 Other | | 0.1001 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17626 Ave neighs/atom = 151.948 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996101 -375.69694 -375.69694 -360.82965 883.50652 196.12439 -2162.1198 -375.69694 0 996200 -375.83036 -375.83036 29.862871 45.090973 32.723006 11.774635 -375.83036 0 996300 -375.83134 -375.83134 12.684547 12.067105 12.500645 13.485892 -375.83134 0 996400 -375.83139 -375.83139 -1.095065 -3.3280928 -0.80045328 0.84335122 -375.83139 0 996500 -375.83139 -375.83139 0.46764099 0.55709192 0.26684081 0.57899023 -375.83139 0 996600 -375.83139 -375.83139 0.0010176292 0.0029448682 -0.0008805743 0.00098859364 -375.83139 0 996700 -375.83139 -375.83139 0.0013766188 0.0014863791 0.0021913642 0.00045211301 -375.83139 0 996800 -375.83139 -375.83139 7.4488122e-06 -2.0537981e-05 6.4210943e-06 3.6463324e-05 -375.83139 0 996900 -375.83139 -375.83139 -4.9206332e-09 -3.4777831e-08 8.4640047e-09 1.1551927e-08 -375.83139 0 997000 -375.83139 -375.83139 9.6404536e-09 1.4904955e-08 1.211854e-08 1.8978657e-09 -375.83139 0 997100 -375.83139 -375.83139 1.3143083e-10 -3.7099259e-11 8.2104143e-10 -3.896497e-10 -375.83139 0 997146 -375.83139 -375.83139 -1.8694878e-09 1.4055751e-09 -7.3295756e-09 3.1553715e-10 -375.83139 0 Loop time of 1.22692 on 1 procs for 1045 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 = -375.696937331 -375.831390482 -375.831390482 Force two-norm initial, final = 3.32091 1.0931e-11 Force max component initial, final = 2.79778 9.45617e-12 Final line search alpha, max atom move = 1 9.45617e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0828 | 1.0828 | 1.0828 | 0.0 | 88.26 Neigh | 0.025031 | 0.025031 | 0.025031 | 0.0 | 2.04 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 1.85 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.10 Other | | 0.09496 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17912 Ave neighs/atom = 154.414 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997146 -375.83178 -375.83178 -36.918595 1129.2104 417.09602 -1657.0622 -375.83178 0 997200 -376.00057 -376.00057 152.13515 63.013907 184.98377 208.40776 -376.00057 0 997300 -376.00153 -376.00153 -3.0553889 -2.3767223 -2.0297359 -4.7597084 -376.00153 0 997400 -376.00154 -376.00154 -0.21891659 -0.15498673 -1.0907675 0.5890045 -376.00154 0 997500 -376.00154 -376.00154 -0.0034610395 0.0024965217 -0.0054304313 -0.007449209 -376.00154 0 997508 -376.00154 -376.00154 -0.011621002 0.0015148553 -0.092716175 0.056338314 -376.00154 0 Loop time of 0.417785 on 1 procs for 362 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 = -375.831781334 -376.001535843 -376.001535843 Force two-norm initial, final = 3.05558 0.000147572 Force max component initial, final = 2.13976 0.000119507 Final line search alpha, max atom move = 1 0.000119507 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37015 | 0.37015 | 0.37015 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075591 | 0.0075591 | 0.0075591 | 0.0 | 1.81 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.10 Other | | 0.03957 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997508 -375.95274 -375.95274 -88.123194 738.25226 201.71821 -1204.3401 -375.95274 0 997600 -376.17198 -376.17198 -105.65098 -33.451024 -170.61538 -112.88652 -376.17198 0 997700 -376.17317 -376.17317 -7.0995869 -4.68534 -9.4230734 -7.1903472 -376.17317 0 997800 -376.17321 -376.17321 -1.6177725 2.6710922 -5.8365238 -1.6878861 -376.17321 0 997900 -376.17321 -376.17321 -1.3304096 -0.061835534 -3.0977301 -0.83166307 -376.17321 0 998000 -376.17321 -376.17321 0.050749152 0.034726636 0.0482288 0.069292021 -376.17321 0 998100 -376.17321 -376.17321 0.08593962 0.071418556 0.11595989 0.070440415 -376.17321 0 998200 -376.17321 -376.17321 0.02916844 0.038453279 0.024029713 0.025022328 -376.17321 0 998300 -376.17321 -376.17321 0.0001730872 -0.0033059597 0.00067416586 0.0031510554 -376.17321 0 998360 -376.17321 -376.17321 0.00062655951 0.00093015385 0.00055887536 0.00039064932 -376.17321 0 Loop time of 0.965063 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.952744166 -376.173212598 -376.173212598 Force two-norm initial, final = 2.50505 1.53742e-06 Force max component initial, final = 1.55393 1.20076e-06 Final line search alpha, max atom move = 1 1.20076e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86988 | 0.86988 | 0.86988 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020844 | 0.020844 | 0.020844 | 0.0 | 2.16 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.11 Other | | 0.07313 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998360 -376.12928 -376.12928 92.48281 599.18652 75.07716 -396.81525 -376.12928 0 998400 -376.33736 -376.33736 -61.000102 -120.84088 98.53233 -160.69176 -376.33736 0 998500 -376.3423 -376.3423 -8.240708 28.7913 -28.528466 -24.984958 -376.3423 0 998600 -376.34278 -376.34278 8.4554395 7.30757 17.390352 0.66839633 -376.34278 0 998700 -376.34279 -376.34279 1.1652219 0.87501422 0.7995174 1.8211341 -376.34279 0 998800 -376.34279 -376.34279 0.0041304128 -0.0016502106 -0.02217111 0.036212559 -376.34279 0 998900 -376.34279 -376.34279 0.00014625782 0.0013727418 -0.0020363588 0.0011023905 -376.34279 0 999000 -376.34279 -376.34279 -0.00018504801 -0.00028110371 -0.00032035221 4.6311886e-05 -376.34279 0 999100 -376.34279 -376.34279 1.2273105e-07 2.4172313e-07 -3.6798393e-07 4.9445396e-07 -376.34279 0 999200 -376.34279 -376.34279 -4.0435682e-09 1.5671034e-09 -5.174408e-09 -8.5234e-09 -376.34279 0 999233 -376.34279 -376.34279 -3.6742133e-09 -6.9158091e-09 -2.6500792e-09 -1.4567516e-09 -376.34279 0 Loop time of 0.960982 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.129275577 -376.342794579 -376.342794579 Force two-norm initial, final = 1.95742 1.0094e-11 Force max component initial, final = 0.772852 8.93036e-12 Final line search alpha, max atom move = 1 8.93036e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87314 | 0.87314 | 0.87314 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017706 | 0.017706 | 0.017706 | 0.0 | 1.84 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.11 Other | | 0.06892 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999233 -376.28904 -376.28904 42.995054 -327.58531 48.062236 408.50824 -376.28904 0 999300 -376.49188 -376.49188 -80.342792 -31.486653 -120.02342 -89.518301 -376.49188 0 999400 -376.49382 -376.49382 -45.782058 -39.210513 -73.033454 -25.102207 -376.49382 0 999500 -376.49409 -376.49409 -3.3722681 -6.597815 12.086805 -15.605794 -376.49409 0 999600 -376.49413 -376.49413 0.48132942 1.0204285 0.051391122 0.37216859 -376.49413 0 999700 -376.49413 -376.49413 0.0018386883 0.0062148825 0.0019251152 -0.0026239326 -376.49413 0 999800 -376.49413 -376.49413 0.00038184939 0.00082657551 -0.00070152854 0.0010205012 -376.49413 0 999900 -376.49413 -376.49413 1.5590066e-05 2.3004584e-06 2.1785613e-05 2.2684126e-05 -376.49413 0 1000000 -376.49413 -376.49413 -1.8356399e-08 -1.885165e-07 1.8358926e-09 1.3161141e-07 -376.49413 0 1000082 -376.49413 -376.49413 1.2164308e-09 3.6841971e-10 2.1658121e-09 1.1150605e-09 -376.49413 0 Loop time of 0.956238 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 = -376.289041018 -376.494127034 -376.494127034 Force two-norm initial, final = 1.84831 4.81515e-12 Force max component initial, final = 0.604156 2.79274e-12 Final line search alpha, max atom move = 1 2.79274e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87189 | 0.87189 | 0.87189 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017873 | 0.017873 | 0.017873 | 0.0 | 1.87 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.10 Other | | 0.06533 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000082 -376.40282 -376.40282 -33.629547 -1001.7941 -26.502753 927.40816 -376.40282 0 1000100 -376.57619 -376.57619 -94.698219 -92.45308 169.2704 -360.91197 -376.57619 0 1000200 -376.59144 -376.59144 -40.549585 -79.728126 -39.361991 -2.5586385 -376.59144 0 1000300 -376.59231 -376.59231 3.5045841 4.1844955 -2.3425822 8.671839 -376.59231 0 1000400 -376.59237 -376.59237 -2.6747281 -1.9307099 -2.8099793 -3.2834953 -376.59237 0 1000500 -376.59237 -376.59237 -0.54826046 -0.0034392034 -1.188003 -0.45333914 -376.59237 0 1000600 -376.59237 -376.59237 -0.1339572 -0.061696187 -0.18795682 -0.15221861 -376.59237 0 1000700 -376.59237 -376.59237 -0.015804905 -0.0070514069 0.0028592269 -0.043222534 -376.59237 0 1000800 -376.59237 -376.59237 -0.0016944802 -0.012906722 0.028663177 -0.020839896 -376.59237 0 1000900 -376.59237 -376.59237 -5.7445683e-07 -2.1306799e-06 9.9175037e-06 -9.5101943e-06 -376.59237 0 1001000 -376.59237 -376.59237 -1.2977333e-08 -1.9201218e-08 -1.4921756e-08 -4.8090256e-09 -376.59237 0 Loop time of 1.049 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.402819315 -376.592371027 -376.592371027 Force two-norm initial, final = 2.35987 3.49777e-11 Force max component initial, final = 1.2915 2.48348e-11 Final line search alpha, max atom move = 1 2.48348e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93745 | 0.93745 | 0.93745 | 0.0 | 89.37 Neigh | 0.019181 | 0.019181 | 0.019181 | 0.0 | 1.83 Comm | 0.02038 | 0.02038 | 0.02038 | 0.0 | 1.94 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.10 Other | | 0.07073 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001000 -376.47556 -376.47556 139.0303 -1049.4223 -97.614633 1564.1278 -376.47556 0 1001100 -376.63593 -376.63593 62.249227 262.46521 49.486337 -125.20386 -376.63593 0 1001200 -376.63705 -376.63705 -10.095636 6.1157085 -22.423642 -13.978973 -376.63705 0 1001300 -376.63712 -376.63712 0.8956379 2.3085421 -0.92015282 1.2985244 -376.63712 0 1001400 -376.63713 -376.63713 0.82195941 0.075389297 1.3561508 1.0343381 -376.63713 0 1001500 -376.63713 -376.63713 1.0326551 1.8458599 -0.0999927 1.3520981 -376.63713 0 1001600 -376.63713 -376.63713 0.70322337 0.49030799 -0.1310047 1.7503668 -376.63713 0 1001700 -376.63713 -376.63713 0.30275751 0.046605502 0.64200515 0.2196619 -376.63713 0 1001800 -376.63713 -376.63713 0.01151766 -0.0080916628 0.048915632 -0.0062709881 -376.63713 0 1001900 -376.63713 -376.63713 7.1632955e-05 0.0031213152 -0.00067424276 -0.0022321735 -376.63713 0 1002000 -376.63713 -376.63713 -4.2665713e-05 -0.00014723845 -1.5490972e-05 3.4732283e-05 -376.63713 0 1002068 -376.63713 -376.63713 7.643711e-08 -7.4604772e-08 4.7664161e-08 2.5625194e-07 -376.63713 0 Loop time of 1.19835 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.475564028 -376.637128949 -376.637128949 Force two-norm initial, final = 2.78052 4.67156e-09 Force max component initial, final = 2.01673 1.94296e-09 Final line search alpha, max atom move = 1 1.94296e-09 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 1.90 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.10 Other | | 0.0827 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002068 -376.51398 -376.51398 409.88421 -955.97817 110.71979 2074.911 -376.51398 0 1002100 -376.62846 -376.62846 -431.81289 -276.00202 -587.19144 -432.24522 -376.62846 0 1002200 -376.63397 -376.63397 -11.088232 -0.45477816 -26.813271 -5.9966457 -376.63397 0 1002300 -376.634 -376.634 -0.79911247 0.0028840151 -0.4762425 -1.9239789 -376.634 0 1002400 -376.634 -376.634 0.040040528 0.07382683 0.034260872 0.012033883 -376.634 0 1002500 -376.634 -376.634 -0.00064251913 -0.00053406082 -0.00060173798 -0.0007917586 -376.634 0 1002600 -376.634 -376.634 -8.8579789e-05 -7.7068412e-05 -6.8493129e-05 -0.00012017783 -376.634 0 1002700 -376.634 -376.634 -2.9685336e-08 -4.1217755e-08 1.3512304e-07 -1.8296129e-07 -376.634 0 1002748 -376.634 -376.634 7.3627649e-10 5.2001169e-09 1.4675993e-09 -4.4588868e-09 -376.634 0 Loop time of 0.768669 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.513982657 -376.63399964 -376.63399964 Force two-norm initial, final = 3.1336 2.38975e-11 Force max component initial, final = 2.67681 1.09827e-11 Final line search alpha, max atom move = 1 1.09827e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70135 | 0.70135 | 0.70135 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014251 | 0.014251 | 0.014251 | 0.0 | 1.85 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.10 Other | | 0.05215 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002748 -376.54062 -376.54062 203.40496 -1114.2999 14.562423 1709.9524 -376.54062 0 1002800 -376.62481 -376.62481 -35.650364 -21.251215 -80.647018 -5.0528581 -376.62481 0 1002900 -376.6296 -376.6296 -8.1749398 2.4196225 -16.050048 -10.894394 -376.6296 0 1003000 -376.62998 -376.62998 -1.6851291 -2.0445462 3.7922839 -6.803125 -376.62998 0 1003100 -376.63003 -376.63003 -0.19117894 -0.23404884 -0.41571597 0.076227993 -376.63003 0 1003200 -376.63003 -376.63003 0.0040557535 0.038888851 -0.036207506 0.0094859158 -376.63003 0 1003214 -376.63003 -376.63003 -0.0089538459 -0.00082982084 -0.007452982 -0.018578735 -376.63003 0 Loop time of 0.523313 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.540615833 -376.630031601 -376.630031601 Force two-norm initial, final = 2.76495 2.66596e-05 Force max component initial, final = 2.20681 2.3934e-05 Final line search alpha, max atom move = 1 2.3934e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47553 | 0.47553 | 0.47553 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099552 | 0.0099552 | 0.0099552 | 0.0 | 1.90 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.11 Other | | 0.03717 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17766 ave 17766 max 17766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17766 Ave neighs/atom = 153.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003214 -376.59984 -376.59984 258.65898 -557.07486 68.600671 1264.4511 -376.59984 0 1003300 -376.65507 -376.65507 -93.609174 -80.812568 -149.89291 -50.122042 -376.65507 0 1003400 -376.65558 -376.65558 -17.422231 -24.915234 -14.508606 -12.842852 -376.65558 0 1003500 -376.65565 -376.65565 -0.49026972 -0.77471322 -0.93066561 0.23456968 -376.65565 0 1003600 -376.65565 -376.65565 -0.0077706257 -0.28578806 0.4499222 -0.18744602 -376.65565 0 1003700 -376.65565 -376.65565 -0.0011835043 -0.00069422406 0.0047295992 -0.007585888 -376.65565 0 1003800 -376.65565 -376.65565 -1.0698714e-07 2.2547235e-06 -2.6793272e-06 1.0364229e-07 -376.65565 0 1003879 -376.65565 -376.65565 3.3079239e-07 4.1339551e-07 3.7665546e-07 2.023262e-07 -376.65565 0 Loop time of 0.740365 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.599841122 -376.655652884 -376.655652884 Force two-norm initial, final = 1.93754 8.41923e-10 Force max component initial, final = 1.6306 5.33715e-10 Final line search alpha, max atom move = 1 5.33715e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67625 | 0.67625 | 0.67625 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013479 | 0.013479 | 0.013479 | 0.0 | 1.82 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.11 Other | | 0.04972 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17788 ave 17788 max 17788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17788 Ave neighs/atom = 153.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003879 -376.67303 -376.67303 123.80421 -298.96309 -98.378971 768.75468 -376.67303 0 1003900 -376.70612 -376.70612 -40.129606 -265.20222 -213.53921 358.35262 -376.70612 0 1004000 -376.71168 -376.71168 0.24067009 -16.589244 16.74966 0.561595 -376.71168 0 1004100 -376.71201 -376.71201 -0.74408717 -2.4879479 0.030345779 0.22534064 -376.71201 0 1004200 -376.71201 -376.71201 -0.56624143 -0.76419224 -0.17648058 -0.75805147 -376.71201 0 1004300 -376.71201 -376.71201 -0.00093389431 0.0062043702 -0.019662602 0.010656549 -376.71201 0 1004400 -376.71201 -376.71201 -0.00046102456 -0.0027287306 -0.0063632153 0.0077088723 -376.71201 0 1004444 -376.71201 -376.71201 -0.0055467134 -0.0016609608 -0.0082883799 -0.0066907997 -376.71201 0 Loop time of 0.64037 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.673026861 -376.712009754 -376.712009754 Force two-norm initial, final = 1.31085 1.41341e-05 Force max component initial, final = 0.991093 1.06856e-05 Final line search alpha, max atom move = 1 1.06856e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5839 | 0.5839 | 0.5839 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01215 | 0.01215 | 0.01215 | 0.0 | 1.90 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.10 Other | | 0.04346 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2645 ave 2645 max 2645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004444 -376.7725 -376.7725 430.64218 949.18726 -35.185097 377.92438 -376.7725 0 1004500 -376.80345 -376.80345 22.133288 14.170525 32.177636 20.051705 -376.80345 0 1004600 -376.8038 -376.8038 4.4858707 38.109111 -26.578211 1.926712 -376.8038 0 1004700 -376.80382 -376.80382 -1.9851448 -2.7800714 0.34207056 -3.5174336 -376.80382 0 1004800 -376.80382 -376.80382 0.22046546 0.23753632 0.093665443 0.33019462 -376.80382 0 1004900 -376.80382 -376.80382 -0.0056250735 -0.0093960096 -0.0028833267 -0.0045958841 -376.80382 0 1005000 -376.80382 -376.80382 4.3709127e-05 0.00058106232 -0.00014931593 -0.00030061901 -376.80382 0 1005100 -376.80382 -376.80382 1.8130199e-05 1.1419836e-05 3.2899249e-05 1.0071513e-05 -376.80382 0 1005200 -376.80382 -376.80382 1.3835211e-07 7.5477495e-08 1.8921988e-07 1.5035895e-07 -376.80382 0 1005300 -376.80382 -376.80382 -8.4327831e-10 -2.2753725e-09 -1.758421e-10 -7.8620363e-11 -376.80382 0 1005325 -376.80382 -376.80382 -1.7118136e-09 -1.8924369e-09 -2.8570847e-10 -2.9572955e-09 -376.80382 0 Loop time of 0.990397 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.772496238 -376.80381817 -376.80381817 Force two-norm initial, final = 1.51308 4.84653e-12 Force max component initial, final = 1.22378 3.81771e-12 Final line search alpha, max atom move = 1 3.81771e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90218 | 0.90218 | 0.90218 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018616 | 0.018616 | 0.018616 | 0.0 | 1.88 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.10 Other | | 0.06843 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 152.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005325 -376.80176 -376.80176 176.63862 813.37731 -39.716327 -243.74513 -376.80176 0 1005400 -376.84611 -376.84611 2.2082443 9.4139426 10.53323 -13.32244 -376.84611 0 1005500 -376.8462 -376.8462 0.7768472 -1.3810155 2.2472173 1.4643398 -376.8462 0 1005600 -376.8462 -376.8462 -0.034498677 0.16690111 0.010734662 -0.28113181 -376.8462 0 1005700 -376.8462 -376.8462 0.003858816 -0.0038555414 0.0010828218 0.014349168 -376.8462 0 1005800 -376.8462 -376.8462 6.4038502e-06 -1.9300289e-05 2.0643359e-05 1.7868481e-05 -376.8462 0 1005900 -376.8462 -376.8462 -5.6185716e-10 -1.319241e-09 1.0942518e-08 -1.1308848e-08 -376.8462 0 1005949 -376.8462 -376.8462 6.7519939e-09 3.9525417e-08 3.6990786e-09 -2.2968514e-08 -376.8462 0 Loop time of 0.698972 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.801757615 -376.846203603 -376.846203603 Force two-norm initial, final = 1.32048 6.04722e-11 Force max component initial, final = 1.04982 5.09551e-11 Final line search alpha, max atom move = 1 5.09551e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63702 | 0.63702 | 0.63702 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01325 | 0.01325 | 0.01325 | 0.0 | 1.90 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.12 Other | | 0.04776 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005949 -376.73321 -376.73321 354.03146 1423.3684 -129.19845 -232.07559 -376.73321 0 1006000 -376.81884 -376.81884 11.097881 -13.120695 39.338787 7.0755522 -376.81884 0 1006100 -376.82087 -376.82087 -5.8806722 -7.0510478 -13.059649 2.46868 -376.82087 0 1006200 -376.8209 -376.8209 -1.1515536 0.01761356 -1.7554585 -1.7168159 -376.8209 0 1006300 -376.8209 -376.8209 -0.60404147 -0.44259922 -0.70313448 -0.6663907 -376.8209 0 1006400 -376.8209 -376.8209 -0.02988024 0.034548143 -0.057082822 -0.067106039 -376.8209 0 1006500 -376.8209 -376.8209 -0.014988872 -0.0076376975 -0.020558656 -0.016770262 -376.8209 0 1006600 -376.8209 -376.8209 -0.0034798749 -0.0045544685 -0.0036680914 -0.0022170649 -376.8209 0 1006700 -376.8209 -376.8209 -0.00028376831 -0.00026131691 -0.00032546813 -0.00026451987 -376.8209 0 1006800 -376.8209 -376.8209 -8.5576309e-09 -4.944267e-08 2.4347032e-08 -5.7725474e-10 -376.8209 0 1006900 -376.8209 -376.8209 -1.0161641e-09 -4.117474e-09 4.0002405e-09 -2.931259e-09 -376.8209 0 1006915 -376.8209 -376.8209 4.1873826e-10 2.2863438e-10 3.2172251e-10 7.0585789e-10 -376.8209 0 Loop time of 1.1109 on 1 procs for 966 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 = -376.733213935 -376.820897962 -376.820897962 Force two-norm initial, final = 2.02439 2.5522e-12 Force max component initial, final = 1.83873 9.32678e-13 Final line search alpha, max atom move = 1 9.32678e-13 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020904 | 0.020904 | 0.020904 | 0.0 | 1.88 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.10 Other | | 0.07636 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17764 ave 17764 max 17764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17764 Ave neighs/atom = 153.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006915 -376.53521 -376.53521 626.88382 1765.8121 200.34115 -85.501744 -376.53521 0 1007000 -376.68233 -376.68233 -13.630034 -20.191304 -2.0853247 -18.613473 -376.68233 0 1007100 -376.68358 -376.68358 32.782287 28.73052 45.6955 23.920841 -376.68358 0 1007200 -376.68365 -376.68365 -0.091756479 2.3383665 -3.7608108 1.1471748 -376.68365 0 1007300 -376.68365 -376.68365 -0.093287461 -0.29554132 0.062329512 -0.046650575 -376.68365 0 1007400 -376.68365 -376.68365 -0.013031634 -0.046560374 0.0062614615 0.0012040092 -376.68365 0 1007500 -376.68365 -376.68365 0.017086181 0.009895097 0.023965396 0.017398051 -376.68365 0 1007600 -376.68365 -376.68365 -0.00033859417 -0.00075488973 0.00073769586 -0.00099858863 -376.68365 0 1007700 -376.68365 -376.68365 -2.3752016e-06 -2.2943062e-06 -2.6013654e-06 -2.2299333e-06 -376.68365 0 1007800 -376.68365 -376.68365 1.2046294e-09 9.7054663e-09 -5.3054073e-09 -7.861708e-10 -376.68365 0 1007888 -376.68365 -376.68365 4.9254005e-09 5.1371048e-09 1.9280598e-09 7.7110367e-09 -376.68365 0 Loop time of 1.08601 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.535206479 -376.683649716 -376.683649716 Force two-norm initial, final = 2.50315 1.26234e-11 Force max component initial, final = 2.28357 1.00029e-11 Final line search alpha, max atom move = 1 1.00029e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98987 | 0.98987 | 0.98987 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020437 | 0.020437 | 0.020437 | 0.0 | 1.88 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.11 Other | | 0.07437 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007888 -376.28009 -376.28009 893.56625 1627.6125 538.10867 514.97758 -376.28009 0 1007900 -376.45508 -376.45508 -757.43649 -149.11495 -135.60338 -1987.5912 -376.45508 0 1008000 -376.73828 -376.73828 -69.134974 -118.28786 -103.882 14.76493 -376.73828 0 1008100 -376.7427 -376.7427 13.432967 -10.829558 31.832945 19.295513 -376.7427 0 1008200 -376.743 -376.743 -1.2914569 -2.1037203 -9.2754303 7.5047798 -376.743 0 1008300 -376.74303 -376.74303 -0.43285113 -0.67121141 -0.55472834 -0.072613644 -376.74303 0 1008400 -376.74303 -376.74303 -0.27727145 -0.20602989 -0.35870589 -0.26707859 -376.74303 0 1008500 -376.74303 -376.74303 -0.34553783 -0.74091556 -0.3022879 0.0065899737 -376.74303 0 1008600 -376.74303 -376.74303 -0.27434033 -0.035343853 0.54158948 -1.3292666 -376.74303 0 1008700 -376.74303 -376.74303 0.052989726 0.062387027 0.053156758 0.043425395 -376.74303 0 1008800 -376.74303 -376.74303 0.0069590442 0.0090958154 0.006124246 0.0056570712 -376.74303 0 1008900 -376.74303 -376.74303 0.00038051305 0.00066685571 0.00027867317 0.00019601027 -376.74303 0 1008927 -376.74303 -376.74303 -3.3797631e-05 -1.0331787e-05 7.2019458e-06 -9.8263053e-05 -376.74303 0 Loop time of 1.14018 on 1 procs for 1039 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 = -376.280085672 -376.743031072 -376.743031072 Force two-norm initial, final = 2.69687 2.37311e-07 Force max component initial, final = 2.10359 1.26516e-07 Final line search alpha, max atom move = 1 1.26516e-07 Iterations, force evaluations = 1039 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0389 | 1.0389 | 1.0389 | 0.0 | 91.12 Neigh | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.04 Comm | 0.021467 | 0.021467 | 0.021467 | 0.0 | 1.88 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.10 Other | | 0.07784 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17428 ave 17428 max 17428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17428 Ave neighs/atom = 150.241 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008927 -376.31792 -376.31792 906.32576 725.88477 327.70065 1665.3918 -376.31792 0 1009000 -376.56245 -376.56245 -1.9248552 8.6123975 20.209835 -34.596798 -376.56245 0 1009100 -376.56425 -376.56425 6.8725044 15.570575 11.713888 -6.66695 -376.56425 0 1009200 -376.56445 -376.56445 3.9613602 2.3451667 9.9431323 -0.40421849 -376.56445 0 1009300 -376.56448 -376.56448 -4.3630681 -6.4139177 -2.591853 -4.0834336 -376.56448 0 1009400 -376.56448 -376.56448 0.63135611 0.12703075 1.2695029 0.49753473 -376.56448 0 1009500 -376.56448 -376.56448 0.14754253 0.12633942 -0.054345438 0.37063361 -376.56448 0 1009600 -376.56448 -376.56448 0.014952158 0.051967938 0.016647234 -0.023758697 -376.56448 0 1009700 -376.56448 -376.56448 -0.0010810895 0.0030650412 -0.0025254148 -0.0037828948 -376.56448 0 1009800 -376.56448 -376.56448 -2.1525785e-05 -2.6422526e-06 -4.3531892e-05 -1.8403212e-05 -376.56448 0 1009900 -376.56448 -376.56448 -3.8134684e-07 -5.2728282e-07 4.1151546e-08 -6.5790926e-07 -376.56448 0 1009918 -376.56448 -376.56448 -4.4376939e-09 5.3075561e-08 -1.7269559e-07 1.0630694e-07 -376.56448 0 Loop time of 1.11939 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.317924273 -376.564483636 -376.564483636 Force two-norm initial, final = 2.84951 4.47189e-10 Force max component initial, final = 2.1497 2.23045e-10 Final line search alpha, max atom move = 1 2.23045e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0143 | 1.0143 | 1.0143 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02325 | 0.02325 | 0.02325 | 0.0 | 2.08 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.10 Other | | 0.0805 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009918 -376.05437 -376.05437 1146.6514 33.755138 499.65747 2906.5416 -376.05437 0 1010000 -376.32267 -376.32267 50.93505 115.28469 49.950022 -12.42956 -376.32267 0 1010100 -376.3282 -376.3282 -30.703039 -97.324161 27.298448 -22.083403 -376.3282 0 1010200 -376.3294 -376.3294 -7.9704035 6.9378593 5.6560595 -36.505129 -376.3294 0 1010300 -376.33023 -376.33023 -9.1153542 -26.393476 24.445092 -25.397678 -376.33023 0 1010400 -376.33041 -376.33041 1.1926528 3.8820947 -1.0957214 0.79158505 -376.33041 0 1010500 -376.33041 -376.33041 -0.062634475 -0.08792224 -0.15677125 0.056790062 -376.33041 0 1010600 -376.33041 -376.33041 -0.010083593 -0.040208062 0.0014432048 0.0085140799 -376.33041 0 1010693 -376.33041 -376.33041 -0.00014192901 -0.00022593326 0.00015567419 -0.00035552795 -376.33041 0 Loop time of 0.875736 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.054365858 -376.330411258 -376.330411258 Force two-norm initial, final = 4.19094 5.98183e-07 Force max component initial, final = 3.75476 4.5997e-07 Final line search alpha, max atom move = 1 4.5997e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79386 | 0.79386 | 0.79386 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02021 | 0.02021 | 0.02021 | 0.0 | 2.31 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.10 Other | | 0.06064 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010693 -375.92648 -375.92648 1126.3897 -289.71131 384.35548 3284.5249 -375.92648 0 1010700 -376.07112 -376.07112 -124.0065 27.381341 1.1701371 -400.57097 -376.07112 0 1010800 -376.18546 -376.18546 -22.73549 -7.385783 -29.12995 -31.690737 -376.18546 0 1010900 -376.18647 -376.18647 -10.387482 -8.7803499 -27.266755 4.8846589 -376.18647 0 1011000 -376.1867 -376.1867 -0.29445152 -0.27593433 -0.28288595 -0.32453427 -376.1867 0 1011100 -376.1867 -376.1867 -0.033829189 0.077386591 -0.1746546 -0.0042195604 -376.1867 0 1011200 -376.1867 -376.1867 -0.00026381725 -0.0013308337 -0.00081495908 0.001354341 -376.1867 0 1011243 -376.1867 -376.1867 0.00010509963 9.3294585e-05 0.0001208633 0.00010114102 -376.1867 0 Loop time of 0.621078 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.926478214 -376.186700992 -376.186700992 Force two-norm initial, final = 4.58444 2.61233e-07 Force max component initial, final = 4.25439 1.56762e-07 Final line search alpha, max atom move = 1 1.56762e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56648 | 0.56648 | 0.56648 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011665 | 0.011665 | 0.011665 | 0.0 | 1.88 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.04217 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011243 -375.88618 -375.88618 1134.6331 10.815031 421.58032 2971.5038 -375.88618 0 1011300 -376.03616 -376.03616 -25.819083 -4.7417857 -79.696793 6.98133 -376.03616 0 1011400 -376.03675 -376.03675 0.50601703 1.6706905 -0.12573009 -0.026909328 -376.03675 0 1011500 -376.0368 -376.0368 -0.58520378 -0.97385665 -0.49500626 -0.28674842 -376.0368 0 1011600 -376.0368 -376.0368 -0.011606922 0.0030190217 -0.01313202 -0.024707769 -376.0368 0 1011651 -376.0368 -376.0368 -0.018729168 -0.0091271765 -0.028823601 -0.018236727 -376.0368 0 Loop time of 0.454622 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.886182847 -376.036802205 -376.036802205 Force two-norm initial, final = 4.17822 4.68177e-05 Force max component initial, final = 3.85428 3.74541e-05 Final line search alpha, max atom move = 1 3.74541e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41533 | 0.41533 | 0.41533 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084007 | 0.0084007 | 0.0084007 | 0.0 | 1.85 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.10 Other | | 0.03035 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17582 ave 17582 max 17582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17582 Ave neighs/atom = 151.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011651 -375.79174 -375.79174 911.20026 -81.056449 497.80931 2316.8479 -375.79174 0 1011700 -375.90703 -375.90703 -12.442872 -18.868756 -35.616917 17.157056 -375.90703 0 1011800 -375.90863 -375.90863 3.2766362 6.7604936 3.6337304 -0.56431555 -375.90863 0 1011900 -375.9087 -375.9087 0.27806321 -0.29182033 0.051550861 1.0744591 -375.9087 0 1012000 -375.9087 -375.9087 -0.070957489 0.042761664 0.19362498 -0.44925911 -375.9087 0 1012100 -375.9087 -375.9087 0.00059928822 0.00088799991 0.0021519783 -0.0012421136 -375.9087 0 1012200 -375.9087 -375.9087 2.9225767e-06 3.0987097e-06 -4.9457848e-06 1.0614805e-05 -375.9087 0 1012293 -375.9087 -375.9087 -3.875053e-08 -4.0450826e-08 -2.8519664e-08 -4.7281099e-08 -375.9087 0 Loop time of 0.711611 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.791743001 -375.908704507 -375.908704507 Force two-norm initial, final = 3.36453 8.96789e-11 Force max component initial, final = 3.01053 6.14438e-11 Final line search alpha, max atom move = 1 6.14438e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64915 | 0.64915 | 0.64915 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013321 | 0.013321 | 0.013321 | 0.0 | 1.87 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.10 Other | | 0.04831 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 151.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012293 -375.69673 -375.69673 879.3346 517.32441 420.84759 1699.8318 -375.69673 0 1012300 -375.76573 -375.76573 -134.07394 -116.28096 543.2203 -829.16114 -375.76573 0 1012400 -375.7923 -375.7923 -1.1781568 3.674043 -7.6045833 0.39606992 -375.7923 0 1012500 -375.79234 -375.79234 4.3191525 7.5972998 1.1673153 4.1928425 -375.79234 0 1012600 -375.79234 -375.79234 0.18237691 -0.041548272 0.34555407 0.24312493 -375.79234 0 1012700 -375.79234 -375.79234 0.023630557 0.019332111 0.084667586 -0.033108027 -375.79234 0 1012800 -375.79234 -375.79234 -0.0026678236 -0.0049375359 -0.0018408842 -0.0012250507 -375.79234 0 1012818 -375.79234 -375.79234 -0.00084953094 0.00028798232 -0.0011768755 -0.0016596996 -375.79234 0 Loop time of 0.596089 on 1 procs for 525 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 = -375.696729278 -375.79233812 -375.79233812 Force two-norm initial, final = 2.64939 2.68818e-06 Force max component initial, final = 2.21132 2.16245e-06 Final line search alpha, max atom move = 1 2.16245e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54222 | 0.54222 | 0.54222 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01152 | 0.01152 | 0.01152 | 0.0 | 1.93 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.10 Other | | 0.04161 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17524 ave 17524 max 17524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17524 Ave neighs/atom = 151.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012818 -375.78686 -375.78686 -43.813646 -167.91801 42.984654 -6.5075842 -375.78686 0 1012900 -375.80896 -375.80896 -8.8821361 -1.1861036 -13.959956 -11.500349 -375.80896 0 1013000 -375.80911 -375.80911 -0.75274686 -3.0660407 2.4648486 -1.6570484 -375.80911 0 1013100 -375.80911 -375.80911 -0.06952887 -0.37582263 -0.17512683 0.34236285 -375.80911 0 1013200 -375.80911 -375.80911 0.011451044 0.0096471939 0.016700101 0.0080058376 -375.80911 0 1013293 -375.80911 -375.80911 -3.0442588e-07 -1.610978e-06 2.6458299e-06 -1.9481294e-06 -375.80911 0 Loop time of 0.534488 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 = -375.786855649 -375.809114717 -375.809114717 Force two-norm initial, final = 0.644271 5.05109e-09 Force max component initial, final = 0.21877 3.44644e-09 Final line search alpha, max atom move = 1 3.44644e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48358 | 0.48358 | 0.48358 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010077 | 0.010077 | 0.010077 | 0.0 | 1.89 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.11 Other | | 0.04016 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17526 ave 17526 max 17526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17526 Ave neighs/atom = 151.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013293 -375.54556 -375.54556 674.67687 808.56694 200.57643 1014.8872 -375.54556 0 1013300 -375.59561 -375.59561 82.554613 204.91811 -335.92754 378.67327 -375.59561 0 1013400 -375.63092 -375.63092 -16.362645 -36.877638 -5.202985 -7.0073127 -375.63092 0 1013500 -375.631 -375.631 1.6439997 2.832957 -1.2019564 3.3009986 -375.631 0 1013600 -375.63101 -375.63101 -0.42944789 -0.33461791 -0.10030004 -0.85342572 -375.63101 0 1013700 -375.63101 -375.63101 -0.00010961391 -0.0019439352 0.0031719131 -0.0015568196 -375.63101 0 1013710 -375.63101 -375.63101 0.00024616811 0.0014554949 -0.00053148287 -0.0001855077 -375.63101 0 Loop time of 0.45083 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.545555068 -375.631009653 -375.631009653 Force two-norm initial, final = 1.95912 5.23938e-06 Force max component initial, final = 1.32193 1.89474e-06 Final line search alpha, max atom move = 1 1.89474e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41168 | 0.41168 | 0.41168 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084312 | 0.0084312 | 0.0084312 | 0.0 | 1.87 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.13 Other | | 0.03004 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013710 -375.27787 -375.27787 415.77673 1116.6498 33.671946 97.00841 -375.27787 0 1013800 -375.41159 -375.41159 -12.336322 -80.004534 -9.5130499 52.508617 -375.41159 0 1013900 -375.4122 -375.4122 -1.3210536 -6.3197422 -6.7104092 9.0669907 -375.4122 0 1014000 -375.41227 -375.41227 -0.59840306 -0.30780416 -1.0201983 -0.46720673 -375.41227 0 1014100 -375.41227 -375.41227 0.046346647 -0.0041902997 0.042296765 0.10093347 -375.41227 0 1014111 -375.41227 -375.41227 -0.0026394657 0.029573393 -0.015195713 -0.022296077 -375.41227 0 Loop time of 0.438052 on 1 procs for 401 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 = -375.277870346 -375.412266264 -375.412266264 Force two-norm initial, final = 1.74279 5.28433e-05 Force max component initial, final = 1.45617 3.85074e-05 Final line search alpha, max atom move = 1 3.85074e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39708 | 0.39708 | 0.39708 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008081 | 0.008081 | 0.008081 | 0.0 | 1.84 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.10 Other | | 0.03237 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014111 -375.09522 -375.09522 410.8711 1308.3184 77.848712 -153.55383 -375.09522 0 1014200 -375.27273 -375.27273 -3.2141386 -6.6499914 -1.6936832 -1.2987414 -375.27273 0 1014300 -375.27315 -375.27315 1.6835823 -2.6822223 4.6027447 3.1302245 -375.27315 0 1014400 -375.27316 -375.27316 0.86647808 0.081584194 0.91007034 1.6077797 -375.27316 0 1014500 -375.27316 -375.27316 -0.012062257 -0.0057845983 -0.013185793 -0.017216381 -375.27316 0 1014557 -375.27316 -375.27316 -0.010419854 -0.0067438218 -0.012613768 -0.011901973 -375.27316 0 Loop time of 0.493592 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.095224295 -375.273156341 -375.273156341 Force two-norm initial, final = 2.10436 2.44954e-05 Force max component initial, final = 1.70629 1.6451e-05 Final line search alpha, max atom move = 1 1.6451e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44971 | 0.44971 | 0.44971 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091803 | 0.0091803 | 0.0091803 | 0.0 | 1.86 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.10 Other | | 0.03411 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17582 ave 17582 max 17582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17582 Ave neighs/atom = 151.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014557 -375.0474 -375.0474 34.943931 772.83272 110.60274 -778.60367 -375.0474 0 1014600 -375.2016 -375.2016 325.44243 363.79704 374.69805 237.83222 -375.2016 0 1014700 -375.20611 -375.20611 12.452704 54.543038 -64.392119 47.207194 -375.20611 0 1014800 -375.20659 -375.20659 2.4220291 6.5585099 1.8058654 -1.098288 -375.20659 0 1014900 -375.2066 -375.2066 1.7060115 1.8894174 2.0757093 1.1529079 -375.2066 0 1015000 -375.2066 -375.2066 0.0015839801 -0.0015844141 0.0050936092 0.0012427451 -375.2066 0 1015100 -375.2066 -375.2066 0.00020984031 0.00019617197 0.00016776608 0.00026558289 -375.2066 0 1015178 -375.2066 -375.2066 -2.1158984e-06 2.7096553e-06 -5.1366388e-06 -3.9207116e-06 -375.2066 0 Loop time of 0.682264 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.047401761 -375.206595367 -375.206595367 Force two-norm initial, final = 1.99572 1.10085e-08 Force max component initial, final = 1.01556 6.69006e-09 Final line search alpha, max atom move = 1 6.69006e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62139 | 0.62139 | 0.62139 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013018 | 0.013018 | 0.013018 | 0.0 | 1.91 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.11 Other | | 0.04701 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17566 ave 17566 max 17566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17566 Ave neighs/atom = 151.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015178 -375.0822 -375.0822 -1.3087138 902.71589 175.03392 -1081.6759 -375.0822 0 1015200 -375.2201 -375.2201 467.50024 -33.540263 777.8942 658.14679 -375.2201 0 1015300 -375.2281 -375.2281 -11.038995 -10.041782 -19.09731 -3.9778937 -375.2281 0 1015400 -375.22822 -375.22822 2.0067724 1.9821244 2.4517371 1.5864557 -375.22822 0 1015500 -375.22822 -375.22822 0.31867938 0.36135514 0.5434995 0.051183494 -375.22822 0 1015600 -375.22822 -375.22822 0.087968174 0.052209515 0.11217222 0.099522787 -375.22822 0 1015700 -375.22822 -375.22822 -0.0018725569 -0.00023271095 -0.0046978172 -0.00068714254 -375.22822 0 1015800 -375.22822 -375.22822 2.9503762e-05 -7.9394574e-05 0.00012306621 4.4839646e-05 -375.22822 0 1015889 -375.22822 -375.22822 -1.8260508e-06 7.4607469e-07 -7.3751867e-06 1.1509596e-06 -375.22822 0 Loop time of 0.743764 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.082195745 -375.228217376 -375.228217376 Force two-norm initial, final = 2.4014 1.12374e-08 Force max component initial, final = 1.40955 9.59748e-09 Final line search alpha, max atom move = 1 9.59748e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67839 | 0.67839 | 0.67839 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013696 | 0.013696 | 0.013696 | 0.0 | 1.84 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.10 Other | | 0.0508 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17556 ave 17556 max 17556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17556 Ave neighs/atom = 151.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015889 -375.13268 -375.13268 -485.48952 108.17239 64.407199 -1629.0482 -375.13268 0 1015900 -375.25767 -375.25767 -100.32396 -520.85103 1094.5929 -874.71372 -375.25767 0 1016000 -375.29876 -375.29876 -8.1895737 4.3237234 -34.94433 6.0518852 -375.29876 0 1016100 -375.30192 -375.30192 31.821307 43.053462 7.7385633 44.671895 -375.30192 0 1016200 -375.30236 -375.30236 8.6297004 14.434159 7.7354304 3.7195122 -375.30236 0 1016300 -375.3024 -375.3024 0.21744316 0.27352646 -0.28751106 0.66631409 -375.3024 0 1016400 -375.30241 -375.30241 -0.0017707177 -0.25575936 0.31450381 -0.064056605 -375.30241 0 1016500 -375.30241 -375.30241 -0.00028578535 0.0023978491 -0.01634861 0.013093404 -375.30241 0 1016599 -375.30241 -375.30241 0.00021483028 0.00058076822 0.00015287154 -8.9148906e-05 -375.30241 0 Loop time of 0.817844 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.132681708 -375.302406997 -375.302406997 Force two-norm initial, final = 2.66921 7.926e-07 Force max component initial, final = 2.12116 7.5311e-07 Final line search alpha, max atom move = 1 7.5311e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71874 | 0.71874 | 0.71874 | 0.0 | 87.88 Neigh | 0.026593 | 0.026593 | 0.026593 | 0.0 | 3.25 Comm | 0.016334 | 0.016334 | 0.016334 | 0.0 | 2.00 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.11 Other | | 0.05516 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17856 ave 17856 max 17856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17856 Ave neighs/atom = 153.931 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016599 -375.21163 -375.21163 -508.28027 291.28723 -115.21898 -1700.9091 -375.21163 0 1016600 -375.21754 -375.21754 1376.0925 1554.3042 1475.7634 1098.21 -375.21754 0 1016700 -375.43644 -375.43644 75.767941 -96.721826 23.808578 300.21707 -375.43644 0 1016800 -375.44123 -375.44123 9.9534118 5.5445235 -2.6204362 26.936148 -375.44123 0 1016900 -375.44137 -375.44137 0.066093988 -0.29301536 0.22765583 0.2636415 -375.44137 0 1017000 -375.44137 -375.44137 -0.16310986 -0.038680987 -0.21290554 -0.23774307 -375.44137 0 1017100 -375.44137 -375.44137 -0.1366358 -0.17526871 -0.088566166 -0.14607251 -375.44137 0 1017200 -375.44137 -375.44137 -0.081842476 -0.090650423 -0.13033779 -0.024539221 -375.44137 0 1017300 -375.44137 -375.44137 -0.059642527 -0.042284751 -0.10007112 -0.036571713 -375.44137 0 1017400 -375.44137 -375.44137 0.0032297793 0.0012159148 0.0042241714 0.0042492517 -375.44137 0 1017415 -375.44137 -375.44137 -0.00015354498 -9.0628301e-05 -0.00044681086 7.6804216e-05 -375.44137 0 Loop time of 0.927791 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.211627893 -375.441374544 -375.441374544 Force two-norm initial, final = 2.82493 9.61842e-07 Force max component initial, final = 2.20705 5.77749e-07 Final line search alpha, max atom move = 1 5.77749e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84558 | 0.84558 | 0.84558 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017416 | 0.017416 | 0.017416 | 0.0 | 1.88 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.10 Other | | 0.06368 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017415 -375.42109 -375.42109 30.534637 1008.1541 -118.97871 -797.57152 -375.42109 0 1017500 -375.62645 -375.62645 15.902723 4.3170473 18.563011 24.828109 -375.62645 0 1017600 -375.62843 -375.62843 -7.4010499 -4.846964 -18.350429 0.99424353 -375.62843 0 1017700 -375.62845 -375.62845 -0.56555879 0.63050649 -1.9420872 -0.3850957 -375.62845 0 1017800 -375.62846 -375.62846 0.056515353 0.090830038 0.15601435 -0.077298334 -375.62846 0 1017900 -375.62846 -375.62846 0.0094104078 0.0046123863 0.026834273 -0.0032154362 -375.62846 0 1017939 -375.62846 -375.62846 0.00038972361 0.0067136177 -0.0035142201 -0.0020302268 -375.62846 0 Loop time of 0.586097 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.421085592 -375.628455329 -375.628455329 Force two-norm initial, final = 2.42805 1.10538e-05 Force max component initial, final = 1.30459 8.67589e-06 Final line search alpha, max atom move = 1 8.67589e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53197 | 0.53197 | 0.53197 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011014 | 0.011014 | 0.011014 | 0.0 | 1.88 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.11 Other | | 0.0424 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17660 ave 17660 max 17660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17660 Ave neighs/atom = 152.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017939 -375.59157 -375.59157 -102.54497 595.70719 -321.74149 -581.60062 -375.59157 0 1018000 -375.82044 -375.82044 -15.204991 -50.881268 -2.7475153 8.0138097 -375.82044 0 1018100 -375.82599 -375.82599 -2.3026164 -0.98736127 -7.3834995 1.4630116 -375.82599 0 1018200 -375.82625 -375.82625 -8.2889456 -21.41109 -2.6896669 -0.76608021 -375.82625 0 1018300 -375.82636 -375.82636 -1.5354186 -1.9187429 -1.5082014 -1.1793116 -375.82636 0 1018400 -375.82636 -375.82636 -1.4248007 -2.0007581 -2.0855899 -0.18805392 -375.82636 0 1018500 -375.82636 -375.82636 -0.090192741 -0.081918583 -0.00011418941 -0.18854545 -375.82636 0 1018600 -375.82636 -375.82636 -0.034042026 -0.023339067 -0.031807506 -0.046979505 -375.82636 0 1018700 -375.82636 -375.82636 -0.014168568 -0.013058738 -0.019053409 -0.010393558 -375.82636 0 1018800 -375.82636 -375.82636 -2.7199208e-06 -3.7261278e-06 3.5806948e-05 -4.0240583e-05 -375.82636 0 1018900 -375.82636 -375.82636 -3.1115985e-08 -3.6244235e-07 1.851743e-08 2.5057696e-07 -375.82636 0 1018940 -375.82636 -375.82636 2.1490869e-08 2.4708141e-08 1.74173e-08 2.2347166e-08 -375.82636 0 Loop time of 1.12625 on 1 procs for 1001 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 = -375.591565834 -375.826357423 -375.826357423 Force two-norm initial, final = 2.15213 7.32717e-11 Force max component initial, final = 0.77033 3.19666e-11 Final line search alpha, max atom move = 1 3.19666e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0251 | 1.0251 | 1.0251 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 1.92 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.11 Other | | 0.0781 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018940 -375.82723 -375.82723 -45.994818 -55.419238 -414.62756 332.06235 -375.82723 0 1019000 -376.04743 -376.04743 -35.771903 -25.220604 -33.739698 -48.355406 -376.04743 0 1019100 -376.05248 -376.05248 -27.087973 -30.740546 -9.5248999 -40.998473 -376.05248 0 1019200 -376.05262 -376.05262 1.2588111 0.84329613 1.6094055 1.3237317 -376.05262 0 1019300 -376.05264 -376.05264 0.33043817 0.78348416 0.56444937 -0.35661901 -376.05264 0 1019400 -376.05264 -376.05264 0.037893014 0.053178849 0.032861389 0.027638804 -376.05264 0 1019500 -376.05264 -376.05264 0.042203329 0.024429419 0.039744625 0.062435944 -376.05264 0 1019600 -376.05264 -376.05264 0.010122806 0.036304054 -0.012356355 0.0064207199 -376.05264 0 1019700 -376.05264 -376.05264 0.00082407139 0.0030525486 -0.0001144035 -0.00046593092 -376.05264 0 1019797 -376.05264 -376.05264 -4.1572498e-07 2.4761773e-06 -1.7359028e-06 -1.9874495e-06 -376.05264 0 Loop time of 1.0844 on 1 procs for 857 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 = -375.82722855 -376.05263986 -376.05263986 Force two-norm initial, final = 1.87538 8.56874e-09 Force max component initial, final = 0.539787 3.20722e-09 Final line search alpha, max atom move = 1 3.20722e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98977 | 0.98977 | 0.98977 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018239 | 0.018239 | 0.018239 | 0.0 | 1.68 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.09 Other | | 0.07522 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019797 -376.05983 -376.05983 -195.8618 -783.22236 -377.41028 573.04725 -376.05983 0 1019800 -376.11887 -376.11887 740.00729 4576.0564 -1854.9831 -501.05142 -376.11887 0 1019900 -376.26526 -376.26526 -96.473638 -109.42432 -25.427997 -154.5686 -376.26526 0 1020000 -376.26623 -376.26623 -47.533225 -73.647165 -50.69969 -18.252819 -376.26623 0 1020100 -376.26634 -376.26634 -0.29906617 -0.19281933 -0.59621291 -0.10816628 -376.26634 0 1020200 -376.26634 -376.26634 0.12099678 0.12075501 0.25165391 -0.0094185858 -376.26634 0 1020300 -376.26634 -376.26634 0.0029123349 0.015640691 0.010471649 -0.017375335 -376.26634 0 1020400 -376.26634 -376.26634 0.00070285457 0.00076802217 0.00057628715 0.0007642544 -376.26634 0 1020491 -376.26634 -376.26634 -0.00051145547 -0.00054787535 -0.00068060138 -0.00030588968 -376.26634 0 Loop time of 1.10204 on 1 procs for 694 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 = -376.059825849 -376.266342817 -376.266342817 Force two-norm initial, final = 2.07158 1.20326e-06 Force max component initial, final = 1.01227 8.79967e-07 Final line search alpha, max atom move = 1 8.79967e-07 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0087 | 1.0087 | 1.0087 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026692 | 0.026692 | 0.026692 | 0.0 | 2.42 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.07 Other | | 0.06571 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020491 -376.25231 -376.25231 61.573293 -800.68734 -183.52694 1168.9342 -376.25231 0 1020500 -376.37921 -376.37921 704.36745 -424.20312 2285.1274 252.17809 -376.37921 0 1020600 -376.40954 -376.40954 7.379224 0.3160919 12.682965 9.1386147 -376.40954 0 1020700 -376.41006 -376.41006 -1.8645666 0.19883026 -4.9201719 -0.87235803 -376.41006 0 1020800 -376.41008 -376.41008 0.86927648 4.6160022 -2.4687131 0.46054039 -376.41008 0 1020900 -376.41008 -376.41008 0.16565979 0.11956568 0.53116866 -0.15375496 -376.41008 0 1021000 -376.41008 -376.41008 0.16406305 0.25366064 0.043468317 0.1950602 -376.41008 0 1021100 -376.41008 -376.41008 0.11311232 0.034184837 0.27925916 0.025892963 -376.41008 0 1021200 -376.41008 -376.41008 0.11379257 0.1052677 0.1135067 0.12260331 -376.41008 0 1021273 -376.41008 -376.41008 6.135829e-05 0.00022993669 -0.00024052496 0.00019466314 -376.41008 0 Loop time of 0.880764 on 1 procs for 782 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 = -376.252314533 -376.410080497 -376.410080497 Force two-norm initial, final = 2.2599 1.05864e-06 Force max component initial, final = 1.51029 3.62655e-07 Final line search alpha, max atom move = 1 3.62655e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80243 | 0.80243 | 0.80243 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016778 | 0.016778 | 0.016778 | 0.0 | 1.90 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.11 Other | | 0.06038 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021273 -376.3477 -376.3477 130.0503 -1089.6694 -14.366916 1494.1872 -376.3477 0 1021300 -376.46541 -376.46541 -32.026988 191.25831 -296.5497 9.210427 -376.46541 0 1021400 -376.47715 -376.47715 -20.1683 -3.8602834 8.0188677 -64.663483 -376.47715 0 1021500 -376.47761 -376.47761 5.8608712 3.2001703 7.4661345 6.9163087 -376.47761 0 1021600 -376.47763 -376.47763 0.53436506 0.075028132 -0.023160897 1.5512279 -376.47763 0 1021700 -376.47763 -376.47763 0.0017238022 0.0032859907 -0.0050406178 0.0069260337 -376.47763 0 1021800 -376.47763 -376.47763 0.0012107739 0.0016026356 0.0018616666 0.00016801938 -376.47763 0 1021900 -376.47763 -376.47763 -1.5135863e-06 9.9399851e-07 -6.1889203e-07 -4.9158654e-06 -376.47763 0 1022000 -376.47763 -376.47763 -7.7617864e-08 -2.0522024e-07 -3.4984215e-08 7.3508607e-09 -376.47763 0 1022100 -376.47763 -376.47763 -2.8745309e-08 -1.2143328e-08 -3.7395714e-08 -3.6696884e-08 -376.47763 0 1022198 -376.47763 -376.47763 -3.2487923e-09 -2.751829e-09 -1.3279264e-09 -5.6666216e-09 -376.47763 0 Loop time of 0.992235 on 1 procs for 925 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 = -376.347699575 -376.4776318 -376.4776318 Force two-norm initial, final = 2.60114 1.04881e-11 Force max component initial, final = 1.93106 7.3091e-12 Final line search alpha, max atom move = 1 7.3091e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90452 | 0.90452 | 0.90452 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018407 | 0.018407 | 0.018407 | 0.0 | 1.86 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.10 Other | | 0.06811 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17686 ave 17686 max 17686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17686 Ave neighs/atom = 152.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022198 -376.44203 -376.44203 122.61363 -1082.0313 181.91829 1267.9539 -376.44203 0 1022200 -376.44778 -376.44778 185.96747 332.9525 354.26489 -129.31496 -376.44778 0 1022300 -376.51927 -376.51927 -18.628928 -6.2430516 -16.331817 -33.311914 -376.51927 0 1022400 -376.51953 -376.51953 -0.48370273 1.2367995 -1.0502702 -1.6376375 -376.51953 0 1022500 -376.51954 -376.51954 0.6981087 0.93907845 1.0657807 0.089466954 -376.51954 0 1022600 -376.51955 -376.51955 -1.2449371 -1.1386152 -1.4472651 -1.1489312 -376.51955 0 1022700 -376.51955 -376.51955 0.038026478 0.17945284 0.13276153 -0.19813493 -376.51955 0 1022800 -376.51955 -376.51955 0.0041563846 -0.055810336 0.17659657 -0.10831708 -376.51955 0 1022900 -376.51955 -376.51955 -0.10984065 -0.075954318 -0.092941982 -0.16062565 -376.51955 0 1023000 -376.51955 -376.51955 2.0014926e-05 0.00011019932 -0.00014538341 9.5228868e-05 -376.51955 0 1023100 -376.51955 -376.51955 2.6227822e-06 1.1538798e-06 2.5079813e-06 4.2064855e-06 -376.51955 0 1023188 -376.51955 -376.51955 1.8094772e-08 3.6806068e-08 4.7566898e-09 1.2721559e-08 -376.51955 0 Loop time of 1.09913 on 1 procs for 990 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 = -376.442033296 -376.519545951 -376.519545951 Force two-norm initial, final = 2.31581 5.23945e-11 Force max component initial, final = 1.6377 4.76463e-11 Final line search alpha, max atom move = 1 4.76463e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98876 | 0.98876 | 0.98876 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 1.81 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.10 Other | | 0.08918 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023188 -376.50102 -376.50102 -330.34676 -1120.1549 48.620197 80.494412 -376.50102 0 1023200 -376.54218 -376.54218 -141.42454 169.10926 -429.95516 -163.42773 -376.54218 0 1023300 -376.55755 -376.55755 -3.5414641 -3.8498642 -23.767187 16.992659 -376.55755 0 1023400 -376.55786 -376.55786 1.4552298 5.7838122 3.2335654 -4.6516882 -376.55786 0 1023500 -376.55788 -376.55788 -10.456984 -11.98887 -10.641327 -8.7407569 -376.55788 0 1023600 -376.55789 -376.55789 0.065288549 0.18163835 0.22761592 -0.21338863 -376.55789 0 1023660 -376.55789 -376.55789 0.0067374407 0.0050360116 0.0034821293 0.011694181 -376.55789 0 Loop time of 0.542785 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.5010219 -376.557887159 -376.557887159 Force two-norm initial, final = 1.6735 3.16174e-05 Force max component initial, final = 1.44547 1.50526e-05 Final line search alpha, max atom move = 1 1.50526e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48704 | 0.48704 | 0.48704 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010057 | 0.010057 | 0.010057 | 0.0 | 1.85 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.10 Other | | 0.04501 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023660 -376.61417 -376.61417 -128.14403 15.795213 1.6357362 -401.86304 -376.61417 0 1023700 -376.65356 -376.65356 -12.062639 -16.33421 -1.1949387 -18.658767 -376.65356 0 1023800 -376.6542 -376.6542 6.1683533 5.6568851 8.5107569 4.3374178 -376.6542 0 1023900 -376.65421 -376.65421 0.87818697 1.5973295 1.4356752 -0.39844377 -376.65421 0 1024000 -376.65421 -376.65421 0.34477629 0.21105573 0.19604603 0.6272271 -376.65421 0 1024100 -376.65421 -376.65421 -0.0064019816 -0.0056378193 -0.0078235411 -0.0057445844 -376.65421 0 1024109 -376.65421 -376.65421 -0.0025455511 -0.0024775263 -0.0028000632 -0.0023590639 -376.65421 0 Loop time of 0.546754 on 1 procs for 449 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 = -376.614165346 -376.654207565 -376.654207565 Force two-norm initial, final = 0.990963 6.09258e-06 Force max component initial, final = 0.517644 3.6038e-06 Final line search alpha, max atom move = 1 3.6038e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49419 | 0.49419 | 0.49419 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095875 | 0.0095875 | 0.0095875 | 0.0 | 1.75 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.11 Other | | 0.04226 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17748 ave 17748 max 17748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17748 Ave neighs/atom = 153 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024109 -376.75361 -376.75361 -260.53142 668.77939 -137.9757 -1312.398 -376.75361 0 1024200 -376.8015 -376.8015 -22.555545 -28.761355 -32.567718 -6.3375614 -376.8015 0 1024300 -376.80159 -376.80159 -2.6623115 -4.1133393 -1.153802 -2.7197933 -376.80159 0 1024400 -376.8016 -376.8016 -0.82474736 0.28600585 -2.0271211 -0.73312678 -376.8016 0 1024500 -376.8016 -376.8016 0.20254368 0.14704387 0.22368986 0.2368973 -376.8016 0 1024600 -376.8016 -376.8016 4.3406277e-05 0.00078161992 0.00081727808 -0.0014686792 -376.8016 0 1024678 -376.8016 -376.8016 3.8894824e-05 0.00010488626 -6.4856667e-05 7.6654879e-05 -376.8016 0 Loop time of 0.855219 on 1 procs for 569 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 = -376.753614488 -376.801600174 -376.801600174 Force two-norm initial, final = 2.07421 1.88852e-07 Force max component initial, final = 1.68915 1.34559e-07 Final line search alpha, max atom move = 1 1.34559e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78309 | 0.78309 | 0.78309 | 0.0 | 91.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013287 | 0.013287 | 0.013287 | 0.0 | 1.55 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.09 Other | | 0.05799 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17786 ave 17786 max 17786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17786 Ave neighs/atom = 153.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024678 -376.83853 -376.83853 -126.72211 1502.0864 123.38536 -2005.6381 -376.83853 0 1024700 -376.92093 -376.92093 322.60746 368.07963 290.40322 309.33953 -376.92093 0 1024800 -376.93589 -376.93589 74.92009 165.59539 16.128153 43.036729 -376.93589 0 1024900 -376.93739 -376.93739 1.8803577 -3.3687202 -1.3329836 10.342777 -376.93739 0 1025000 -376.9375 -376.9375 5.9111089 4.2662065 2.0805044 11.386616 -376.9375 0 1025100 -376.93751 -376.93751 0.82046508 2.178435 -1.0649428 1.347903 -376.93751 0 1025200 -376.93751 -376.93751 0.3209628 0.49453557 0.30379423 0.16455859 -376.93751 0 1025300 -376.93751 -376.93751 0.011159305 0.15339657 0.05145907 -0.17137773 -376.93751 0 1025400 -376.93751 -376.93751 -0.01926079 -0.061411542 0.03725148 -0.033622309 -376.93751 0 1025487 -376.93751 -376.93751 8.6787294e-05 7.330149e-05 0.0001060136 8.1046795e-05 -376.93751 0 Loop time of 1.08106 on 1 procs for 809 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 = -376.838528194 -376.937508902 -376.937508902 Force two-norm initial, final = 3.33496 2.92773e-07 Force max component initial, final = 2.57857 1.36064e-07 Final line search alpha, max atom move = 1 1.36064e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92825 | 0.92825 | 0.92825 | 0.0 | 85.86 Neigh | 0.041385 | 0.041385 | 0.041385 | 0.0 | 3.83 Comm | 0.024582 | 0.024582 | 0.024582 | 0.0 | 2.27 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.09 Other | | 0.08568 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17926 ave 17926 max 17926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17926 Ave neighs/atom = 154.534 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025487 -376.85975 -376.85975 259.05488 2463.6438 138.50583 -1824.985 -376.85975 0 1025500 -377.00714 -377.00714 364.02744 207.25219 419.3852 465.44491 -377.00714 0 1025600 -377.05314 -377.05314 92.81043 153.14766 66.396019 58.887608 -377.05314 0 1025700 -377.05604 -377.05604 -28.08494 -15.149301 -45.964439 -23.14108 -377.05604 0 1025800 -377.05632 -377.05632 -4.1648902 -0.72944268 -9.3811779 -2.38405 -377.05632 0 1025900 -377.05632 -377.05632 0.28402453 0.41821792 0.3233894 0.11046627 -377.05632 0 1026000 -377.05632 -377.05632 0.31992909 0.77979032 0.020820557 0.15917638 -377.05632 0 1026100 -377.05632 -377.05632 0.028036279 0.018196366 0.026203405 0.039709067 -377.05632 0 1026200 -377.05632 -377.05632 0.0011575995 0.0086067731 -0.0065807068 0.0014467322 -377.05632 0 1026250 -377.05632 -377.05632 -5.3439452e-05 0.00036135287 -0.00030001065 -0.00022166057 -377.05632 0 Loop time of 1.05078 on 1 procs for 763 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 = -376.859751986 -377.056322229 -377.056322229 Force two-norm initial, final = 4.07621 3.25717e-06 Force max component initial, final = 3.16442 1.22608e-06 Final line search alpha, max atom move = 1 1.22608e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93836 | 0.93836 | 0.93836 | 0.0 | 89.30 Neigh | 0.027813 | 0.027813 | 0.027813 | 0.0 | 2.65 Comm | 0.021968 | 0.021968 | 0.021968 | 0.0 | 2.09 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.08 Other | | 0.0616 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18004 ave 18004 max 18004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18004 Ave neighs/atom = 155.207 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026250 -376.7924 -376.7924 660.69975 2987.6663 195.40503 -1200.9721 -376.7924 0 1026300 -377.04468 -377.04468 206.74323 -80.287812 318.82348 381.69403 -377.04468 0 1026400 -377.05507 -377.05507 -61.281469 -72.02662 -24.845992 -86.971796 -377.05507 0 1026500 -377.05609 -377.05609 -1.3813252 0.52972344 -7.5954995 2.9218005 -377.05609 0 1026600 -377.0561 -377.0561 0.07902379 0.1958155 0.11126037 -0.070004497 -377.0561 0 1026700 -377.0561 -377.0561 0.00071964678 0.0015483298 0.0042307368 -0.0036201264 -377.0561 0 1026800 -377.0561 -377.0561 0.00033655302 0.00020866875 0.00051099426 0.00028999604 -377.0561 0 1026880 -377.0561 -377.0561 2.9430345e-06 2.017676e-06 2.2961752e-06 4.5152523e-06 -377.0561 0 Loop time of 0.777386 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.792402362 -377.056101197 -377.056101197 Force two-norm initial, final = 4.35042 7.14366e-09 Force max component initial, final = 3.83366 5.83255e-09 Final line search alpha, max atom move = 1 5.83255e-09 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67309 | 0.67309 | 0.67309 | 0.0 | 86.58 Neigh | 0.037319 | 0.037319 | 0.037319 | 0.0 | 4.80 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 2.03 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.10 Other | | 0.0503 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17790 ave 17790 max 17790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17790 Ave neighs/atom = 153.362 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026880 -376.51447 -376.51447 1685.4127 3357.3685 867.17872 831.69097 -376.51447 0 1026900 -376.82564 -376.82564 -145.64107 -662.48387 534.30225 -308.74158 -376.82564 0 1027000 -376.86678 -376.86678 -2.4631806 -13.739138 17.060951 -10.711355 -376.86678 0 1027100 -376.867 -376.867 0.32508823 1.167347 -2.6865112 2.494429 -376.867 0 1027200 -376.86702 -376.86702 -0.051540109 -1.1104699 0.75323252 0.2026171 -376.86702 0 1027300 -376.86702 -376.86702 -0.00095137985 -0.0043174488 0.0038969522 -0.002433643 -376.86702 0 1027400 -376.86702 -376.86702 -4.5392427e-06 3.6225975e-05 -1.6447712e-05 -3.3395991e-05 -376.86702 0 1027500 -376.86702 -376.86702 -8.0157568e-07 3.2765e-06 -7.2818768e-06 1.6006498e-06 -376.86702 0 1027600 -376.86702 -376.86702 -1.9999951e-09 -8.4381496e-09 1.5918503e-08 -1.3480339e-08 -376.86702 0 1027611 -376.86702 -376.86702 -3.0893379e-09 -7.3584905e-09 8.1462144e-09 -1.0055738e-08 -376.86702 0 Loop time of 0.87413 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.514471101 -376.867016383 -376.867016383 Force two-norm initial, final = 4.90284 2.73935e-11 Force max component initial, final = 4.30623 1.2893e-11 Final line search alpha, max atom move = 1 1.2893e-11 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7778 | 0.7778 | 0.7778 | 0.0 | 88.98 Neigh | 0.020359 | 0.020359 | 0.020359 | 0.0 | 2.33 Comm | 0.016635 | 0.016635 | 0.016635 | 0.0 | 1.90 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.05833 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17912 Ave neighs/atom = 154.414 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027611 -376.17112 -376.17112 2016.9712 2178.8291 1119.7696 2752.3149 -376.17112 0 1027700 -376.56431 -376.56431 9.9008018 338.25726 -847.29187 538.73701 -376.56431 0 1027800 -376.57511 -376.57511 19.142921 16.76547 22.992442 17.670849 -376.57511 0 1027900 -376.57603 -376.57603 -17.836867 0.2962117 -25.806191 -28.000621 -376.57603 0 1028000 -376.57619 -376.57619 13.918977 15.051574 30.123601 -3.4182426 -376.57619 0 1028100 -376.5762 -376.5762 -0.014675952 -0.018899037 -0.087421771 0.062292953 -376.5762 0 1028200 -376.5762 -376.5762 -0.031530031 -0.029732024 -0.039969965 -0.024888106 -376.5762 0 1028300 -376.5762 -376.5762 -0.0012098853 -0.0030350725 -0.00022334604 -0.00037123738 -376.5762 0 1028400 -376.5762 -376.5762 -9.1094485e-08 3.5124398e-07 -1.5926708e-07 -4.6526036e-07 -376.5762 0 1028488 -376.5762 -376.5762 1.0112228e-09 1.8513765e-09 -2.775383e-09 3.9576751e-09 -376.5762 0 Loop time of 1.07235 on 1 procs for 877 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 = -376.171121094 -376.576199757 -376.576199757 Force two-norm initial, final = 5.18649 1.12464e-11 Force max component initial, final = 3.5368 5.07568e-12 Final line search alpha, max atom move = 1 5.07568e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93644 | 0.93644 | 0.93644 | 0.0 | 87.33 Neigh | 0.043439 | 0.043439 | 0.043439 | 0.0 | 4.05 Comm | 0.02116 | 0.02116 | 0.02116 | 0.0 | 1.97 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.10 Other | | 0.07007 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17950 ave 17950 max 17950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17950 Ave neighs/atom = 154.741 Neighbor list builds = 87 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028488 -375.95566 -375.95566 1660.9062 728.56751 794.64037 3459.5106 -375.95566 0 1028500 -376.25273 -376.25273 31.884756 151.90063 144.99013 -201.23649 -376.25273 0 1028600 -376.33649 -376.33649 62.639663 149.06413 -84.879752 123.73461 -376.33649 0 1028700 -376.34125 -376.34125 9.2021381 5.8897276 21.425343 0.29134411 -376.34125 0 1028800 -376.34179 -376.34179 -1.9981424 -4.2418443 0.47757552 -2.2301583 -376.34179 0 1028900 -376.3418 -376.3418 0.30760215 0.63998101 0.32646201 -0.043636568 -376.3418 0 1029000 -376.3418 -376.3418 0.021967827 0.02833093 0.06602007 -0.028447521 -376.3418 0 1029100 -376.3418 -376.3418 0.0034267461 0.0012777131 0.0064263257 0.0025761996 -376.3418 0 1029200 -376.3418 -376.3418 1.2720821e-05 9.4835453e-05 -4.6259716e-05 -1.0413274e-05 -376.3418 0 1029300 -376.3418 -376.3418 2.5144005e-08 -6.1581786e-09 8.7417182e-08 -5.8269892e-09 -376.3418 0 1029384 -376.3418 -376.3418 -3.6551253e-09 -5.0962717e-10 -7.9346538e-09 -2.5210949e-09 -376.3418 0 Loop time of 1.06471 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.955660894 -376.341796475 -376.341796475 Force two-norm initial, final = 5.16551 1.09131e-11 Force max component initial, final = 4.45371 1.02479e-11 Final line search alpha, max atom move = 1 1.02479e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93587 | 0.93587 | 0.93587 | 0.0 | 87.90 Neigh | 0.034458 | 0.034458 | 0.034458 | 0.0 | 3.24 Comm | 0.021204 | 0.021204 | 0.021204 | 0.0 | 1.99 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.10 Other | | 0.07196 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17550 ave 17550 max 17550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17550 Ave neighs/atom = 151.293 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029384 -375.88946 -375.88946 1321.7253 -60.915079 347.84426 3678.2468 -375.88946 0 1029400 -376.12746 -376.12746 12.270189 -198.63023 -115.88876 351.32956 -376.12746 0 1029500 -376.19625 -376.19625 -582.3316 -727.34845 -872.03567 -147.61067 -376.19625 0 1029600 -376.20546 -376.20546 6.7833461 -40.095403 36.716355 23.729087 -376.20546 0 1029700 -376.20699 -376.20699 22.040375 100.11262 -3.5998901 -30.391605 -376.20699 0 1029800 -376.20728 -376.20728 -0.22001575 1.5101873 -1.7748031 -0.39543152 -376.20728 0 1029900 -376.20729 -376.20729 -0.033452878 -0.049815104 -0.20063323 0.1500897 -376.20729 0 1030000 -376.20729 -376.20729 -0.0025659243 0.025127851 -0.0029153781 -0.029910246 -376.20729 0 1030100 -376.20729 -376.20729 0.012073152 -0.024014466 0.058377207 0.0018567139 -376.20729 0 1030200 -376.20729 -376.20729 2.9692891e-05 0.00031993481 -0.00029656675 6.5710615e-05 -376.20729 0 1030300 -376.20729 -376.20729 -9.7558149e-09 -1.3196898e-08 -1.249782e-07 1.0890765e-07 -376.20729 0 1030307 -376.20729 -376.20729 -6.6274837e-08 -1.01546e-06 3.8487257e-07 4.3176292e-07 -376.20729 0 Loop time of 1.07042 on 1 procs for 923 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 = -375.889457064 -376.20728845 -376.20728845 Force two-norm initial, final = 5.18279 1.58383e-09 Force max component initial, final = 4.74764 1.32556e-09 Final line search alpha, max atom move = 1 1.32556e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96422 | 0.96422 | 0.96422 | 0.0 | 90.08 Neigh | 0.0077941 | 0.0077941 | 0.0077941 | 0.0 | 0.73 Comm | 0.020222 | 0.020222 | 0.020222 | 0.0 | 1.89 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.10 Other | | 0.07691 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17558 ave 17558 max 17558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17558 Ave neighs/atom = 151.362 Neighbor list builds = 15 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030307 -375.96062 -375.96062 772.94292 -423.77066 12.501495 2730.0979 -375.96062 0 1030400 -376.11497 -376.11497 -5.8869349 -4.2336516 -10.649466 -2.7776869 -376.11497 0 1030500 -376.11568 -376.11568 -12.103891 -11.665959 -15.123152 -9.5225629 -376.11568 0 1030600 -376.11573 -376.11573 0.031067134 -2.7389152 1.3608831 1.4712334 -376.11573 0 1030700 -376.11573 -376.11573 -0.19426415 0.0088695793 -0.35867879 -0.23298323 -376.11573 0 1030800 -376.11573 -376.11573 8.432589e-05 0.00021598278 -8.7717509e-05 0.0001247124 -376.11573 0 1030900 -376.11573 -376.11573 -9.0567747e-06 -1.6041298e-05 -7.1985802e-06 -3.9304455e-06 -376.11573 0 1031000 -376.11573 -376.11573 5.0286517e-07 4.5261437e-07 5.5624362e-07 4.9973753e-07 -376.11573 0 1031075 -376.11573 -376.11573 -8.6702683e-09 -9.2870849e-09 -1.3098366e-08 -3.6253538e-09 -376.11573 0 Loop time of 0.873657 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 = -375.960623279 -376.115733488 -376.115733488 Force two-norm initial, final = 3.90608 2.4588e-11 Force max component initial, final = 3.54112 1.7022e-11 Final line search alpha, max atom move = 1 1.7022e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79617 | 0.79617 | 0.79617 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016761 | 0.016761 | 0.016761 | 0.0 | 1.92 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.10 Other | | 0.05971 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17592 ave 17592 max 17592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17592 Ave neighs/atom = 151.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031075 -375.90499 -375.90499 482.445 -551.14691 -41.893238 2040.3752 -375.90499 0 1031100 -376.00193 -376.00193 35.597851 156.37654 -166.1277 116.54472 -376.00193 0 1031200 -376.00969 -376.00969 -3.3076744 7.5390838 3.8845687 -21.346676 -376.00969 0 1031300 -376.00992 -376.00992 -0.77673162 -0.51154479 1.6079508 -3.4266009 -376.00992 0 1031400 -376.00993 -376.00993 -0.11506529 -1.6745026 0.95736696 0.3719398 -376.00993 0 1031500 -376.00993 -376.00993 -0.0029804476 -0.011877584 0.012684 -0.009747759 -376.00993 0 1031600 -376.00993 -376.00993 -2.1639122e-05 0.00014476153 -0.0002032533 -6.4255959e-06 -376.00993 0 1031700 -376.00993 -376.00993 -1.5545473e-06 -1.6709357e-06 -1.6186647e-06 -1.3740414e-06 -376.00993 0 1031765 -376.00993 -376.00993 3.1813118e-07 2.491505e-07 3.7082476e-07 3.3441827e-07 -376.00993 0 Loop time of 0.810347 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.904988026 -376.009932329 -376.009932329 Force two-norm initial, final = 3.04772 7.50499e-10 Force max component initial, final = 2.6507 4.81968e-10 Final line search alpha, max atom move = 1 4.81968e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74016 | 0.74016 | 0.74016 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014656 | 0.014656 | 0.014656 | 0.0 | 1.81 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.10 Other | | 0.05461 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17566 ave 17566 max 17566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17566 Ave neighs/atom = 151.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031765 -375.78569 -375.78569 562.94071 35.345953 28.194012 1625.2822 -375.78569 0 1031800 -375.86407 -375.86407 -115.23044 -190.57274 -55.803674 -99.314917 -375.86407 0 1031900 -375.86602 -375.86602 -0.69786364 -3.8991355 -0.25095626 2.0565008 -375.86602 0 1032000 -375.86607 -375.86607 -0.72144153 -1.8870436 -0.56217238 0.28489137 -375.86607 0 1032100 -375.86607 -375.86607 0.0058563136 -0.052220183 0.16327147 -0.093482348 -375.86607 0 1032200 -375.86607 -375.86607 0.0019277998 -0.012736706 0.0086584672 0.0098616378 -375.86607 0 1032228 -375.86607 -375.86607 0.0013535463 -7.7460019e-05 0.0012555692 0.0028825296 -375.86607 0 Loop time of 0.519028 on 1 procs for 463 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 = -375.78569197 -375.866069456 -375.866069456 Force two-norm initial, final = 2.37929 4.44447e-06 Force max component initial, final = 2.11233 3.748e-06 Final line search alpha, max atom move = 1 3.748e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47181 | 0.47181 | 0.47181 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010034 | 0.010034 | 0.010034 | 0.0 | 1.93 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.03655 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17550 ave 17550 max 17550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17550 Ave neighs/atom = 151.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032228 -375.56833 -375.56833 304.81148 249.45783 -5.0360687 670.01268 -375.56833 0 1032300 -375.64231 -375.64231 -5.2809103 3.5031052 -40.67798 21.332144 -375.64231 0 1032400 -375.64281 -375.64281 -0.55123997 -2.2618567 -1.1909187 1.7990555 -375.64281 0 1032500 -375.64284 -375.64284 1.75476 -1.4033282 3.4670608 3.2005474 -375.64284 0 1032600 -375.64284 -375.64284 0.040009746 -0.00010935471 0.0053762264 0.11476237 -375.64284 0 1032700 -375.64284 -375.64284 0.0031222472 0.038961455 -0.044273452 0.014678738 -375.64284 0 1032800 -375.64284 -375.64284 -0.00010458508 -0.00010153425 -1.1417955e-05 -0.00020080302 -375.64284 0 1032821 -375.64284 -375.64284 -0.00018945962 0.00018786117 -3.8070597e-06 -0.00075243297 -375.64284 0 Loop time of 0.674447 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.568326887 -375.642844367 -375.642844367 Force two-norm initial, final = 1.24772 1.01538e-06 Force max component initial, final = 0.871682 9.79764e-07 Final line search alpha, max atom move = 1 9.79764e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61392 | 0.61392 | 0.61392 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012639 | 0.012639 | 0.012639 | 0.0 | 1.87 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.10 Other | | 0.04708 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17534 ave 17534 max 17534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17534 Ave neighs/atom = 151.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032821 -375.29976 -375.29976 236.42155 758.07077 35.436611 -84.242745 -375.29976 0 1032900 -375.44698 -375.44698 21.472905 40.690304 35.850061 -12.121651 -375.44698 0 1033000 -375.44782 -375.44782 -1.0045537 -6.126605 2.3645995 0.74834447 -375.44782 0 1033100 -375.44785 -375.44785 2.062702 3.20312 1.8003735 1.1846126 -375.44785 0 1033200 -375.44786 -375.44786 1.1871374 0.88084303 0.73390467 1.9466645 -375.44786 0 1033300 -375.44786 -375.44786 0.11333854 -0.14268978 0.19113449 0.29157091 -375.44786 0 1033400 -375.44786 -375.44786 0.074946311 -0.020031186 0.17231209 0.072558024 -375.44786 0 1033500 -375.44786 -375.44786 0.070160559 0.093892939 -0.064449364 0.1810381 -375.44786 0 1033600 -375.44786 -375.44786 0.00019591526 -0.00072196086 0.0013263818 -1.6675113e-05 -375.44786 0 1033686 -375.44786 -375.44786 -2.6795738e-05 3.3518913e-07 -2.7427134e-05 -5.3295269e-05 -375.44786 0 Loop time of 0.994516 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 = -375.299760231 -375.447855957 -375.447855957 Force two-norm initial, final = 1.32696 1.35039e-07 Force max component initial, final = 0.986836 6.94611e-08 Final line search alpha, max atom move = 1 6.94611e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90707 | 0.90707 | 0.90707 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018562 | 0.018562 | 0.018562 | 0.0 | 1.87 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.10 Other | | 0.06773 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17574 ave 17574 max 17574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17574 Ave neighs/atom = 151.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033686 -375.24685 -375.24685 5.3399487 662.27084 187.81135 -834.06234 -375.24685 0 1033700 -375.34941 -375.34941 25.646077 -630.5485 738.28731 -30.800583 -375.34941 0 1033800 -375.37082 -375.37082 0.55373032 3.0535718 9.0880285 -10.480409 -375.37082 0 1033900 -375.37092 -375.37092 2.0103763 2.3844979 2.4277214 1.2189098 -375.37092 0 1034000 -375.37092 -375.37092 1.0852009 1.8884679 0.39851119 0.96862376 -375.37092 0 1034100 -375.37092 -375.37092 0.06917412 0.02985532 0.025565935 0.1521011 -375.37092 0 1034200 -375.37092 -375.37092 0.0043109234 0.0066545831 0.003848228 0.0024299592 -375.37092 0 1034230 -375.37092 -375.37092 0.00037870075 0.00015079572 0.00053807041 0.00044723612 -375.37092 0 Loop time of 0.624306 on 1 procs for 544 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 = -375.246854647 -375.370924288 -375.370924288 Force two-norm initial, final = 1.75127 1.32281e-06 Force max component initial, final = 1.0859 6.99368e-07 Final line search alpha, max atom move = 1 6.99368e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57029 | 0.57029 | 0.57029 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011462 | 0.011462 | 0.011462 | 0.0 | 1.84 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.10 Other | | 0.04182 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17606 ave 17606 max 17606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17606 Ave neighs/atom = 151.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034230 -375.26386 -375.26386 -82.824488 966.98901 82.806268 -1298.2687 -375.26386 0 1034300 -375.39418 -375.39418 -14.381307 -47.925229 -14.796377 19.577684 -375.39418 0 1034400 -375.39525 -375.39525 6.5207608 0.67163531 -1.9238545 20.814502 -375.39525 0 1034500 -375.39534 -375.39534 0.42950936 0.031287636 -0.88353996 2.1407804 -375.39534 0 1034600 -375.39535 -375.39535 -0.77452454 -0.72440834 -0.95490575 -0.64425952 -375.39535 0 1034700 -375.39535 -375.39535 0.28696325 0.081750277 0.43361191 0.34552755 -375.39535 0 1034765 -375.39535 -375.39535 -0.01555746 -0.014494522 -0.029045203 -0.0031326567 -375.39535 0 Loop time of 0.633745 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.263861298 -375.395346477 -375.395346477 Force two-norm initial, final = 2.44912 4.58025e-05 Force max component initial, final = 1.68819 3.76891e-05 Final line search alpha, max atom move = 1 3.76891e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57918 | 0.57918 | 0.57918 | 0.0 | 91.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01151 | 0.01151 | 0.01151 | 0.0 | 1.82 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.10 Other | | 0.04232 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17604 ave 17604 max 17604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17604 Ave neighs/atom = 151.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034765 -375.3844 -375.3844 -263.5197 882.76437 260.67137 -1933.9948 -375.3844 0 1034800 -375.52088 -375.52088 244.78849 439.33395 141.71886 153.31265 -375.52088 0 1034900 -375.53081 -375.53081 37.229978 -39.216465 48.800402 102.106 -375.53081 0 1035000 -375.53103 -375.53103 -0.14747889 0.99781522 1.9941247 -3.4343766 -375.53103 0 1035100 -375.53103 -375.53103 0.14826645 0.28677178 0.12768065 0.03034691 -375.53103 0 1035162 -375.53103 -375.53103 0.00096862537 0.00037284273 0.00091736691 0.0016156665 -375.53103 0 Loop time of 0.474458 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.384402805 -375.531034517 -375.531034517 Force two-norm initial, final = 3.11698 8.47882e-06 Force max component initial, final = 2.51061 2.12798e-06 Final line search alpha, max atom move = 1 2.12798e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40952 | 0.40952 | 0.40952 | 0.0 | 86.31 Neigh | 0.022747 | 0.022747 | 0.022747 | 0.0 | 4.79 Comm | 0.0096006 | 0.0096006 | 0.0096006 | 0.0 | 2.02 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.10 Other | | 0.03205 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035162 -375.54131 -375.54131 -395.14635 798.7258 169.34511 -2153.51 -375.54131 0 1035200 -375.69245 -375.69245 228.69276 -42.067729 255.95285 472.19317 -375.69245 0 1035300 -375.69935 -375.69935 -7.6010334 9.8000282 -11.538993 -21.064135 -375.69935 0 1035400 -375.69943 -375.69943 -0.54269782 1.8586718 3.0580204 -6.5447857 -375.69943 0 1035500 -375.69944 -375.69944 0.037730261 0.12241739 -0.12907407 0.11984746 -375.69944 0 1035600 -375.69944 -375.69944 -0.0048492163 -0.0044316223 -0.0051046075 -0.005011419 -375.69944 0 1035654 -375.69944 -375.69944 1.474368e-06 1.2018811e-05 -1.9629431e-05 1.2033724e-05 -375.69944 0 Loop time of 0.564277 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.541309965 -375.699436041 -375.699436041 Force two-norm initial, final = 3.35666 1.60699e-07 Force max component initial, final = 2.78794 4.87284e-08 Final line search alpha, max atom move = 1 4.87284e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5119 | 0.5119 | 0.5119 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010571 | 0.010571 | 0.010571 | 0.0 | 1.87 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.11 Other | | 0.04106 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17652 ave 17652 max 17652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17652 Ave neighs/atom = 152.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035654 -375.65977 -375.65977 -219.34487 661.05055 152.56424 -1471.6494 -375.65977 0 1035700 -375.86703 -375.86703 -156.50059 17.367158 -182.10331 -304.76561 -375.86703 0 1035800 -375.87061 -375.87061 -3.2054335 41.998265 -34.348036 -17.26653 -375.87061 0 1035900 -375.87093 -375.87093 -2.2323149 -3.7482647 -0.040090003 -2.9085899 -375.87093 0 1036000 -375.87094 -375.87094 0.6270289 0.68897901 0.76911251 0.42299518 -375.87094 0 1036100 -375.87094 -375.87094 -0.13522086 -0.051581338 -0.21252766 -0.14155359 -375.87094 0 1036200 -375.87094 -375.87094 -0.054341613 -0.20016857 0.0065239014 0.03061983 -375.87094 0 1036216 -375.87094 -375.87094 -0.053558346 -0.053413542 -0.068605679 -0.038655817 -375.87094 0 Loop time of 0.649742 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.659766558 -375.870937232 -375.870937232 Force two-norm initial, final = 2.7159 0.000144595 Force max component initial, final = 1.9018 8.85217e-05 Final line search alpha, max atom move = 1 8.85217e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59249 | 0.59249 | 0.59249 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012082 | 0.012082 | 0.012082 | 0.0 | 1.86 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.10 Other | | 0.0444 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17692 ave 17692 max 17692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17692 Ave neighs/atom = 152.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036216 -375.82178 -375.82178 33.42287 852.69768 26.943121 -779.37219 -375.82178 0 1036300 -376.03836 -376.03836 -15.008097 5.0491979 -11.176897 -38.896593 -376.03836 0 1036400 -376.04029 -376.04029 -33.649047 -13.225623 -48.268786 -39.452732 -376.04029 0 1036500 -376.0405 -376.0405 12.84306 9.5991255 23.834185 5.0958689 -376.0405 0 1036600 -376.04052 -376.04052 0.19025959 -0.16091509 0.30110175 0.43059213 -376.04052 0 1036700 -376.04052 -376.04052 0.077905226 0.055682656 0.065340419 0.1126926 -376.04052 0 1036800 -376.04052 -376.04052 0.043844485 0.031748716 0.044199296 0.055585443 -376.04052 0 1036900 -376.04052 -376.04052 0.0090792624 0.0094239887 0.022856835 -0.0050430366 -376.04052 0 1037000 -376.04052 -376.04052 0.0026595455 -0.0022255604 0.010261906 -5.7709172e-05 -376.04052 0 1037032 -376.04052 -376.04052 0.0010119535 0.0008944541 0.0013435054 0.0007979011 -376.04052 0 Loop time of 0.925096 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 = -375.821777914 -376.040516614 -376.040516614 Force two-norm initial, final = 2.31573 2.35183e-06 Force max component initial, final = 1.10107 1.73382e-06 Final line search alpha, max atom move = 1 1.73382e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84047 | 0.84047 | 0.84047 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017154 | 0.017154 | 0.017154 | 0.0 | 1.85 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.10 Other | | 0.06636 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17712 ave 17712 max 17712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17712 Ave neighs/atom = 152.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037032 -376.0015 -376.0015 84.891206 298.81394 -58.130577 13.990255 -376.0015 0 1037100 -376.21694 -376.21694 1.2687633 -8.8884641 10.313612 2.3811423 -376.21694 0 1037200 -376.22005 -376.22005 2.8789367 1.390379 -8.6655326 15.911964 -376.22005 0 1037300 -376.22027 -376.22027 -7.5086018 -27.027731 -5.3461783 9.8481044 -376.22027 0 1037400 -376.22029 -376.22029 0.051233386 0.18232347 0.13178952 -0.16041284 -376.22029 0 1037500 -376.22029 -376.22029 0.025500363 0.024649198 0.0289467 0.02290519 -376.22029 0 1037600 -376.22029 -376.22029 0.0040567205 0.0056561382 0.0034940915 0.0030199318 -376.22029 0 1037636 -376.22029 -376.22029 0.00097774084 0.0034166813 0.00012057302 -0.0006040318 -376.22029 0 Loop time of 0.685697 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.001503303 -376.220288048 -376.220288048 Force two-norm initial, final = 1.82624 1.09133e-05 Force max component initial, final = 0.589567 4.41774e-06 Final line search alpha, max atom move = 1 4.41774e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62276 | 0.62276 | 0.62276 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012789 | 0.012789 | 0.012789 | 0.0 | 1.87 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.12 Other | | 0.04924 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 152.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037636 -376.1742 -376.1742 -176.61924 -848.05641 -188.28568 506.48437 -376.1742 0 1037700 -376.37564 -376.37564 47.728201 29.640457 108.28453 5.2596139 -376.37564 0 1037800 -376.37739 -376.37739 16.94841 19.00827 20.503022 11.333937 -376.37739 0 1037900 -376.37756 -376.37756 2.2651851 2.4230124 2.3837419 1.9888008 -376.37756 0 1038000 -376.37762 -376.37762 0.10137486 0.61029033 -0.064480316 -0.24168543 -376.37762 0 1038100 -376.37762 -376.37762 0.045551494 0.057758698 -0.063931522 0.14282731 -376.37762 0 1038200 -376.37762 -376.37762 0.034484731 0.033791032 0.0073763842 0.062286777 -376.37762 0 1038300 -376.37762 -376.37762 0.025521511 0.0215391 0.019715523 0.035309911 -376.37762 0 1038400 -376.37762 -376.37762 0.00033630603 0.00028065736 0.00054836318 0.00017989755 -376.37762 0 1038463 -376.37762 -376.37762 -4.7889629e-07 -3.9419931e-06 1.6120526e-06 8.9325165e-07 -376.37762 0 Loop time of 0.941111 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.174195326 -376.377619493 -376.377619493 Force two-norm initial, final = 2.12817 1.9972e-08 Force max component initial, final = 1.09485 8.21018e-09 Final line search alpha, max atom move = 1 8.21018e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85685 | 0.85685 | 0.85685 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017892 | 0.017892 | 0.017892 | 0.0 | 1.90 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.10 Other | | 0.06526 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038463 -376.3104 -376.3104 191.15301 -765.17198 -97.367947 1435.999 -376.3104 0 1038500 -376.49514 -376.49514 75.088414 724.30149 -354.36731 -144.66894 -376.49514 0 1038600 -376.50313 -376.50313 -23.57889 -82.104987 -27.01835 38.386668 -376.50313 0 1038700 -376.50348 -376.50348 -9.2131489 -14.702417 1.1130991 -14.050129 -376.50348 0 1038800 -376.50349 -376.50349 -0.18086833 -0.30629818 -0.27483478 0.038527969 -376.50349 0 1038900 -376.50349 -376.50349 0.0036855903 0.021457823 -0.018732685 0.0083316324 -376.50349 0 1039000 -376.50349 -376.50349 0.00021578194 0.00045678351 0.00012360711 6.6955194e-05 -376.50349 0 1039100 -376.50349 -376.50349 3.3757261e-06 -2.8111529e-06 6.8137826e-06 6.1245486e-06 -376.50349 0 1039200 -376.50349 -376.50349 -9.6718992e-08 -7.8148662e-08 -1.1426505e-07 -9.774326e-08 -376.50349 0 1039294 -376.50349 -376.50349 -5.6995976e-09 -8.7532699e-09 -4.1613648e-09 -4.184158e-09 -376.50349 0 Loop time of 0.950846 on 1 procs for 831 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 = -376.310401944 -376.503491508 -376.503491508 Force two-norm initial, final = 2.58739 1.69235e-11 Force max component initial, final = 1.85251 1.13218e-11 Final line search alpha, max atom move = 1 1.13218e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85343 | 0.85343 | 0.85343 | 0.0 | 89.75 Neigh | 0.010085 | 0.010085 | 0.010085 | 0.0 | 1.06 Comm | 0.018112 | 0.018112 | 0.018112 | 0.0 | 1.90 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.10 Other | | 0.0681 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039294 -376.40893 -376.40893 250.43382 -948.39464 -47.48315 1747.1792 -376.40893 0 1039300 -376.50143 -376.50143 -248.77375 -430.38862 -45.024078 -270.90856 -376.50143 0 1039400 -376.55071 -376.55071 -3.4967622 -3.0856854 -8.3041831 0.89958185 -376.55071 0 1039500 -376.5509 -376.5509 1.7960658 8.9142067 -3.0973281 -0.42868124 -376.5509 0 1039600 -376.55091 -376.55091 -0.15847582 -2.6170317 1.6790147 0.4625895 -376.55091 0 1039700 -376.55091 -376.55091 -0.0031757939 -0.0056495958 -0.0029241428 -0.00095364308 -376.55091 0 1039800 -376.55091 -376.55091 -2.6974682e-05 -7.7287615e-05 0.00016093175 -0.00016456819 -376.55091 0 1039900 -376.55091 -376.55091 1.7419625e-06 4.9720729e-06 -3.3117814e-07 5.8499282e-07 -376.55091 0 1040000 -376.55091 -376.55091 -1.7645889e-07 -1.5351794e-07 -1.9947301e-07 -1.7638573e-07 -376.55091 0 1040072 -376.55091 -376.55091 -1.2747523e-09 -1.6894841e-09 -1.1563765e-09 -9.7839635e-10 -376.55091 0 Loop time of 0.879762 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 = -376.408934701 -376.550914337 -376.550914337 Force two-norm initial, final = 2.83228 5.60083e-12 Force max component initial, final = 2.25521 2.18729e-12 Final line search alpha, max atom move = 1 2.18729e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80116 | 0.80116 | 0.80116 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016418 | 0.016418 | 0.016418 | 0.0 | 1.87 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.10 Other | | 0.06113 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040072 -376.44914 -376.44914 294.16673 -1081.5887 99.390036 1864.6989 -376.44914 0 1040100 -376.53649 -376.53649 -74.555411 -206.42352 20.529471 -37.772184 -376.53649 0 1040200 -376.55111 -376.55111 33.962774 -21.417014 26.315401 96.989936 -376.55111 0 1040300 -376.55194 -376.55194 14.718213 17.338016 1.9870853 24.829537 -376.55194 0 1040400 -376.55202 -376.55202 -0.24361071 -0.51171771 0.25008706 -0.46920147 -376.55202 0 1040500 -376.55202 -376.55202 0.091208139 0.14391333 0.088749674 0.04096141 -376.55202 0 1040600 -376.55202 -376.55202 0.026155431 0.023542632 0.011079274 0.043844387 -376.55202 0 1040700 -376.55202 -376.55202 0.0014746416 0.0034847464 0.0014895127 -0.00055033421 -376.55202 0 1040728 -376.55202 -376.55202 5.503252e-05 7.8509505e-05 -3.4049887e-05 0.00012063794 -376.55202 0 Loop time of 0.759565 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.449135797 -376.552019831 -376.552019831 Force two-norm initial, final = 2.9305 3.87778e-07 Force max component initial, final = 2.40837 1.55492e-07 Final line search alpha, max atom move = 1 1.55492e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69191 | 0.69191 | 0.69191 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014311 | 0.014311 | 0.014311 | 0.0 | 1.88 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.10 Other | | 0.05242 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040728 -376.51976 -376.51976 226.32374 -797.22826 100.4349 1375.7646 -376.51976 0 1040800 -376.58659 -376.58659 -22.899515 -37.115672 -4.0303795 -27.552493 -376.58659 0 1040900 -376.58722 -376.58722 -0.78808392 -3.3381288 2.9094302 -1.9355532 -376.58722 0 1041000 -376.58726 -376.58726 0.57026428 0.16928698 -1.0675546 2.6090605 -376.58726 0 1041100 -376.58726 -376.58726 0.0041721741 0.016414497 0.010350674 -0.014248649 -376.58726 0 1041116 -376.58726 -376.58726 -0.0087868183 -0.019561628 0.016649164 -0.023447991 -376.58726 0 Loop time of 0.447146 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.519764514 -376.587263382 -376.587263382 Force two-norm initial, final = 2.20055 4.53028e-05 Force max component initial, final = 1.77502 3.02014e-05 Final line search alpha, max atom move = 1 3.02014e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40834 | 0.40834 | 0.40834 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080752 | 0.0080752 | 0.0080752 | 0.0 | 1.81 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.10 Other | | 0.03023 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17766 ave 17766 max 17766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17766 Ave neighs/atom = 153.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041116 -376.58148 -376.58148 -165.26269 -829.00207 -126.12885 459.34286 -376.58148 0 1041200 -376.62365 -376.62365 10.30629 -40.428162 6.0718419 65.27519 -376.62365 0 1041300 -376.62408 -376.62408 -8.7056697 -8.0034157 -19.83684 1.7232469 -376.62408 0 1041400 -376.6241 -376.6241 -0.10100304 -0.30920629 -0.036698103 0.042895267 -376.6241 0 1041500 -376.6241 -376.6241 0.055714181 0.052374073 0.040254756 0.074513715 -376.6241 0 1041600 -376.6241 -376.6241 0.0014975553 0.0018965223 0.0012079713 0.0013881722 -376.6241 0 1041700 -376.6241 -376.6241 2.8729622e-08 1.0634862e-07 5.4404293e-07 -5.6420268e-07 -376.6241 0 1041800 -376.6241 -376.6241 -2.5585727e-08 -2.205679e-08 -3.6134974e-08 -1.8565418e-08 -376.6241 0 1041861 -376.6241 -376.6241 -1.2402403e-08 -2.1197173e-08 -9.7000069e-09 -6.3100293e-09 -376.6241 0 Loop time of 0.860765 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.58148452 -376.624099376 -376.624099376 Force two-norm initial, final = 1.46323 3.14592e-11 Force max component initial, final = 1.06903 2.73733e-11 Final line search alpha, max atom move = 1 2.73733e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78461 | 0.78461 | 0.78461 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015997 | 0.015997 | 0.015997 | 0.0 | 1.86 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.10 Other | | 0.05914 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17758 ave 17758 max 17758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17758 Ave neighs/atom = 153.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041861 -376.67404 -376.67404 387.85013 761.72603 39.919896 361.90445 -376.67404 0 1041900 -376.70385 -376.70385 -185.88364 -208.46043 -282.02119 -67.169292 -376.70385 0 1042000 -376.70443 -376.70443 -7.5652804 -0.90282399 -13.013572 -8.7794455 -376.70443 0 1042100 -376.70447 -376.70447 -0.97381276 -1.4150569 -1.9561658 0.44978438 -376.70447 0 1042200 -376.70447 -376.70447 -0.7681999 -1.2931351 0.29472831 -1.3061928 -376.70447 0 1042300 -376.70447 -376.70447 -0.00010629872 0.0088733203 0.0049148336 -0.01410705 -376.70447 0 1042400 -376.70447 -376.70447 9.3971487e-06 -0.00010555628 8.3859968e-05 4.9887753e-05 -376.70447 0 Loop time of 0.610513 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.674035947 -376.70447427 -376.70447427 Force two-norm initial, final = 1.33899 2.02607e-07 Force max component initial, final = 0.98142 1.35925e-07 Final line search alpha, max atom move = 1 1.35925e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55542 | 0.55542 | 0.55542 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011846 | 0.011846 | 0.011846 | 0.0 | 1.94 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.10 Other | | 0.04253 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042400 -376.74542 -376.74542 59.514554 715.92218 75.965852 -613.34437 -376.74542 0 1042500 -376.7819 -376.7819 -11.305631 -13.188274 -12.01606 -8.7125578 -376.7819 0 1042600 -376.78194 -376.78194 -1.7247543 -5.4981942 2.105275 -1.7813439 -376.78194 0 1042700 -376.78194 -376.78194 -0.13965468 -0.093036255 -0.18993369 -0.1359941 -376.78194 0 1042734 -376.78194 -376.78194 0.00027931095 -0.0016459557 -0.00070850745 0.003192396 -376.78194 0 Loop time of 0.38657 on 1 procs for 334 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 = -376.745417457 -376.781938577 -376.781938577 Force two-norm initial, final = 1.43005 8.56627e-06 Force max component initial, final = 0.923057 4.12307e-06 Final line search alpha, max atom move = 1 4.12307e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35141 | 0.35141 | 0.35141 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074544 | 0.0074544 | 0.0074544 | 0.0 | 1.93 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.10 Other | | 0.02725 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042734 -376.72502 -376.72502 105.16972 1341.4095 -58.927563 -966.97272 -376.72502 0 1042800 -376.79443 -376.79443 -15.03472 38.300104 -45.255761 -38.148505 -376.79443 0 1042900 -376.79659 -376.79659 -5.7056725 -8.9344318 -1.0792139 -7.1033718 -376.79659 0 1043000 -376.79662 -376.79662 0.40814173 0.29989593 -0.7387037 1.663233 -376.79662 0 1043100 -376.79662 -376.79662 -0.10287271 -0.20394166 -0.24994367 0.1452672 -376.79662 0 1043200 -376.79662 -376.79662 -0.0072013864 -0.0051926838 -0.010546667 -0.0058648082 -376.79662 0 1043206 -376.79662 -376.79662 -0.0012140013 0.0067955868 -0.0078394555 -0.0025981351 -376.79662 0 Loop time of 0.547461 on 1 procs for 472 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 = -376.725016971 -376.796618034 -376.796618034 Force two-norm initial, final = 2.26613 1.62887e-05 Force max component initial, final = 1.72966 1.01197e-05 Final line search alpha, max atom move = 1 1.01197e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49902 | 0.49902 | 0.49902 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010389 | 0.010389 | 0.010389 | 0.0 | 1.90 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.10 Other | | 0.03741 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043206 -376.5863 -376.5863 483.52274 2005.2152 222.55708 -777.20409 -376.5863 0 1043300 -376.73898 -376.73898 -11.720333 -57.821603 16.200343 6.4602622 -376.73898 0 1043400 -376.75451 -376.75451 -147.69721 -89.001004 -3.1708869 -350.91973 -376.75451 0 1043500 -376.75714 -376.75714 -11.092753 28.217707 -8.823635 -52.672331 -376.75714 0 1043600 -376.75755 -376.75755 -12.330019 -20.710288 -15.402728 -0.87704145 -376.75755 0 1043700 -376.75756 -376.75756 -0.8323654 -0.58814828 -0.54757852 -1.3613694 -376.75756 0 1043800 -376.75756 -376.75756 -0.59667092 -0.93820936 -0.40207108 -0.44973231 -376.75756 0 1043900 -376.75756 -376.75756 -0.74256695 0.12679221 -1.507308 -0.84718507 -376.75756 0 1044000 -376.75756 -376.75756 -0.085949993 -0.088954957 -0.13860919 -0.030285833 -376.75756 0 1044100 -376.75756 -376.75756 0.0033548114 0.0010567678 0.0054950215 0.003512645 -376.75756 0 1044200 -376.75756 -376.75756 -7.2687046e-05 -0.00019824782 5.9242213e-05 -7.905553e-05 -376.75756 0 1044206 -376.75756 -376.75756 -3.0665648e-05 -0.0001577433 0.00012092029 -5.5173932e-05 -376.75756 0 Loop time of 1.22845 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.586296816 -376.757562841 -376.757562841 Force two-norm initial, final = 2.94527 3.0795e-07 Force max component initial, final = 2.58726 2.01331e-07 Final line search alpha, max atom move = 1 2.01331e-07 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0717 | 1.0717 | 1.0717 | 0.0 | 87.24 Neigh | 0.04295 | 0.04295 | 0.04295 | 0.0 | 3.50 Comm | 0.023931 | 0.023931 | 0.023931 | 0.0 | 1.95 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.11 Other | | 0.08828 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18036 ave 18036 max 18036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18036 Ave neighs/atom = 155.483 Neighbor list builds = 83 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044206 -376.36852 -376.36852 1111.8505 2850.617 479.60475 5.3299015 -376.36852 0 1044300 -376.66259 -376.66259 -80.693056 -638.62122 -204.64769 601.18974 -376.66259 0 1044400 -376.76414 -376.76414 -48.559866 -58.197723 -29.074203 -58.407671 -376.76414 0 1044500 -376.76597 -376.76597 9.9678858 9.4872431 8.0071813 12.409233 -376.76597 0 1044600 -376.76605 -376.76605 9.7950913 8.9561287 13.962209 6.4669358 -376.76605 0 1044700 -376.76606 -376.76606 -0.65508283 -0.055765995 -1.4356343 -0.47384816 -376.76606 0 1044800 -376.76606 -376.76606 -0.044899084 -0.19883872 0.062920749 0.0012207171 -376.76606 0 1044890 -376.76606 -376.76606 0.0036093766 -0.0046671374 0.01012169 0.0053735776 -376.76606 0 Loop time of 0.83507 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.368521445 -376.766059225 -376.766059225 Force two-norm initial, final = 3.96982 1.62431e-05 Force max component initial, final = 3.6666 1.30183e-05 Final line search alpha, max atom move = 1 1.30183e-05 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72168 | 0.72168 | 0.72168 | 0.0 | 86.42 Neigh | 0.033959 | 0.033959 | 0.033959 | 0.0 | 4.07 Comm | 0.016462 | 0.016462 | 0.016462 | 0.0 | 1.97 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.10 Other | | 0.06205 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18058 ave 18058 max 18058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18058 Ave neighs/atom = 155.672 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044890 -376.26637 -376.26637 1523.9478 2332.4387 609.57326 1629.8314 -376.26637 0 1044900 -376.52364 -376.52364 1379.451 1292.0818 160.25077 2686.0203 -376.52364 0 1045000 -376.5919 -376.5919 45.706223 52.516441 40.072273 44.529955 -376.5919 0 1045100 -376.59411 -376.59411 -18.348683 3.8261124 -30.987997 -27.884165 -376.59411 0 1045200 -376.59431 -376.59431 1.84882 4.1237781 3.4169158 -1.9942338 -376.59431 0 1045300 -376.59431 -376.59431 -0.012725244 -0.049992896 0.017691187 -0.0058740239 -376.59431 0 1045400 -376.59431 -376.59431 -0.0028393575 -0.0063076069 -0.001295238 -0.00091522766 -376.59431 0 1045482 -376.59431 -376.59431 -4.8954581e-05 -0.00016230722 0.00010879799 -9.3354517e-05 -376.59431 0 Loop time of 0.712522 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.266365959 -376.59430682 -376.59430682 Force two-norm initial, final = 4.1204 2.80717e-07 Force max component initial, final = 2.99653 2.09251e-07 Final line search alpha, max atom move = 1 2.09251e-07 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62344 | 0.62344 | 0.62344 | 0.0 | 87.50 Neigh | 0.027924 | 0.027924 | 0.027924 | 0.0 | 3.92 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 1.96 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.09 Other | | 0.04642 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18000 ave 18000 max 18000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18000 Ave neighs/atom = 155.172 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045482 -376.03174 -376.03174 1594.8879 1113.0648 724.54072 2947.0582 -376.03174 0 1045500 -376.30831 -376.30831 397.32634 16.851917 535.67772 639.44938 -376.30831 0 1045600 -376.35222 -376.35222 150.78828 86.394879 176.28477 189.68519 -376.35222 0 1045700 -376.35695 -376.35695 44.473251 22.090491 150.45737 -39.128113 -376.35695 0 1045800 -376.35717 -376.35717 -7.4345113 -9.8340343 -6.69874 -5.7707596 -376.35717 0 1045900 -376.35719 -376.35719 1.5957024 2.3574735 0.61161318 1.8180206 -376.35719 0 1046000 -376.35719 -376.35719 1.4836891 1.297712 1.4662006 1.6871547 -376.35719 0 1046100 -376.35719 -376.35719 0.13910066 -0.00547654 0.43409421 -0.01131568 -376.35719 0 1046200 -376.35719 -376.35719 -0.2294482 -0.1487766 -0.29192376 -0.24764425 -376.35719 0 1046300 -376.35719 -376.35719 -0.013708645 -0.0029014731 -0.028682347 -0.0095421137 -376.35719 0 1046387 -376.35719 -376.35719 0.00013593799 0.007676631 -0.017295225 0.010026408 -376.35719 0 Loop time of 1.06322 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.031743923 -376.357188998 -376.357188998 Force two-norm initial, final = 4.59049 2.91008e-05 Force max component initial, final = 3.79595 2.23095e-05 Final line search alpha, max atom move = 1 2.23095e-05 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94976 | 0.94976 | 0.94976 | 0.0 | 89.33 Neigh | 0.012388 | 0.012388 | 0.012388 | 0.0 | 1.17 Comm | 0.020358 | 0.020358 | 0.020358 | 0.0 | 1.91 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.10 Other | | 0.07947 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 24 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046387 -376.34062 -376.34062 0.39367065 398.87072 186.95913 -584.64884 -376.34062 0 1046400 -376.37008 -376.37008 -114.31478 -208.03757 -272.28671 137.37994 -376.37008 0 1046500 -376.39444 -376.39444 40.330507 143.99578 -1.2849603 -21.719299 -376.39444 0 1046600 -376.39493 -376.39493 10.210787 24.046548 5.4633374 1.1224743 -376.39493 0 1046700 -376.39497 -376.39497 0.86136851 -4.0399578 1.9489859 4.6750774 -376.39497 0 1046800 -376.39498 -376.39498 0.014137204 0.011802858 0.016378978 0.014229777 -376.39498 0 1046858 -376.39498 -376.39498 0.00021566598 -0.0011951783 0.00086988285 0.0009722934 -376.39498 0 Loop time of 0.535399 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.340623025 -376.394982003 -376.394982003 Force two-norm initial, final = 1.11712 2.35048e-06 Force max component initial, final = 0.754353 1.5396e-06 Final line search alpha, max atom move = 1 1.5396e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48778 | 0.48778 | 0.48778 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009968 | 0.009968 | 0.009968 | 0.0 | 1.86 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.10 Other | | 0.03703 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046858 -375.90061 -375.90061 1313.6146 185.80611 371.85993 3383.1776 -375.90061 0 1046900 -376.20249 -376.20249 237.17689 64.050413 95.685982 551.79429 -376.20249 0 1047000 -376.22863 -376.22863 62.782165 178.69709 103.04455 -93.395149 -376.22863 0 1047100 -376.23811 -376.23811 -7.2553219 -10.363626 -18.918937 7.5165979 -376.23811 0 1047200 -376.2383 -376.2383 13.170848 3.4815463 26.880352 9.150646 -376.2383 0 1047300 -376.23833 -376.23833 -0.95253332 -0.74137193 0.095779213 -2.2120072 -376.23833 0 1047400 -376.23833 -376.23833 -0.082194975 0.070478617 -0.095567722 -0.22149582 -376.23833 0 1047500 -376.23833 -376.23833 -0.06987085 -0.12202755 -0.00053511577 -0.087049883 -376.23833 0 1047600 -376.23833 -376.23833 0.00074897627 -0.0032381438 0.0024213372 0.0030637354 -376.23833 0 1047700 -376.23833 -376.23833 -7.9116104e-06 -7.2382024e-06 -2.0646003e-06 -1.4432029e-05 -376.23833 0 1047800 -376.23833 -376.23833 1.9069336e-08 1.7627524e-07 -2.7240675e-07 1.5333952e-07 -376.23833 0 1047900 -376.23833 -376.23833 7.5717111e-08 8.1145004e-08 8.0914792e-08 6.5091538e-08 -376.23833 0 1047977 -376.23833 -376.23833 8.7565932e-09 5.5983523e-09 1.4785088e-08 5.8863398e-09 -376.23833 0 Loop time of 1.33965 on 1 procs for 1119 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.900614286 -376.238334308 -376.238334308 Force two-norm initial, final = 4.85435 2.21217e-11 Force max component initial, final = 4.36289 1.91659e-11 Final line search alpha, max atom move = 1 1.91659e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1759 | 1.1759 | 1.1759 | 0.0 | 87.78 Neigh | 0.04116 | 0.04116 | 0.04116 | 0.0 | 3.07 Comm | 0.026717 | 0.026717 | 0.026717 | 0.0 | 1.99 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.09 Other | | 0.09432 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17782 ave 17782 max 17782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17782 Ave neighs/atom = 153.293 Neighbor list builds = 76 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047977 -375.94405 -375.94405 958.92319 -317.63107 127.09922 3067.3014 -375.94405 0 1048000 -376.11505 -376.11505 -20.612939 172.59597 -71.966492 -162.46829 -376.11505 0 1048100 -376.13117 -376.13117 70.223695 101.34031 21.034521 88.296256 -376.13117 0 1048200 -376.1318 -376.1318 14.121388 9.2901903 19.154101 13.919872 -376.1318 0 1048300 -376.13182 -376.13182 -2.9683958 -3.15632 -4.0630223 -1.6858451 -376.13182 0 1048400 -376.13182 -376.13182 -0.0063296906 0.0019216306 -0.0027092689 -0.018201433 -376.13182 0 1048500 -376.13182 -376.13182 0.00031344136 0.00092800371 -0.00014871551 0.00016103587 -376.13182 0 1048600 -376.13182 -376.13182 -2.0174453e-05 3.6894222e-06 -3.2161018e-05 -3.2051764e-05 -376.13182 0 1048700 -376.13182 -376.13182 -1.5388829e-06 -1.6412614e-06 -8.2886877e-07 -2.1465186e-06 -376.13182 0 1048800 -376.13182 -376.13182 1.7226639e-09 3.639605e-09 2.6550054e-09 -1.1266186e-09 -376.13182 0 1048853 -376.13182 -376.13182 -2.2774886e-09 -2.8934478e-09 -3.5133723e-09 -4.2564566e-10 -376.13182 0 Loop time of 1.01884 on 1 procs for 876 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 = -375.944052191 -376.131820613 -376.131820613 Force two-norm initial, final = 4.32528 6.88475e-12 Force max component initial, final = 3.97527 4.56305e-12 Final line search alpha, max atom move = 1 4.56305e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92786 | 0.92786 | 0.92786 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018971 | 0.018971 | 0.018971 | 0.0 | 1.86 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.10 Other | | 0.07081 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048853 -375.88302 -375.88302 831.12901 -331.29957 137.05524 2687.6314 -375.88302 0 1048900 -376.01885 -376.01885 106.54179 211.21696 -56.546877 164.9553 -376.01885 0 1049000 -376.02003 -376.02003 -19.818677 -28.30163 -19.586536 -11.567866 -376.02003 0 1049100 -376.02009 -376.02009 0.60344 0.54768165 0.72661604 0.53602233 -376.02009 0 1049200 -376.02009 -376.02009 0.038442443 0.2112805 -0.036803633 -0.059149536 -376.02009 0 1049300 -376.02009 -376.02009 -0.0017656304 -0.0013704488 -0.0026741926 -0.0012522498 -376.02009 0 1049400 -376.02009 -376.02009 1.7564379e-06 1.8887311e-06 3.8815511e-06 -5.0096848e-07 -376.02009 0 1049500 -376.02009 -376.02009 -1.1842458e-07 -1.2418326e-07 -1.7092583e-07 -6.0164649e-08 -376.02009 0 1049600 -376.02009 -376.02009 -9.3769517e-10 -1.11503e-08 -5.1255197e-10 8.8497667e-09 -376.02009 0 1049619 -376.02009 -376.02009 1.4306635e-10 3.5277786e-09 -6.2240558e-09 3.1254762e-09 -376.02009 0 Loop time of 0.881508 on 1 procs for 766 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 = -375.88301802 -376.020092684 -376.020092684 Force two-norm initial, final = 3.82349 1.25357e-11 Force max component initial, final = 3.48969 8.09409e-12 Final line search alpha, max atom move = 1 8.09409e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79858 | 0.79858 | 0.79858 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016325 | 0.016325 | 0.016325 | 0.0 | 1.85 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.10 Other | | 0.06553 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17538 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17538 Ave neighs/atom = 151.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049619 -375.80741 -375.80741 701.22628 -114.58235 261.98291 1956.2783 -375.80741 0 1049700 -375.90333 -375.90333 -25.43406 -33.742704 -40.172463 -2.387012 -375.90333 0 1049800 -375.90365 -375.90365 9.4687151 19.898804 11.79489 -3.287549 -375.90365 0 1049900 -375.90368 -375.90368 0.73677407 1.0538499 0.475027 0.68144531 -375.90368 0 1050000 -375.90368 -375.90368 -0.010473322 0.0083371683 -0.017015704 -0.022741432 -375.90368 0 1050100 -375.90368 -375.90368 -0.00074634314 -0.00077364441 -0.00052553237 -0.00093985263 -375.90368 0 1050104 -375.90368 -375.90368 -3.1904386e-05 9.5442324e-05 -0.00014700307 -4.415241e-05 -375.90368 0 Loop time of 0.577573 on 1 procs for 485 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 = -375.807410628 -375.903678804 -375.903678804 Force two-norm initial, final = 2.86458 2.96782e-07 Force max component initial, final = 2.54363 1.91287e-07 Final line search alpha, max atom move = 1 1.91287e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52778 | 0.52778 | 0.52778 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010516 | 0.010516 | 0.010516 | 0.0 | 1.82 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.09 Other | | 0.03864 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050104 -375.66319 -375.66319 604.0426 383.81201 60.189811 1368.126 -375.66319 0 1050200 -375.74117 -375.74117 28.381271 2.8231166 49.706569 32.614126 -375.74117 0 1050300 -375.74126 -375.74126 -4.7125997 -7.0737454 -6.0348659 -1.029188 -375.74126 0 1050400 -375.74126 -375.74126 -0.31095051 -0.65793595 0.47146677 -0.74638236 -375.74126 0 1050500 -375.74126 -375.74126 0.019444701 0.0137163 0.028509379 0.016108424 -375.74126 0 1050545 -375.74126 -375.74126 -0.0010944728 -0.0010206597 0.001027651 -0.0032904099 -375.74126 0 Loop time of 0.510941 on 1 procs for 441 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 = -375.663186613 -375.741264637 -375.741264637 Force two-norm initial, final = 2.11428 1.06902e-05 Force max component initial, final = 1.78034 4.28629e-06 Final line search alpha, max atom move = 1 4.28629e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46599 | 0.46599 | 0.46599 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097706 | 0.0097706 | 0.0097706 | 0.0 | 1.91 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.11 Other | | 0.03455 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050545 -375.41017 -375.41017 367.49534 717.83234 -32.283485 416.93717 -375.41017 0 1050600 -375.5102 -375.5102 -15.281657 -16.790151 -9.9712852 -19.083533 -375.5102 0 1050700 -375.51081 -375.51081 2.796916 -8.0075496 7.2567882 9.1415093 -375.51081 0 1050800 -375.51087 -375.51087 0.38732607 -1.4304564 1.6995742 0.89286046 -375.51087 0 1050900 -375.51087 -375.51087 0.0041247104 -0.077852491 0.20918309 -0.11895647 -375.51087 0 1051000 -375.51087 -375.51087 -0.00054644775 0.0080580502 0.0032049141 -0.012902308 -375.51087 0 1051096 -375.51087 -375.51087 1.913432e-05 2.4674745e-05 1.8842601e-05 1.3885615e-05 -375.51087 0 Loop time of 0.625711 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.410166477 -375.510866966 -375.510866966 Force two-norm initial, final = 1.37913 5.04737e-08 Force max component initial, final = 0.935254 3.21152e-08 Final line search alpha, max atom move = 1 3.21152e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56921 | 0.56921 | 0.56921 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011997 | 0.011997 | 0.011997 | 0.0 | 1.92 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.11 Other | | 0.04374 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051096 -375.16648 -375.16648 431.17712 1203.1365 133.15807 -42.763173 -375.16648 0 1051100 -375.20894 -375.20894 -676.82177 1722.1879 -3411.0338 -341.61945 -375.20894 0 1051200 -375.34991 -375.34991 5.2397811 5.776879 4.5880205 5.3544439 -375.34991 0 1051300 -375.35018 -375.35018 13.179802 4.8069196 30.04806 4.684427 -375.35018 0 1051400 -375.35018 -375.35018 -1.0474504 -0.49131338 -1.103053 -1.5479847 -375.35018 0 1051500 -375.35018 -375.35018 -0.0029022938 -0.010829362 -0.010619166 0.012741647 -375.35018 0 1051516 -375.35018 -375.35018 -0.0052503055 -0.0042807594 -0.017802355 0.0063321982 -375.35018 0 Loop time of 0.478966 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.166476938 -375.350184172 -375.350184172 Force two-norm initial, final = 1.8934 2.72367e-05 Force max component initial, final = 1.56796 2.32053e-05 Final line search alpha, max atom move = 1 2.32053e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4364 | 0.4364 | 0.4364 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089931 | 0.0089931 | 0.0089931 | 0.0 | 1.88 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.11 Other | | 0.03293 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17582 ave 17582 max 17582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17582 Ave neighs/atom = 151.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051516 -375.13464 -375.13464 -57.879255 625.86674 23.535069 -823.03957 -375.13464 0 1051600 -375.2636 -375.2636 -4.3283145 -15.21905 -2.2989312 4.5330373 -375.2636 0 1051700 -375.26393 -375.26393 -19.998623 -24.453865 -19.424915 -16.11709 -375.26393 0 1051800 -375.26404 -375.26404 -0.39076081 0.9890765 -1.091539 -1.0698199 -375.26404 0 1051900 -375.26404 -375.26404 0.68841411 -0.080440273 1.2882998 0.85738281 -375.26404 0 1052000 -375.26404 -375.26404 0.0020423606 -0.0022098954 0.0027975648 0.0055394123 -375.26404 0 1052100 -375.26404 -375.26404 7.8057383e-05 0.00091711777 -0.0002702623 -0.00041268332 -375.26404 0 1052148 -375.26404 -375.26404 0.00019884796 0.00013905907 9.7618152e-05 0.00035986665 -375.26404 0 Loop time of 0.7279 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.134643829 -375.264036916 -375.264036916 Force two-norm initial, final = 1.79166 5.27911e-07 Force max component initial, final = 1.07312 4.69303e-07 Final line search alpha, max atom move = 1 4.69303e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65948 | 0.65948 | 0.65948 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01361 | 0.01361 | 0.01361 | 0.0 | 1.87 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.05397 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17590 ave 17590 max 17590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17590 Ave neighs/atom = 151.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052148 -375.13194 -375.13194 13.140392 1187.3781 8.9996301 -1156.9566 -375.13194 0 1052200 -375.27889 -375.27889 -23.260127 -4.7647097 60.934382 -125.95005 -375.27889 0 1052300 -375.28166 -375.28166 26.807435 15.167376 39.639301 25.615627 -375.28166 0 1052400 -375.28178 -375.28178 -0.49836296 0.20659156 0.17599224 -1.8776727 -375.28178 0 1052500 -375.28179 -375.28179 -0.34747471 0.16722447 -0.73643498 -0.47321361 -375.28179 0 1052600 -375.28179 -375.28179 0.9248994 0.56624268 1.1646836 1.0437719 -375.28179 0 1052700 -375.28179 -375.28179 0.19943426 0.11088634 0.28098746 0.20642899 -375.28179 0 1052800 -375.28179 -375.28179 -0.095610701 -0.074533981 -0.09026507 -0.12203305 -375.28179 0 1052900 -375.28179 -375.28179 -0.00021499735 -0.001460644 0.0013223462 -0.00050669417 -375.28179 0 1053000 -375.28179 -375.28179 -1.6277089e-05 -1.2180221e-05 -3.7520202e-05 8.6915646e-07 -375.28179 0 1053100 -375.28179 -375.28179 4.1969247e-07 9.5213858e-07 3.8248069e-07 -7.5541866e-08 -375.28179 0 1053200 -375.28179 -375.28179 6.4992123e-09 1.1262595e-09 3.5771554e-09 1.4794222e-08 -375.28179 0 1053231 -375.28179 -375.28179 3.3775229e-09 3.4434583e-09 5.9394978e-09 7.4961262e-10 -375.28179 0 Loop time of 1.23845 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.131939213 -375.281790976 -375.281790976 Force two-norm initial, final = 2.57442 1.03855e-11 Force max component initial, final = 1.54635 7.72379e-12 Final line search alpha, max atom move = 1 7.72379e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1228 | 1.1228 | 1.1228 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027085 | 0.027085 | 0.027085 | 0.0 | 2.19 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.10 Other | | 0.08704 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17592 ave 17592 max 17592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17592 Ave neighs/atom = 151.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053231 -375.22809 -375.22809 -504.55807 415.57981 134.24898 -2063.503 -375.22809 0 1053300 -375.38898 -375.38898 156.16384 181.50754 83.194292 203.7897 -375.38898 0 1053400 -375.39267 -375.39267 4.0021274 25.261974 -18.255311 4.9997185 -375.39267 0 1053500 -375.39291 -375.39291 8.9825876 8.1477233 3.1267674 15.673272 -375.39291 0 1053600 -375.39292 -375.39292 -0.2438024 -1.4976498 0.81932335 -0.053080778 -375.39292 0 1053700 -375.39292 -375.39292 0.45284109 0.27638838 0.81384596 0.26828892 -375.39292 0 1053800 -375.39292 -375.39292 0.12178294 -0.20697027 0.69520181 -0.12288271 -375.39292 0 1053900 -375.39292 -375.39292 0.21946146 0.17817986 0.18547794 0.29472659 -375.39292 0 1054000 -375.39292 -375.39292 0.015178013 0.019727991 -0.0079355451 0.033741594 -375.39292 0 1054100 -375.39292 -375.39292 -0.0028433938 -0.0029165812 -0.0021528903 -0.00346071 -375.39292 0 1054147 -375.39292 -375.39292 -5.6399309e-06 -5.2047029e-05 0.00010383456 -6.8707325e-05 -375.39292 0 Loop time of 1.07174 on 1 procs for 916 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 = -375.228087365 -375.392921307 -375.392921307 Force two-norm initial, final = 3.15187 1.98467e-07 Force max component initial, final = 2.68393 1.34481e-07 Final line search alpha, max atom move = 1 1.34481e-07 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95094 | 0.95094 | 0.95094 | 0.0 | 88.73 Neigh | 0.025627 | 0.025627 | 0.025627 | 0.0 | 2.39 Comm | 0.021082 | 0.021082 | 0.021082 | 0.0 | 1.97 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.10 Other | | 0.07285 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054147 -375.35167 -375.35167 -426.60158 622.48744 61.402518 -1963.6947 -375.35167 0 1054200 -375.53167 -375.53167 32.969625 195.80009 101.75727 -198.64849 -375.53167 0 1054300 -375.53602 -375.53602 22.763734 55.258388 16.436989 -3.4041752 -375.53602 0 1054400 -375.53648 -375.53648 -1.4536579 2.7423221 -5.5720208 -1.5312748 -375.53648 0 1054500 -375.53655 -375.53655 0.029981045 -0.11601047 -0.044994421 0.25094803 -375.53655 0 1054600 -375.53655 -375.53655 0.005598105 0.0032011194 -0.022262873 0.035856069 -375.53655 0 1054700 -375.53655 -375.53655 0.00086312127 -0.00088656666 0.0010707615 0.002405169 -375.53655 0 1054740 -375.53655 -375.53655 0.00035208103 0.00039270633 -0.0010075946 0.0016711314 -375.53655 0 Loop time of 0.685097 on 1 procs for 593 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 = -375.35166815 -375.536552276 -375.536552276 Force two-norm initial, final = 3.12658 2.9047e-06 Force max component initial, final = 2.5459 2.1707e-06 Final line search alpha, max atom move = 1 2.1707e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62439 | 0.62439 | 0.62439 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013736 | 0.013736 | 0.013736 | 0.0 | 2.00 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.10 Other | | 0.04616 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054740 -375.50213 -375.50213 -160.7461 689.38899 3.0908988 -1174.7182 -375.50213 0 1054800 -375.71528 -375.71528 -136.9517 -121.38923 -189.61918 -99.846709 -375.71528 0 1054900 -375.71817 -375.71817 -5.9464259 -7.8974304 0.35074749 -10.292595 -375.71817 0 1055000 -375.71831 -375.71831 -1.0621964 -1.3672464 -6.1462783 4.3269356 -375.71831 0 1055100 -375.71833 -375.71833 0.080233621 0.85666759 -2.0160969 1.4001301 -375.71833 0 1055200 -375.71833 -375.71833 -0.0050561954 0.0079887764 -0.041600391 0.018443028 -375.71833 0 1055272 -375.71833 -375.71833 -0.0011532866 0.0044447292 -0.0085207053 0.00061611619 -375.71833 0 Loop time of 0.613603 on 1 procs for 532 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 = -375.502126882 -375.718328883 -375.718328883 Force two-norm initial, final = 2.50182 2.07459e-05 Force max component initial, final = 1.51935 1.10087e-05 Final line search alpha, max atom move = 1 1.10087e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55595 | 0.55595 | 0.55595 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011576 | 0.011576 | 0.011576 | 0.0 | 1.89 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.11 Other | | 0.0453 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17676 ave 17676 max 17676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17676 Ave neighs/atom = 152.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055272 -375.66649 -375.66649 22.05308 895.36205 -180.53932 -648.66349 -375.66649 0 1055300 -375.88122 -375.88122 -29.947521 65.272834 -254.93485 99.819449 -375.88122 0 1055400 -375.88982 -375.88982 -90.50001 -83.593542 -143.8102 -44.096289 -375.88982 0 1055500 -375.89073 -375.89073 51.670127 53.604698 83.17893 18.226754 -375.89073 0 1055600 -375.89087 -375.89087 -0.44656262 -3.7851563 -0.4697637 2.9152321 -375.89087 0 1055700 -375.89087 -375.89087 -0.034395324 -0.10483136 0.066454584 -0.064809192 -375.89087 0 1055800 -375.89087 -375.89087 -0.013861101 -0.0039582378 -0.021823017 -0.015802048 -375.89087 0 1055817 -375.89087 -375.89087 0.011585298 0.0010951328 0.018311836 0.015348925 -375.89087 0 Loop time of 0.626606 on 1 procs for 545 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 = -375.666493925 -375.890873612 -375.890873612 Force two-norm initial, final = 2.313 3.13076e-05 Force max component initial, final = 1.15736 2.36508e-05 Final line search alpha, max atom move = 1 2.36508e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56853 | 0.56853 | 0.56853 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012058 | 0.012058 | 0.012058 | 0.0 | 1.92 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.10 Other | | 0.04522 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055817 -375.85633 -375.85633 62.642469 298.09413 -309.95078 199.78406 -375.85633 0 1055900 -376.08748 -376.08748 517.39362 800.15226 460.61323 291.41536 -376.08748 0 1056000 -376.09363 -376.09363 -16.076785 5.1381383 -17.276927 -36.091566 -376.09363 0 1056100 -376.09377 -376.09377 -1.8181707 -3.56646 -1.0861158 -0.80193627 -376.09377 0 1056200 -376.09378 -376.09378 -0.27838409 -0.31133829 -0.31492358 -0.20889041 -376.09378 0 1056300 -376.09378 -376.09378 -0.0070057367 -0.081551585 0.12373562 -0.063201248 -376.09378 0 1056322 -376.09378 -376.09378 -0.017784462 -0.012914322 0.032963214 -0.073402279 -376.09378 0 Loop time of 0.60998 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.856333889 -376.093777093 -376.093777093 Force two-norm initial, final = 1.90867 0.000109001 Force max component initial, final = 0.574177 9.44996e-05 Final line search alpha, max atom move = 1 9.44996e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53064 | 0.53064 | 0.53064 | 0.0 | 86.99 Neigh | 0.021652 | 0.021652 | 0.021652 | 0.0 | 3.55 Comm | 0.01223 | 0.01223 | 0.01223 | 0.0 | 2.00 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10 Other | | 0.04475 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17850 ave 17850 max 17850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17850 Ave neighs/atom = 153.879 Neighbor list builds = 40 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056322 -376.08374 -376.08374 -255.47597 -906.99045 -338.23268 478.79521 -376.08374 0 1056400 -376.28777 -376.28777 59.575802 -91.200686 236.7108 33.217291 -376.28777 0 1056500 -376.29033 -376.29033 -3.1237231 -7.2004688 -1.3937375 -0.77696304 -376.29033 0 1056600 -376.29038 -376.29038 -1.5527826 3.4816508 -3.7896998 -4.3502988 -376.29038 0 1056700 -376.29038 -376.29038 -0.095065531 -0.088880889 -0.11801916 -0.078296546 -376.29038 0 1056800 -376.29038 -376.29038 -0.011107109 -0.010363911 0.0040606716 -0.027018087 -376.29038 0 1056852 -376.29038 -376.29038 -0.0057534308 0.0030113457 -0.0098396449 -0.010431993 -376.29038 0 Loop time of 0.605441 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.083739311 -376.29037864 -376.29037864 Force two-norm initial, final = 2.15105 2.42063e-05 Force max component initial, final = 1.17243 1.34471e-05 Final line search alpha, max atom move = 1 1.34471e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55163 | 0.55163 | 0.55163 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011296 | 0.011296 | 0.011296 | 0.0 | 1.87 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.04175 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056852 -376.2698 -376.2698 113.02291 -578.99768 -234.01968 1152.0861 -376.2698 0 1056900 -376.43685 -376.43685 -115.6825 -67.980336 -38.171876 -240.89528 -376.43685 0 1057000 -376.44003 -376.44003 10.966086 12.601296 25.698635 -5.4016736 -376.44003 0 1057100 -376.44021 -376.44021 2.3807931 3.9534279 -0.91042618 4.0993776 -376.44021 0 1057200 -376.44021 -376.44021 -0.44283088 -0.374645 -0.81829299 -0.13555464 -376.44021 0 1057300 -376.44021 -376.44021 0.006562808 0.026657296 0.0073063407 -0.014275213 -376.44021 0 1057400 -376.44021 -376.44021 3.0462784e-06 -8.8947459e-06 3.1042734e-06 1.4929308e-05 -376.44021 0 1057500 -376.44021 -376.44021 3.0078553e-06 2.0937965e-06 3.5583403e-06 3.371429e-06 -376.44021 0 1057600 -376.44021 -376.44021 6.7180758e-08 3.8514515e-08 8.5329386e-08 7.7698374e-08 -376.44021 0 1057664 -376.44021 -376.44021 -1.0550084e-09 1.2347134e-09 -3.5855556e-09 -8.1418316e-10 -376.44021 0 Loop time of 0.943671 on 1 procs for 812 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 = -376.269798461 -376.44021131 -376.44021131 Force two-norm initial, final = 2.21089 5.3811e-12 Force max component initial, final = 1.48808 4.63477e-12 Final line search alpha, max atom move = 1 4.63477e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85736 | 0.85736 | 0.85736 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0211 | 0.0211 | 0.0211 | 0.0 | 2.24 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.10 Other | | 0.06415 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057664 -376.34632 -376.34632 -27.831886 -1228.1389 -328.79468 1473.4379 -376.34632 0 1057700 -376.47946 -376.47946 249.75386 286.58664 42.805803 419.86914 -376.47946 0 1057800 -376.4847 -376.4847 7.3303936 -16.525447 15.239048 23.27758 -376.4847 0 1057900 -376.48479 -376.48479 -0.97366845 -2.3703769 0.42220922 -0.97283771 -376.48479 0 1058000 -376.48479 -376.48479 2.1893324 1.7586708 2.3693713 2.439955 -376.48479 0 1058100 -376.48479 -376.48479 0.52923778 1.0525366 0.53370753 0.0014692571 -376.48479 0 1058200 -376.48479 -376.48479 0.34951715 0.23996531 0.29743835 0.5111478 -376.48479 0 1058300 -376.48479 -376.48479 0.017892738 0.07527049 -0.029416897 0.0078246207 -376.48479 0 1058400 -376.48479 -376.48479 0.010847679 0.034423109 -0.011584184 0.009704113 -376.48479 0 1058443 -376.48479 -376.48479 0.014132945 0.0035761628 0.020220326 0.018602348 -376.48479 0 Loop time of 0.886192 on 1 procs for 779 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 = -376.346316223 -376.484792567 -376.484792567 Force two-norm initial, final = 2.7543 3.58222e-05 Force max component initial, final = 1.9035 2.6141e-05 Final line search alpha, max atom move = 1 2.6141e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80733 | 0.80733 | 0.80733 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016544 | 0.016544 | 0.016544 | 0.0 | 1.87 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.10 Other | | 0.06127 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17700 ave 17700 max 17700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17700 Ave neighs/atom = 152.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058443 -376.41502 -376.41502 134.73447 -1089.6952 -5.4716437 1499.3703 -376.41502 0 1058500 -376.51307 -376.51307 -82.347327 26.986594 -369.46326 95.434688 -376.51307 0 1058600 -376.51818 -376.51818 -6.1652188 9.7358488 6.3851946 -34.6167 -376.51818 0 1058700 -376.51843 -376.51843 -1.2967892 -1.7399332 -3.303443 1.1530087 -376.51843 0 1058800 -376.51843 -376.51843 0.079240139 0.028048669 0.10523044 0.10444131 -376.51843 0 1058900 -376.51843 -376.51843 0.010178302 0.012078332 0.010921862 0.0075347122 -376.51843 0 1058988 -376.51843 -376.51843 0.019773511 0.012957805 0.032272561 0.014090167 -376.51843 0 Loop time of 0.638062 on 1 procs for 545 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 = -376.415021725 -376.518431682 -376.518431682 Force two-norm initial, final = 2.54194 4.88836e-05 Force max component initial, final = 1.93759 4.16361e-05 Final line search alpha, max atom move = 1 4.16361e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58076 | 0.58076 | 0.58076 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012022 | 0.012022 | 0.012022 | 0.0 | 1.88 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.10 Other | | 0.04454 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058988 -376.50004 -376.50004 -25.718009 -969.38588 77.190883 815.04097 -376.50004 0 1059000 -376.54452 -376.54452 -175.35407 107.7448 -162.895 -470.912 -376.54452 0 1059100 -376.55757 -376.55757 -74.531299 -69.705843 -18.814047 -135.07401 -376.55757 0 1059200 -376.55783 -376.55783 -6.9795794 -8.0446842 -3.8565775 -9.0374765 -376.55783 0 1059300 -376.55784 -376.55784 0.10073754 1.0508851 0.034861765 -0.78353423 -376.55784 0 1059400 -376.55784 -376.55784 0.012409053 0.016737697 0.0098557561 0.010633707 -376.55784 0 1059484 -376.55784 -376.55784 4.2926056e-05 0.00018114312 -3.9631706e-05 -1.2733248e-05 -376.55784 0 Loop time of 0.567126 on 1 procs for 496 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 = -376.500040435 -376.557836747 -376.557836747 Force two-norm initial, final = 1.82561 6.29784e-07 Force max component initial, final = 1.2511 2.34204e-07 Final line search alpha, max atom move = 1 2.34204e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51634 | 0.51634 | 0.51634 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010723 | 0.010723 | 0.010723 | 0.0 | 1.89 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.10 Other | | 0.03941 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059484 -376.57445 -376.57445 -257.90701 -779.83319 -52.013406 58.125558 -376.57445 0 1059500 -376.60872 -376.60872 -117.76123 325.24837 -275.37924 -403.15282 -376.60872 0 1059600 -376.61468 -376.61468 58.914047 55.114658 52.069909 69.557575 -376.61468 0 1059700 -376.61483 -376.61483 1.9394974 1.7422517 1.2309831 2.8452573 -376.61483 0 1059800 -376.61484 -376.61484 0.6769797 0.98265507 1.1907034 -0.14241941 -376.61484 0 1059900 -376.61484 -376.61484 -0.34329197 -0.34641607 -0.34912246 -0.33433738 -376.61484 0 1060000 -376.61484 -376.61484 -0.24674063 -0.18863836 -0.2414829 -0.31010064 -376.61484 0 1060100 -376.61484 -376.61484 -0.055835041 0.025279923 -0.099421527 -0.093363519 -376.61484 0 1060200 -376.61484 -376.61484 0.094532449 0.1164714 0.089405255 0.077720693 -376.61484 0 1060300 -376.61484 -376.61484 0.0010467318 0.00088050112 0.0012414127 0.0010182816 -376.61484 0 1060400 -376.61484 -376.61484 3.1362771e-06 6.350197e-06 -5.4475115e-07 3.6033855e-06 -376.61484 0 1060500 -376.61484 -376.61484 3.1893439e-10 -2.1989792e-08 8.9534738e-09 1.3993122e-08 -376.61484 0 1060600 -376.61484 -376.61484 1.3287116e-09 1.3021572e-09 -1.1639887e-09 3.8479662e-09 -376.61484 0 1060645 -376.61484 -376.61484 7.1496301e-09 6.0684474e-09 5.139946e-09 1.0240497e-08 -376.61484 0 Loop time of 1.35368 on 1 procs for 1161 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.574446305 -376.61483676 -376.61483676 Force two-norm initial, final = 1.30198 1.6856e-11 Force max component initial, final = 1.00541 1.31794e-11 Final line search alpha, max atom move = 1 1.31794e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2336 | 1.2336 | 1.2336 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025377 | 0.025377 | 0.025377 | 0.0 | 1.87 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 0.11 Other | | 0.09301 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060645 -376.68192 -376.68192 345.37449 1206.5098 67.588917 -237.97528 -376.68192 0 1060700 -376.71573 -376.71573 13.177831 -29.929708 48.013336 21.449863 -376.71573 0 1060800 -376.71606 -376.71606 2.3810948 1.0474878 2.6468399 3.4489567 -376.71606 0 1060900 -376.71606 -376.71606 0.013975026 -0.077479083 0.013117025 0.10628714 -376.71606 0 1061000 -376.71606 -376.71606 0.0095140946 -0.067562368 0.039812897 0.056291755 -376.71606 0 1061100 -376.71606 -376.71606 -4.8957647e-05 8.7121736e-06 2.9243697e-05 -0.00018482881 -376.71606 0 1061200 -376.71606 -376.71606 6.7048574e-07 6.0145221e-07 9.5884502e-07 4.5115998e-07 -376.71606 0 1061300 -376.71606 -376.71606 2.2004362e-09 -1.2269134e-10 -6.0299321e-10 7.3269933e-09 -376.71606 0 1061327 -376.71606 -376.71606 -1.9659838e-09 -1.2870447e-09 -4.1709561e-09 -4.3995046e-10 -376.71606 0 Loop time of 0.790359 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.681917526 -376.71605695 -376.71605695 Force two-norm initial, final = 1.77696 7.78185e-12 Force max component initial, final = 1.55387 5.3769e-12 Final line search alpha, max atom move = 1 5.3769e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71562 | 0.71562 | 0.71562 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 1.89 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.10 Other | | 0.05889 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061327 -376.75793 -376.75793 -415.33048 494.58864 -171.94485 -1568.6352 -376.75793 0 1061400 -376.80763 -376.80763 9.6713355 9.5631456 3.2525521 16.198309 -376.80763 0 1061500 -376.808 -376.808 -3.4879152 -9.9148134 -8.774093 8.2251608 -376.808 0 1061600 -376.808 -376.808 1.8153866 -0.14656992 3.1420364 2.4506932 -376.808 0 1061700 -376.808 -376.808 -0.042232133 -0.074910386 0.052949666 -0.10473568 -376.808 0 1061800 -376.808 -376.808 -0.0052405242 -0.0089560442 -0.0062228792 -0.00054264921 -376.808 0 1061900 -376.808 -376.808 -7.1211794e-05 -7.0515933e-05 -0.00010908247 -3.4036982e-05 -376.808 0 1061931 -376.808 -376.808 7.8525393e-06 7.8978551e-06 2.0101449e-05 -4.4416864e-06 -376.808 0 Loop time of 0.692974 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.757927882 -376.808002952 -376.808002952 Force two-norm initial, final = 2.26672 2.89661e-08 Force max component initial, final = 2.0212 2.5869e-08 Final line search alpha, max atom move = 1 2.5869e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62808 | 0.62808 | 0.62808 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014381 | 0.014381 | 0.014381 | 0.0 | 2.08 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.10 Other | | 0.04969 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17794 ave 17794 max 17794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17794 Ave neighs/atom = 153.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061931 -376.72067 -376.72067 205.5139 2096.5582 75.120046 -1555.1366 -376.72067 0 1062000 -376.85892 -376.85892 131.51916 78.963196 161.40611 154.18818 -376.85892 0 1062100 -376.87146 -376.87146 -148.44814 -232.37695 -121.01694 -91.950513 -376.87146 0 1062200 -376.87287 -376.87287 -13.392975 1.3903675 -23.641005 -17.928286 -376.87287 0 1062300 -376.87289 -376.87289 0.038828701 0.1272773 -0.15499273 0.14420154 -376.87289 0 1062400 -376.87289 -376.87289 0.06691381 0.10265116 0.065453487 0.032636783 -376.87289 0 1062472 -376.87289 -376.87289 0.00140689 0.0014916 0.0015939056 0.0011351643 -376.87289 0 Loop time of 0.656522 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.720666179 -376.872894159 -376.872894159 Force two-norm initial, final = 3.47044 3.76624e-06 Force max component initial, final = 2.6982 2.04687e-06 Final line search alpha, max atom move = 1 2.04687e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55613 | 0.55613 | 0.55613 | 0.0 | 84.71 Neigh | 0.04379 | 0.04379 | 0.04379 | 0.0 | 6.67 Comm | 0.013685 | 0.013685 | 0.013685 | 0.0 | 2.08 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.04219 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 80 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062472 -376.66214 -376.66214 682.58202 2889.7576 231.55801 -1073.5696 -376.66214 0 1062500 -376.86561 -376.86561 -166.4788 -330.38405 1.1261756 -170.17852 -376.86561 0 1062600 -376.88443 -376.88443 -13.740883 -17.814995 5.9663521 -29.374006 -376.88443 0 1062700 -376.88745 -376.88745 11.559996 -1.2632131 29.747922 6.1952806 -376.88745 0 1062800 -376.88749 -376.88749 0.85529904 -0.064912851 2.9034859 -0.27267597 -376.88749 0 1062900 -376.88749 -376.88749 0.02391076 0.024242536 0.046346038 0.0011437053 -376.88749 0 1063000 -376.88749 -376.88749 -0.00025966757 -0.0011363218 0.0012464014 -0.00088908236 -376.88749 0 1063002 -376.88749 -376.88749 0.011043736 0.010684258 0.0090592181 0.013387731 -376.88749 0 Loop time of 0.633467 on 1 procs for 530 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 = -376.662141195 -376.887488897 -376.887488897 Force two-norm initial, final = 4.13896 2.51259e-05 Force max component initial, final = 3.714 1.7333e-05 Final line search alpha, max atom move = 1 1.7333e-05 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55016 | 0.55016 | 0.55016 | 0.0 | 86.85 Neigh | 0.027568 | 0.027568 | 0.027568 | 0.0 | 4.35 Comm | 0.013476 | 0.013476 | 0.013476 | 0.0 | 2.13 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.10 Other | | 0.04154 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18048 ave 18048 max 18048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18048 Ave neighs/atom = 155.586 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063002 -376.43736 -376.43736 1105.3108 3053.9412 292.6156 -30.624319 -376.43736 0 1063100 -376.76153 -376.76153 145.73192 69.099641 249.25151 118.8446 -376.76153 0 1063200 -376.80893 -376.80893 15.803832 -20.495229 12.267965 55.638761 -376.80893 0 1063300 -376.81424 -376.81424 -23.140482 8.9714671 -70.815731 -7.5771827 -376.81424 0 1063400 -376.81445 -376.81445 1.1852941 0.64435948 1.6460569 1.265466 -376.81445 0 1063500 -376.81446 -376.81446 0.17180706 -0.11751986 0.30932509 0.32361595 -376.81446 0 1063600 -376.81446 -376.81446 0.0026067379 -0.0028422264 0.0085574382 0.0021050017 -376.81446 0 1063633 -376.81446 -376.81446 -0.00095143519 0.00026333925 -0.0025823881 -0.00053525677 -376.81446 0 Loop time of 0.759469 on 1 procs for 631 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 = -376.437358655 -376.814460823 -376.814460823 Force two-norm initial, final = 4.24669 3.45213e-06 Force max component initial, final = 3.9217 3.32363e-06 Final line search alpha, max atom move = 1 3.32363e-06 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66644 | 0.66644 | 0.66644 | 0.0 | 87.75 Neigh | 0.026944 | 0.026944 | 0.026944 | 0.0 | 3.55 Comm | 0.01464 | 0.01464 | 0.01464 | 0.0 | 1.93 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.10 Other | | 0.05052 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063633 -376.19683 -376.19683 1898.7961 2474.7487 881.01643 2340.6232 -376.19683 0 1063700 -376.53856 -376.53856 25.159869 61.131624 -34.276996 48.624978 -376.53856 0 1063800 -376.55072 -376.55072 -20.030024 -46.997875 -61.542579 48.450384 -376.55072 0 1063900 -376.55136 -376.55136 -4.0091959 -3.0127522 -6.1721322 -2.8427035 -376.55136 0 1064000 -376.55138 -376.55138 -0.57088368 1.1024635 -1.1413799 -1.6737346 -376.55138 0 1064100 -376.55138 -376.55138 -0.12597159 -0.15888156 -0.14115818 -0.077875016 -376.55138 0 1064200 -376.55138 -376.55138 0.00044857418 0.0073721898 0.0077741753 -0.013800643 -376.55138 0 1064300 -376.55138 -376.55138 5.5122049e-05 0.00011385671 -4.2940586e-05 9.4450025e-05 -376.55138 0 1064354 -376.55138 -376.55138 1.1771051e-06 -4.9679284e-05 1.5348342e-05 3.7862257e-05 -376.55138 0 Loop time of 0.856443 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.196828988 -376.551384703 -376.551384703 Force two-norm initial, final = 4.90967 8.33962e-08 Force max component initial, final = 3.18053 6.39875e-08 Final line search alpha, max atom move = 1 6.39875e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78132 | 0.78132 | 0.78132 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016185 | 0.016185 | 0.016185 | 0.0 | 1.89 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.11 Other | | 0.0579 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17964 ave 17964 max 17964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17964 Ave neighs/atom = 154.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064354 -375.89512 -375.89512 1787.9556 1015.869 745.9664 3602.0314 -375.89512 0 1064400 -376.28906 -376.28906 294.53277 84.726946 354.46682 444.40454 -376.28906 0 1064500 -376.33594 -376.33594 -37.545924 8.7807958 -53.778398 -67.640169 -376.33594 0 1064600 -376.33962 -376.33962 33.229384 51.043102 61.342769 -12.697718 -376.33962 0 1064700 -376.33988 -376.33988 21.38189 16.65178 18.176303 29.317588 -376.33988 0 1064800 -376.3399 -376.3399 -0.60550672 -1.0999261 0.027532771 -0.74412679 -376.3399 0 1064900 -376.3399 -376.3399 -0.12952281 -0.18277268 -0.21534678 0.0095510351 -376.3399 0 1065000 -376.3399 -376.3399 -0.15236792 -0.20684687 -0.37831743 0.12806054 -376.3399 0 1065100 -376.3399 -376.3399 -0.0050864586 -0.036547396 -0.010591416 0.031879436 -376.3399 0 1065200 -376.3399 -376.3399 8.098368e-05 0.00034955255 -0.00017573884 6.9137327e-05 -376.3399 0 1065300 -376.3399 -376.3399 1.2672697e-06 9.3598123e-07 3.8301082e-06 -9.6428041e-07 -376.3399 0 1065395 -376.3399 -376.3399 9.1756308e-09 1.6887317e-08 2.7153691e-10 1.0368039e-08 -376.3399 0 Loop time of 1.20448 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.895124828 -376.339901972 -376.339901972 Force two-norm initial, final = 5.35036 3.30873e-11 Force max component initial, final = 4.63963 2.18228e-11 Final line search alpha, max atom move = 1 2.18228e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 91.00 Neigh | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.07 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 1.87 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 0.11 Other | | 0.08345 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17958 ave 17958 max 17958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17958 Ave neighs/atom = 154.81 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065395 -375.87705 -375.87705 1323.8028 27.21357 305.68756 3638.5071 -375.87705 0 1065400 -376.07066 -376.07066 -648.51752 -792.28769 -636.452 -516.81286 -376.07066 0 1065500 -376.17602 -376.17602 -180.99571 -11.558007 -70.711924 -460.71721 -376.17602 0 1065600 -376.20538 -376.20538 -27.140453 -24.675264 -61.069609 4.3235143 -376.20538 0 1065700 -376.20888 -376.20888 11.011824 1.2206135 10.457746 21.357113 -376.20888 0 1065800 -376.20896 -376.20896 -1.2349586 -0.14656626 -1.3750239 -2.1832855 -376.20896 0 1065900 -376.20898 -376.20898 -0.015692526 0.0049205129 -0.31774305 0.26574496 -376.20898 0 1066000 -376.20898 -376.20898 -0.0066334202 -0.0040722338 -0.0078108976 -0.0080171293 -376.20898 0 1066100 -376.20898 -376.20898 -1.211079e-05 -3.7125206e-06 -2.1482375e-05 -1.1137475e-05 -376.20898 0 1066200 -376.20898 -376.20898 1.0182304e-07 3.0148143e-07 -1.0785631e-06 1.0825508e-06 -376.20898 0 1066203 -376.20898 -376.20898 2.0251819e-07 1.7109728e-06 -2.6309411e-07 -8.4032409e-07 -376.20898 0 Loop time of 0.93659 on 1 procs for 808 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 = -375.877049985 -376.20897806 -376.20897806 Force two-norm initial, final = 5.12754 2.53675e-09 Force max component initial, final = 4.69581 2.23485e-09 Final line search alpha, max atom move = 1 2.23485e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8428 | 0.8428 | 0.8428 | 0.0 | 89.99 Neigh | 0.0098326 | 0.0098326 | 0.0098326 | 0.0 | 1.05 Comm | 0.01829 | 0.01829 | 0.01829 | 0.0 | 1.95 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.10 Other | | 0.06456 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17782 ave 17782 max 17782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17782 Ave neighs/atom = 153.293 Neighbor list builds = 19 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066203 -375.93082 -375.93082 893.80664 -337.05968 76.495635 2941.984 -375.93082 0 1066300 -376.09825 -376.09825 -1.2759196 43.441603 -27.911166 -19.358196 -376.09825 0 1066400 -376.09885 -376.09885 -12.460538 -13.479317 -2.8386728 -21.063625 -376.09885 0 1066500 -376.0989 -376.0989 -3.9170121 -4.8894909 4.2030077 -11.064553 -376.0989 0 1066600 -376.09891 -376.09891 -0.0017598799 -0.026530946 0.034544058 -0.013292752 -376.09891 0 1066700 -376.09891 -376.09891 -0.00070056088 -0.0045184064 0.0013653408 0.0010513829 -376.09891 0 1066800 -376.09891 -376.09891 7.5570315e-06 0.00038424503 -0.00022636554 -0.0001352084 -376.09891 0 1066900 -376.09891 -376.09891 -2.1175924e-06 -6.6801238e-06 1.498701e-05 -1.4659663e-05 -376.09891 0 1066951 -376.09891 -376.09891 8.9837281e-08 7.3026138e-08 1.9746768e-08 1.7673894e-07 -376.09891 0 Loop time of 0.872159 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.930818896 -376.09890818 -376.09890818 Force two-norm initial, final = 4.16021 4.90849e-10 Force max component initial, final = 3.81555 2.28802e-10 Final line search alpha, max atom move = 1 2.28802e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79512 | 0.79512 | 0.79512 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01622 | 0.01622 | 0.01622 | 0.0 | 1.86 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.10 Other | | 0.05979 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17588 ave 17588 max 17588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17588 Ave neighs/atom = 151.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066951 -375.86112 -375.86112 797.25942 -303.22779 196.5434 2498.4627 -375.86112 0 1067000 -375.98785 -375.98785 -10.34838 85.149758 -48.058611 -68.136287 -375.98785 0 1067100 -375.98886 -375.98886 4.7298055 3.1776355 1.8684615 9.1433194 -375.98886 0 1067200 -375.98907 -375.98907 -0.36561784 -1.1094945 0.64444756 -0.63180656 -375.98907 0 1067300 -375.98907 -375.98907 0.013669977 -0.3765167 0.32407437 0.093452259 -375.98907 0 1067400 -375.98907 -375.98907 -0.0070628781 -0.0055985013 -0.0081505583 -0.0074395748 -375.98907 0 1067431 -375.98907 -375.98907 -0.00058008326 -0.0010950052 -0.00082310263 0.00017785805 -375.98907 0 Loop time of 0.554854 on 1 procs for 480 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 = -375.861120392 -375.989069867 -375.989069867 Force two-norm initial, final = 3.58123 1.85079e-06 Force max component initial, final = 3.24552 1.42492e-06 Final line search alpha, max atom move = 1 1.42492e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49665 | 0.49665 | 0.49665 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013835 | 0.013835 | 0.013835 | 0.0 | 2.49 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.10 Other | | 0.04371 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 151.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067431 -375.77454 -375.77454 718.83413 127.44346 226.28546 1802.7735 -375.77454 0 1067500 -375.86319 -375.86319 -3.1430928 1.9051109 -22.436995 11.102606 -375.86319 0 1067600 -375.86343 -375.86343 -0.38389727 2.9439303 -2.63435 -1.4612721 -375.86343 0 1067700 -375.86343 -375.86343 -0.40931037 -1.1663545 0.011754035 -0.073330607 -375.86343 0 1067800 -375.86343 -375.86343 0.0019293278 -0.00017944595 0.003683589 0.0022838405 -375.86343 0 1067836 -375.86343 -375.86343 0.01922754 0.010413958 0.013030756 0.034237906 -375.86343 0 Loop time of 0.454537 on 1 procs for 405 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 = -375.774537844 -375.863433307 -375.863433307 Force two-norm initial, final = 2.65315 5.0442e-05 Force max component initial, final = 2.34431 4.45543e-05 Final line search alpha, max atom move = 1 4.45543e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41494 | 0.41494 | 0.41494 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083251 | 0.0083251 | 0.0083251 | 0.0 | 1.83 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.10 Other | | 0.03072 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17558 ave 17558 max 17558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17558 Ave neighs/atom = 151.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067836 -375.60278 -375.60278 457.46585 359.80308 -9.1760323 1021.7705 -375.60278 0 1067900 -375.67628 -375.67628 -5.3395568 -19.70532 -0.46415684 4.1508059 -375.67628 0 1068000 -375.67656 -375.67656 0.68089176 -3.0251793 5.9360114 -0.86815681 -375.67656 0 1068100 -375.67657 -375.67657 -1.6260184 -4.2418685 -0.61823421 -0.017952374 -375.67657 0 1068200 -375.67657 -375.67657 -0.073566189 -0.39676076 -0.17147377 0.34753597 -375.67657 0 1068300 -375.67657 -375.67657 0.017363674 0.0010346891 0.017528074 0.03352826 -375.67657 0 1068400 -375.67657 -375.67657 0.00047516071 -0.010228737 0.0020674563 0.0095867631 -375.67657 0 1068500 -375.67657 -375.67657 0.00012947461 -0.00076596177 -0.00055047041 0.001704856 -375.67657 0 1068512 -375.67657 -375.67657 0.0002991745 -4.7525734e-05 0.00043871353 0.00050633569 -375.67657 0 Loop time of 0.755759 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.602782587 -375.676573943 -375.676573943 Force two-norm initial, final = 1.68802 9.82558e-07 Force max component initial, final = 1.33023 6.5982e-07 Final line search alpha, max atom move = 1 6.5982e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68762 | 0.68762 | 0.68762 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014699 | 0.014699 | 0.014699 | 0.0 | 1.94 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.05254 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068512 -375.32828 -375.32828 336.61252 825.42923 -8.5944616 193.0028 -375.32828 0 1068600 -375.44626 -375.44626 33.546378 38.318876 21.587259 40.732999 -375.44626 0 1068700 -375.44654 -375.44654 -6.3731516 -7.651118 -8.9655155 -2.5028212 -375.44654 0 1068800 -375.44661 -375.44661 0.4679367 0.51346461 0.55626466 0.33408083 -375.44661 0 1068900 -375.44661 -375.44661 -0.10883038 -0.072402907 -0.15957514 -0.094513098 -375.44661 0 1069000 -375.44661 -375.44661 -0.065468794 -0.036342751 -0.097577311 -0.06248632 -375.44661 0 1069100 -375.44661 -375.44661 -0.0070296756 -0.00092327071 -0.012251697 -0.0079140589 -375.44661 0 1069200 -375.44661 -375.44661 -0.00054002791 0.00093924184 -0.00041386031 -0.0021454653 -375.44661 0 1069300 -375.44661 -375.44661 -9.1368792e-07 -6.1769847e-07 -1.200543e-06 -9.228223e-07 -375.44661 0 1069378 -375.44661 -375.44661 4.5750386e-09 2.4858404e-09 1.0495832e-08 7.4344323e-10 -375.44661 0 Loop time of 0.978792 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.328281853 -375.446612273 -375.446612273 Force two-norm initial, final = 1.41137 1.86115e-11 Force max component initial, final = 1.07571 1.36761e-11 Final line search alpha, max atom move = 1 1.36761e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88924 | 0.88924 | 0.88924 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018721 | 0.018721 | 0.018721 | 0.0 | 1.91 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.10 Other | | 0.06967 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 151.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069378 -375.14561 -375.14561 472.01566 1257.598 188.8684 -30.419453 -375.14561 0 1069400 -375.30924 -375.30924 31.203147 -150.26995 211.6857 32.193685 -375.30924 0 1069500 -375.31914 -375.31914 13.44268 19.431381 13.378206 7.5184521 -375.31914 0 1069600 -375.31928 -375.31928 -1.9298938 -5.4242486 -1.6751168 1.3096838 -375.31928 0 1069700 -375.31928 -375.31928 -3.7695089 -3.8074874 -2.4783958 -5.0226434 -375.31928 0 1069800 -375.31929 -375.31929 -0.12644474 -0.52185124 0.41643415 -0.27391712 -375.31929 0 1069900 -375.31929 -375.31929 0.090308817 0.16480586 0.18532656 -0.079205966 -375.31929 0 1070000 -375.31929 -375.31929 0.018162595 -0.036700208 0.036976327 0.054211667 -375.31929 0 1070100 -375.31929 -375.31929 0.0022865208 1.0187937e-05 0.011524482 -0.0046751079 -375.31929 0 1070200 -375.31929 -375.31929 7.3197088e-08 1.6978609e-06 4.505791e-06 -5.9840606e-06 -375.31929 0 1070300 -375.31929 -375.31929 3.1222618e-07 1.2713592e-07 4.3651105e-07 3.7303156e-07 -375.31929 0 1070361 -375.31929 -375.31929 -9.7786233e-09 -1.1781303e-08 -1.6248843e-08 -1.3057232e-09 -375.31929 0 Loop time of 1.12882 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.145611873 -375.319285182 -375.319285182 Force two-norm initial, final = 2.00025 2.64082e-11 Force max component initial, final = 1.63878 2.11742e-11 Final line search alpha, max atom move = 1 2.11742e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0266 | 1.0266 | 1.0266 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021491 | 0.021491 | 0.021491 | 0.0 | 1.90 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.10 Other | | 0.07941 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17576 ave 17576 max 17576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17576 Ave neighs/atom = 151.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070361 -375.12632 -375.12632 -124.43488 643.2406 -14.152557 -1002.3927 -375.12632 0 1070400 -375.25571 -375.25571 222.63675 52.347897 220.2389 395.32346 -375.25571 0 1070500 -375.25914 -375.25914 -1.509325 -11.759671 21.673309 -14.441613 -375.25914 0 1070600 -375.25931 -375.25931 -11.246733 -6.3694425 -10.051989 -17.318769 -375.25931 0 1070700 -375.25934 -375.25934 -0.26411166 -0.77971666 -0.94013584 0.92751752 -375.25934 0 1070800 -375.25934 -375.25934 0.01858992 -0.06604031 0.020645374 0.10116469 -375.25934 0 1070900 -375.25934 -375.25934 0.083651267 0.066240025 0.21282896 -0.028115178 -375.25934 0 1071000 -375.25934 -375.25934 0.0055451151 -0.00070622456 -0.0059180342 0.023259604 -375.25934 0 1071100 -375.25934 -375.25934 -6.1579052e-06 0.00050402006 -0.00043117288 -9.1320899e-05 -375.25934 0 1071200 -375.25934 -375.25934 -2.8890919e-07 2.403129e-07 8.9474128e-07 -2.0017817e-06 -375.25934 0 1071300 -375.25934 -375.25934 -3.8355727e-09 2.4577183e-08 -1.1242123e-08 -2.4841778e-08 -375.25934 0 1071301 -375.25934 -375.25934 1.490868e-08 1.3046365e-08 2.0734297e-08 1.0945379e-08 -375.25934 0 Loop time of 1.08421 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.126315357 -375.259342644 -375.259342644 Force two-norm initial, final = 1.99066 3.94054e-11 Force max component initial, final = 1.30659 2.69815e-11 Final line search alpha, max atom move = 1 2.69815e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98476 | 0.98476 | 0.98476 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024204 | 0.024204 | 0.024204 | 0.0 | 2.23 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.10 Other | | 0.07393 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17584 ave 17584 max 17584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17584 Ave neighs/atom = 151.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071301 -375.16169 -375.16169 -49.76473 1144.8809 98.695795 -1392.8709 -375.16169 0 1071400 -375.30916 -375.30916 -12.66516 -28.572905 -0.34624348 -9.0763307 -375.30916 0 1071500 -375.30948 -375.30948 1.0491708 1.3254525 2.1599284 -0.33786852 -375.30948 0 1071600 -375.30948 -375.30948 -0.0010404703 -0.014974007 0.020807287 -0.0089546915 -375.30948 0 1071700 -375.30948 -375.30948 0.00091937601 0.0044853759 -0.0015420581 -0.00018518973 -375.30948 0 1071742 -375.30948 -375.30948 -0.00015157584 -0.00016396545 -0.00014390764 -0.00014685442 -375.30948 0 Loop time of 0.512879 on 1 procs for 441 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 = -375.161686119 -375.309478434 -375.309478434 Force two-norm initial, final = 2.75547 7.49252e-07 Force max component initial, final = 1.81311 2.12719e-07 Final line search alpha, max atom move = 1 2.12719e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46645 | 0.46645 | 0.46645 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098243 | 0.0098243 | 0.0098243 | 0.0 | 1.92 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.10 Other | | 0.03599 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17598 ave 17598 max 17598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17598 Ave neighs/atom = 151.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071742 -375.27437 -375.27437 -610.40966 319.29623 131.77644 -2282.3016 -375.27437 0 1071800 -375.434 -375.434 -164.77576 -429.67434 -13.572962 -51.079963 -375.434 0 1071900 -375.44157 -375.44157 34.862108 12.983439 6.6740673 84.928819 -375.44157 0 1072000 -375.44222 -375.44222 4.2234018 34.116629 -21.96067 0.51424628 -375.44222 0 1072100 -375.44234 -375.44234 0.22430565 0.54802974 -2.0884619 2.2133491 -375.44234 0 1072200 -375.44234 -375.44234 -0.023652134 -0.015206897 -0.03937703 -0.016372475 -375.44234 0 1072300 -375.44234 -375.44234 -0.0007992407 0.0003835837 -0.003270701 0.00048939515 -375.44234 0 1072391 -375.44234 -375.44234 0.00017303231 0.00015098465 0.00018700923 0.00018110305 -375.44234 0 Loop time of 0.801648 on 1 procs for 649 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 = -375.274365255 -375.442343122 -375.442343122 Force two-norm initial, final = 3.38152 4.66995e-07 Force max component initial, final = 2.96671 2.42002e-07 Final line search alpha, max atom move = 1 2.42002e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6939 | 0.6939 | 0.6939 | 0.0 | 86.56 Neigh | 0.038642 | 0.038642 | 0.038642 | 0.0 | 4.82 Comm | 0.016066 | 0.016066 | 0.016066 | 0.0 | 2.00 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.10 Other | | 0.05216 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17472 ave 17472 max 17472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17472 Ave neighs/atom = 150.621 Neighbor list builds = 76 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072391 -375.39337 -375.39337 -488.64545 447.06325 28.923908 -1941.9235 -375.39337 0 1072400 -375.54852 -375.54852 -340.42277 -1053.4415 1875.9086 -1843.7354 -375.54852 0 1072500 -375.59647 -375.59647 -111.57548 -180.21213 -200.45283 45.938528 -375.59647 0 1072600 -375.5975 -375.5975 4.7123144 11.110973 4.7504652 -1.7244953 -375.5975 0 1072700 -375.59751 -375.59751 -1.1118101 -0.20107648 -1.5863955 -1.5479584 -375.59751 0 1072800 -375.59751 -375.59751 0.0023036549 -0.057303288 -0.036251071 0.10046532 -375.59751 0 1072845 -375.59751 -375.59751 -0.00073907988 -0.0037946736 0.0056894803 -0.0041120464 -375.59751 0 Loop time of 0.535289 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.393367166 -375.597510724 -375.597510724 Force two-norm initial, final = 3.0883 1.07461e-05 Force max component initial, final = 2.51563 7.34872e-06 Final line search alpha, max atom move = 1 7.34872e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48817 | 0.48817 | 0.48817 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010049 | 0.010049 | 0.010049 | 0.0 | 1.88 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.10 Other | | 0.03645 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17672 ave 17672 max 17672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17672 Ave neighs/atom = 152.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072845 -375.56423 -375.56423 34.059426 970.48036 -22.044764 -846.25732 -375.56423 0 1072900 -375.77489 -375.77489 -13.629507 32.800776 21.312534 -95.001832 -375.77489 0 1073000 -375.77763 -375.77763 -7.3441133 -22.091582 -0.91748392 0.97672651 -375.77763 0 1073100 -375.77774 -375.77774 -6.6268758 -5.8300672 -4.490071 -9.5604892 -375.77774 0 1073200 -375.77774 -375.77774 0.005029148 0.046946962 -0.005814411 -0.026045106 -375.77774 0 1073300 -375.77774 -375.77774 0.00055363753 0.0016551137 -0.0012951924 0.0013009913 -375.77774 0 1073400 -375.77774 -375.77774 2.7544328e-05 7.2236369e-07 3.3954969e-05 4.795565e-05 -375.77774 0 1073413 -375.77774 -375.77774 -8.7543148e-07 -1.4462474e-05 6.7611889e-06 5.074991e-06 -375.77774 0 Loop time of 0.646354 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.564228586 -375.777741388 -375.777741388 Force two-norm initial, final = 2.43523 2.33251e-08 Force max component initial, final = 1.2547 1.8684e-08 Final line search alpha, max atom move = 1 1.8684e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58766 | 0.58766 | 0.58766 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013041 | 0.013041 | 0.013041 | 0.0 | 2.02 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.10 Other | | 0.04489 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073413 -375.7206 -375.7206 -75.868612 613.29106 -278.19498 -562.70192 -375.7206 0 1073500 -375.95353 -375.95353 -56.497338 -80.67302 -39.59543 -49.223563 -375.95353 0 1073600 -375.9561 -375.9561 -26.134213 -7.4641192 -113.57892 42.640398 -375.9561 0 1073700 -375.95648 -375.95648 10.332747 23.024761 1.1210718 6.8524068 -375.95648 0 1073800 -375.9565 -375.9565 -1.5879686 -5.9015608 -1.5166182 2.6542733 -375.9565 0 1073900 -375.9565 -375.9565 0.19222267 -0.27728045 0.81564365 0.038304824 -375.9565 0 1074000 -375.9565 -375.9565 0.014134916 -0.028593946 0.060213096 0.010785598 -375.9565 0 1074100 -375.9565 -375.9565 0.011486002 -0.0074961533 0.050653267 -0.0086991089 -375.9565 0 1074156 -375.9565 -375.9565 0.00012658717 0.00039124093 -0.00093262375 0.00092114431 -375.9565 0 Loop time of 0.865789 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.720600561 -375.95650244 -375.95650244 Force two-norm initial, final = 2.14595 3.06644e-06 Force max component initial, final = 0.792558 1.2053e-06 Final line search alpha, max atom move = 1 1.2053e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78998 | 0.78998 | 0.78998 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016079 | 0.016079 | 0.016079 | 0.0 | 1.86 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.10 Other | | 0.05872 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074156 -375.9392 -375.9392 -2.2457901 -97.725992 -304.53758 395.5262 -375.9392 0 1074200 -376.15372 -376.15372 -56.189794 -63.302219 -80.123942 -25.143222 -376.15372 0 1074300 -376.16125 -376.16125 3.3286518 15.8847 12.713966 -18.612711 -376.16125 0 1074400 -376.1617 -376.1617 -4.3221438 -17.727402 3.6520616 1.1089085 -376.1617 0 1074500 -376.16171 -376.16171 0.054334898 0.2492249 -0.39330912 0.30708891 -376.16171 0 1074600 -376.16171 -376.16171 -0.72072691 -0.77044612 -0.6395621 -0.75217252 -376.16171 0 1074700 -376.16171 -376.16171 -0.10719584 -0.12212758 -0.11417636 -0.085283584 -376.16171 0 1074800 -376.16171 -376.16171 0.033306435 0.093051977 -0.054809646 0.061676974 -376.16171 0 1074900 -376.16171 -376.16171 0.0044018563 0.0021526001 0.0094389688 0.001614 -376.16171 0 1075000 -376.16171 -376.16171 -2.5217377e-05 -4.3118957e-05 -2.2445858e-05 -1.0087317e-05 -376.16171 0 1075088 -376.16171 -376.16171 3.928704e-09 9.4764039e-09 2.1258542e-09 1.8385395e-10 -376.16171 0 Loop time of 1.08977 on 1 procs for 932 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 = -375.939204592 -376.161713504 -376.161713504 Force two-norm initial, final = 1.88885 4.18345e-11 Force max component initial, final = 0.561107 1.76227e-11 Final line search alpha, max atom move = 1 1.76227e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97752 | 0.97752 | 0.97752 | 0.0 | 89.70 Neigh | 0.01586 | 0.01586 | 0.01586 | 0.0 | 1.46 Comm | 0.02098 | 0.02098 | 0.02098 | 0.0 | 1.93 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.10 Other | | 0.07416 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17592 ave 17592 max 17592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17592 Ave neighs/atom = 151.655 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075088 -376.14851 -376.14851 -176.20785 -884.75119 -319.31491 675.44254 -376.14851 0 1075100 -376.32135 -376.32135 700.40326 839.60489 984.61675 276.98813 -376.32135 0 1075200 -376.35047 -376.35047 -20.628577 -66.607907 11.423989 -6.7018114 -376.35047 0 1075300 -376.35106 -376.35106 -4.4453632 -10.191085 3.4521545 -6.5971589 -376.35106 0 1075400 -376.35106 -376.35106 -0.078885742 -0.18055083 -0.15759872 0.10149232 -376.35106 0 1075500 -376.35106 -376.35106 -0.0011904942 -0.00092376051 -0.0013075488 -0.0013401732 -376.35106 0 1075600 -376.35106 -376.35106 2.8919499e-05 -0.00028229597 0.00023760292 0.00013145154 -376.35106 0 1075700 -376.35106 -376.35106 -4.8213479e-08 -1.1437293e-08 -1.0317845e-07 -3.0024697e-08 -376.35106 0 1075800 -376.35106 -376.35106 -1.0398269e-09 -1.3933251e-10 7.3741959e-10 -3.7175677e-09 -376.35106 0 1075818 -376.35106 -376.35106 2.6016184e-09 2.502409e-09 5.3223868e-09 -1.9940713e-11 -376.35106 0 Loop time of 0.853018 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.148512888 -376.351064694 -376.351064694 Force two-norm initial, final = 2.17972 7.94768e-12 Force max component initial, final = 1.14333 6.87812e-12 Final line search alpha, max atom move = 1 6.87812e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77805 | 0.77805 | 0.77805 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015819 | 0.015819 | 0.015819 | 0.0 | 1.85 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.10 Other | | 0.05812 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075818 -376.31011 -376.31011 92.241184 -741.08407 -261.4796 1279.2872 -376.31011 0 1075900 -376.46462 -376.46462 -9.5657692 8.8778902 -12.470303 -25.104895 -376.46462 0 1076000 -376.465 -376.465 5.0801652 -3.9215788 12.788795 6.3732795 -376.465 0 1076100 -376.46501 -376.46501 0.7845076 -0.020718687 0.78908 1.5851615 -376.46501 0 1076200 -376.46501 -376.46501 -0.26027167 -0.061383365 -2.1859984 1.4665667 -376.46501 0 1076300 -376.46501 -376.46501 -0.0052434283 0.12041691 -0.10675847 -0.029388722 -376.46501 0 1076400 -376.46501 -376.46501 -0.01018181 -0.02276077 -0.0010456494 -0.0067390114 -376.46501 0 1076500 -376.46501 -376.46501 -0.00084302171 0.00096771351 -0.0019075967 -0.0015891819 -376.46501 0 1076514 -376.46501 -376.46501 -0.00054821717 4.7958082e-05 -0.00029648817 -0.0013961214 -376.46501 0 Loop time of 0.808717 on 1 procs for 696 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.310109297 -376.465009543 -376.465009543 Force two-norm initial, final = 2.34922 2.01934e-06 Force max component initial, final = 1.65244 1.79951e-06 Final line search alpha, max atom move = 1 1.79951e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7373 | 0.7373 | 0.7373 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015183 | 0.015183 | 0.015183 | 0.0 | 1.88 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.10 Other | | 0.05531 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076514 -376.36566 -376.36566 6.911583 -1253.7079 -269.37274 1543.8154 -376.36566 0 1076600 -376.49056 -376.49056 -9.6900115 -15.33372 0.78821085 -14.524526 -376.49056 0 1076700 -376.49135 -376.49135 -0.6291567 -1.2007947 0.36488422 -1.0515596 -376.49135 0 1076800 -376.49138 -376.49138 -0.14527026 -0.078032742 -0.40845418 0.05067615 -376.49138 0 1076900 -376.49138 -376.49138 0.26550031 0.31968533 0.31016402 0.16665157 -376.49138 0 1077000 -376.49138 -376.49138 -0.0050748916 -0.0041906976 -0.0038700351 -0.0071639422 -376.49138 0 1077100 -376.49138 -376.49138 1.149417e-05 1.0573447e-05 1.2370775e-05 1.1538289e-05 -376.49138 0 1077200 -376.49138 -376.49138 -1.1465374e-09 1.6442482e-08 -9.3978775e-08 7.4096681e-08 -376.49138 0 1077299 -376.49138 -376.49138 -8.5471624e-09 -5.9345034e-09 -1.5752926e-08 -3.9540578e-09 -376.49138 0 Loop time of 0.908475 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.365658282 -376.491380247 -376.491380247 Force two-norm initial, final = 2.79456 2.23902e-11 Force max component initial, final = 1.99464 2.03509e-11 Final line search alpha, max atom move = 1 2.03509e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82698 | 0.82698 | 0.82698 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016945 | 0.016945 | 0.016945 | 0.0 | 1.87 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.10 Other | | 0.06351 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077299 -376.44673 -376.44673 176.61677 -1009.0991 95.628399 1443.3211 -376.44673 0 1077300 -376.45176 -376.45176 -750.12787 -790.258 -636.70551 -823.42009 -376.45176 0 1077400 -376.53281 -376.53281 -59.509753 -82.986534 -120.58023 25.037502 -376.53281 0 1077500 -376.53332 -376.53332 10.163818 32.00668 -7.9388391 6.423612 -376.53332 0 1077600 -376.53335 -376.53335 -1.2253008 -0.40857421 -1.4129501 -1.8543782 -376.53335 0 1077700 -376.53335 -376.53335 -0.0049109522 -0.0132678 -0.011653156 0.010188099 -376.53335 0 1077800 -376.53335 -376.53335 -7.516641e-05 -9.0550165e-05 -0.00010514634 -2.9802726e-05 -376.53335 0 1077843 -376.53335 -376.53335 -6.6633091e-06 1.5052896e-05 1.010966e-05 -4.5152483e-05 -376.53335 0 Loop time of 0.62996 on 1 procs for 544 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 = -376.446731007 -376.533349761 -376.533349761 Force two-norm initial, final = 2.41862 6.6836e-08 Force max component initial, final = 1.86426 5.82063e-08 Final line search alpha, max atom move = 1 5.82063e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57367 | 0.57367 | 0.57367 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011805 | 0.011805 | 0.011805 | 0.0 | 1.87 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.10 Other | | 0.04372 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077843 -376.51891 -376.51891 -136.00611 -974.86483 41.013145 525.83337 -376.51891 0 1077900 -376.56966 -376.56966 -72.618575 21.458673 -160.35113 -78.963268 -376.56966 0 1078000 -376.5702 -376.5702 2.9238287 8.6887313 -0.59998601 0.68274083 -376.5702 0 1078100 -376.57025 -376.57025 0.59501096 -2.2609058 -2.5888298 6.6347684 -376.57025 0 1078200 -376.57025 -376.57025 -2.1206243 -1.600975 -3.1422225 -1.6186754 -376.57025 0 1078300 -376.57025 -376.57025 0.0011469723 -0.0033027905 0.00078769287 0.0059560145 -376.57025 0 1078311 -376.57025 -376.57025 -0.0022754915 0.0035277129 0.0077998671 -0.018154054 -376.57025 0 Loop time of 0.550166 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.518909484 -376.570252146 -376.570252146 Force two-norm initial, final = 1.64521 2.61018e-05 Force max component initial, final = 1.25777 2.33687e-05 Final line search alpha, max atom move = 1 2.33687e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49763 | 0.49763 | 0.49763 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010266 | 0.010266 | 0.010266 | 0.0 | 1.87 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.10 Other | | 0.04162 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078311 -376.60853 -376.60853 -29.333318 -184.71727 -3.801799 100.51912 -376.60853 0 1078400 -376.64293 -376.64293 9.3226717 15.15351 5.3719059 7.4425995 -376.64293 0 1078500 -376.643 -376.643 8.187197 4.5190541 8.8681448 11.174392 -376.643 0 1078600 -376.643 -376.643 1.2894346 1.1757051 1.8337216 0.85887705 -376.643 0 1078700 -376.64301 -376.64301 0.62710452 1.4610406 -0.80976698 1.2300399 -376.64301 0 1078800 -376.64301 -376.64301 0.25774647 0.38910671 -0.20217526 0.58630797 -376.64301 0 1078900 -376.64301 -376.64301 0.369934 0.69467217 0.2686195 0.14651033 -376.64301 0 1079000 -376.64301 -376.64301 0.073281827 0.046298546 0.25704953 -0.083502594 -376.64301 0 1079100 -376.64301 -376.64301 -0.0011461141 -0.0037470842 0.0048750168 -0.004566275 -376.64301 0 1079141 -376.64301 -376.64301 8.5647054e-05 0.00070174279 -0.0002638741 -0.00018092753 -376.64301 0 Loop time of 0.958498 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.608532389 -376.64300609 -376.64300609 Force two-norm initial, final = 0.861586 1.21977e-06 Force max component initial, final = 0.340046 9.04735e-07 Final line search alpha, max atom move = 1 9.04735e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86547 | 0.86547 | 0.86547 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018509 | 0.018509 | 0.018509 | 0.0 | 1.93 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.11 Other | | 0.07332 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079141 -376.71125 -376.71125 99.791175 988.32266 -5.2528528 -683.69628 -376.71125 0 1079200 -376.74732 -376.74732 -5.5154831 1.8910065 -27.161641 8.7241851 -376.74732 0 1079300 -376.74754 -376.74754 -0.048261719 -0.93628903 2.3723346 -1.5808307 -376.74754 0 1079400 -376.74754 -376.74754 0.005179295 0.014598942 -0.029978105 0.030917048 -376.74754 0 1079500 -376.74754 -376.74754 0.002204736 0.0019962838 0.0024786307 0.0021392936 -376.74754 0 1079600 -376.74754 -376.74754 -1.6899873e-07 -2.408819e-07 -2.5665817e-07 -9.4561246e-09 -376.74754 0 1079700 -376.74754 -376.74754 3.6206302e-09 4.0940455e-10 9.1913476e-09 1.2611384e-09 -376.74754 0 1079731 -376.74754 -376.74754 1.1502172e-08 1.412541e-08 1.3705658e-08 6.6754489e-09 -376.74754 0 Loop time of 0.683725 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.711253834 -376.747535792 -376.747535792 Force two-norm initial, final = 1.73712 2.7141e-11 Force max component initial, final = 1.2731 1.8154e-11 Final line search alpha, max atom move = 1 1.8154e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62199 | 0.62199 | 0.62199 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012839 | 0.012839 | 0.012839 | 0.0 | 1.88 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.11 Other | | 0.04804 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17770 ave 17770 max 17770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17770 Ave neighs/atom = 153.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079731 -376.7587 -376.7587 -282.02219 945.78881 -145.44593 -1646.4094 -376.7587 0 1079800 -376.82065 -376.82065 -8.649625 10.810816 -36.255131 -0.50455947 -376.82065 0 1079900 -376.82139 -376.82139 -5.6332348 -1.655068 -3.7026285 -11.542008 -376.82139 0 1080000 -376.82147 -376.82147 2.2125621 11.17907 -6.7295618 2.1881784 -376.82147 0 1080100 -376.82148 -376.82148 -0.99693273 1.6927875 -3.6566823 -1.0269034 -376.82148 0 1080200 -376.82148 -376.82148 0.060788879 0.061918476 0.065792798 0.054655363 -376.82148 0 1080300 -376.82148 -376.82148 5.1641361e-05 -0.00015930814 -0.002061674 0.0023759062 -376.82148 0 1080370 -376.82148 -376.82148 -0.00022819158 -0.00023728756 -0.00027040665 -0.00017688053 -376.82148 0 Loop time of 0.759044 on 1 procs for 639 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 = -376.758698742 -376.821475593 -376.821475593 Force two-norm initial, final = 2.57239 5.16205e-07 Force max component initial, final = 2.12075 3.47845e-07 Final line search alpha, max atom move = 1 3.47845e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69085 | 0.69085 | 0.69085 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015983 | 0.015983 | 0.015983 | 0.0 | 2.11 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.10 Other | | 0.05132 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 153.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080370 -376.87287 -376.87287 -277.59203 110.58155 -356.89945 -586.45819 -376.87287 0 1080400 -376.90981 -376.90981 -3.030652 -26.248942 13.069289 4.0876965 -376.90981 0 1080500 -376.91987 -376.91987 11.989098 10.309804 5.9688871 19.688604 -376.91987 0 1080600 -376.92153 -376.92153 -6.2700532 1.5488986 -13.388087 -6.9709709 -376.92153 0 1080700 -376.92165 -376.92165 0.38396832 1.0859142 0.60249056 -0.53649981 -376.92165 0 1080800 -376.92165 -376.92165 -0.24912838 -0.31538366 -0.33027563 -0.10172584 -376.92165 0 1080831 -376.92165 -376.92165 0.014618688 0.010104336 0.034589236 -0.00083750836 -376.92165 0 Loop time of 0.536091 on 1 procs for 461 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 = -376.872867158 -376.92165171 -376.92165171 Force two-norm initial, final = 1.10961 5.18428e-05 Force max component initial, final = 0.754497 4.44104e-05 Final line search alpha, max atom move = 1 4.44104e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48752 | 0.48752 | 0.48752 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010756 | 0.010756 | 0.010756 | 0.0 | 2.01 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.10 Other | | 0.03717 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 153.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080831 -376.848 -376.848 241.61356 2445.3878 154.81124 -1875.3583 -376.848 0 1080900 -377.03302 -377.03302 -19.134473 -40.111868 -23.875213 6.5836617 -377.03302 0 1081000 -377.03981 -377.03981 38.229959 28.052573 42.42512 44.212185 -377.03981 0 1081100 -377.0408 -377.0408 -0.85640071 -4.9327274 -3.6449694 6.0084946 -377.0408 0 1081200 -377.04084 -377.04084 -0.99219793 -1.4633241 -1.6741734 0.16090366 -377.04084 0 1081300 -377.04085 -377.04085 0.18491726 -0.10054115 0.56881033 0.08648261 -377.04085 0 1081400 -377.04085 -377.04085 0.00630366 0.0088864329 0.0065772936 0.0034472535 -377.04085 0 1081500 -377.04085 -377.04085 0.00034164277 -0.00073915521 0.0007995201 0.00096456343 -377.04085 0 1081600 -377.04085 -377.04085 1.5574854e-07 1.9378878e-06 -3.5679879e-07 -1.1138434e-06 -377.04085 0 1081689 -377.04085 -377.04085 -4.511346e-09 -9.9177839e-09 2.6160731e-09 -6.2323273e-09 -377.04085 0 Loop time of 1.04189 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.847998895 -377.040846673 -377.040846673 Force two-norm initial, final = 4.09177 1.69312e-11 Force max component initial, final = 3.14112 1.26486e-11 Final line search alpha, max atom move = 1 1.26486e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90789 | 0.90789 | 0.90789 | 0.0 | 87.14 Neigh | 0.041471 | 0.041471 | 0.041471 | 0.0 | 3.98 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 2.08 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.10 Other | | 0.06975 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17850 ave 17850 max 17850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17850 Ave neighs/atom = 153.879 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081689 -376.79631 -376.79631 612.57839 2944.4337 174.16535 -1280.8639 -376.79631 0 1081700 -376.99291 -376.99291 53.685842 1233.1227 -612.86346 -459.20167 -376.99291 0 1081800 -377.05415 -377.05415 119.57327 168.59252 -27.93678 218.06406 -377.05415 0 1081900 -377.05528 -377.05528 2.5035161 1.803257 0.3673114 5.33998 -377.05528 0 1082000 -377.05559 -377.05559 -1.8031621 -2.7525884 -0.98399577 -1.6729023 -377.05559 0 1082100 -377.05559 -377.05559 -0.016101178 -0.020625023 -0.0081403364 -0.019538174 -377.05559 0 1082200 -377.05559 -377.05559 -0.010322925 -0.015289133 -0.013493266 -0.0021863768 -377.05559 0 1082285 -377.05559 -377.05559 2.8809875e-05 9.162694e-05 1.1387865e-05 -1.6585179e-05 -377.05559 0 Loop time of 0.729145 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.796312059 -377.055588196 -377.055588196 Force two-norm initial, final = 4.32891 1.42462e-07 Force max component initial, final = 3.77874 1.16655e-07 Final line search alpha, max atom move = 1 1.16655e-07 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63312 | 0.63312 | 0.63312 | 0.0 | 86.83 Neigh | 0.034209 | 0.034209 | 0.034209 | 0.0 | 4.69 Comm | 0.014584 | 0.014584 | 0.014584 | 0.0 | 2.00 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.09 Other | | 0.04642 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17712 ave 17712 max 17712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17712 Ave neighs/atom = 152.69 Neighbor list builds = 66 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082285 -376.53426 -376.53426 1588.0964 3359.1878 775.87867 629.2229 -376.53426 0 1082300 -376.82198 -376.82198 -34.794362 -127.73069 522.61139 -499.26378 -376.82198 0 1082400 -376.88001 -376.88001 -1.9308221 -13.385222 -1.0618894 8.6546454 -376.88001 0 1082500 -376.88009 -376.88009 -0.71465196 -0.880015 -0.98285898 -0.28108191 -376.88009 0 1082600 -376.8801 -376.8801 -0.020302869 -0.13862817 -0.0056893258 0.08340889 -376.8801 0 1082700 -376.8801 -376.8801 -2.4806242e-05 9.1904731e-05 0.00013522435 -0.00030154781 -376.8801 0 1082800 -376.8801 -376.8801 -6.8793633e-07 -4.822233e-07 -1.1744523e-06 -4.0713338e-07 -376.8801 0 1082893 -376.8801 -376.8801 -3.1596909e-09 -8.5884479e-09 -3.2937373e-09 2.4031124e-09 -376.8801 0 Loop time of 0.733217 on 1 procs for 608 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 = -376.534256986 -376.880095214 -376.880095214 Force two-norm initial, final = 4.81722 1.68616e-11 Force max component initial, final = 4.3084 1.1028e-11 Final line search alpha, max atom move = 1 1.1028e-11 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64553 | 0.64553 | 0.64553 | 0.0 | 88.04 Neigh | 0.020523 | 0.020523 | 0.020523 | 0.0 | 2.80 Comm | 0.017948 | 0.017948 | 0.017948 | 0.0 | 2.45 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.10 Other | | 0.04839 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17966 ave 17966 max 17966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17966 Ave neighs/atom = 154.879 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082893 -376.19655 -376.19655 2023.2503 2296.9841 1117.0575 2655.7094 -376.19655 0 1082900 -376.45821 -376.45821 172.88175 297.97029 -278.87333 499.54829 -376.45821 0 1083000 -376.58883 -376.58883 4.635929 31.301005 -32.371678 14.97846 -376.58883 0 1083100 -376.59274 -376.59274 -34.2947 -41.317803 -22.336355 -39.229941 -376.59274 0 1083200 -376.59325 -376.59325 -8.3731751 -3.9426176 -20.882364 -0.2945434 -376.59325 0 1083300 -376.59326 -376.59326 1.0763593 1.0795353 0.92841026 1.2211322 -376.59326 0 1083400 -376.59327 -376.59327 0.012332552 0.038120685 0.045614638 -0.046737667 -376.59327 0 1083500 -376.59327 -376.59327 -0.00088714431 -0.0029298556 -2.8025596e-07 0.00026870293 -376.59327 0 1083600 -376.59327 -376.59327 -4.9727624e-08 -3.4419796e-08 -1.6998675e-07 5.5223674e-08 -376.59327 0 1083700 -376.59327 -376.59327 -2.0140504e-09 -1.2817992e-09 -4.5203895e-09 -2.3996267e-10 -376.59327 0 1083720 -376.59327 -376.59327 1.2423175e-09 4.3529084e-09 1.6694743e-09 -2.2954301e-09 -376.59327 0 Loop time of 0.978144 on 1 procs for 827 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 = -376.196547854 -376.593265093 -376.593265093 Force two-norm initial, final = 5.17605 7.01373e-12 Force max component initial, final = 3.41207 5.61063e-12 Final line search alpha, max atom move = 1 5.61063e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85999 | 0.85999 | 0.85999 | 0.0 | 87.92 Neigh | 0.033561 | 0.033561 | 0.033561 | 0.0 | 3.43 Comm | 0.019282 | 0.019282 | 0.019282 | 0.0 | 1.97 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.10 Other | | 0.06416 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17598 ave 17598 max 17598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17598 Ave neighs/atom = 151.707 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083720 -375.95995 -375.95995 1698.6161 837.98451 834.04998 3423.8138 -375.95995 0 1083800 -376.34498 -376.34498 -31.594654 -42.143441 5.1431389 -57.783658 -376.34498 0 1083900 -376.35285 -376.35285 17.401269 27.61849 -0.4783651 25.063682 -376.35285 0 1084000 -376.35408 -376.35408 6.2644954 3.4807004 7.678963 7.6338229 -376.35408 0 1084100 -376.35425 -376.35425 -2.1481149 -2.0687662 -2.26015 -2.1154287 -376.35425 0 1084200 -376.35425 -376.35425 -0.008621827 -0.098434392 -0.060289294 0.13285821 -376.35425 0 1084300 -376.35425 -376.35425 0.038879565 0.040059258 0.041455136 0.0351243 -376.35425 0 1084389 -376.35425 -376.35425 0.015756104 0.013674175 0.017599104 0.015995033 -376.35425 0 Loop time of 0.822666 on 1 procs for 669 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 = -375.959949635 -376.354251506 -376.354251506 Force two-norm initial, final = 5.16773 3.70027e-05 Force max component initial, final = 4.40691 2.27253e-05 Final line search alpha, max atom move = 1 2.27253e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70908 | 0.70908 | 0.70908 | 0.0 | 86.19 Neigh | 0.037517 | 0.037517 | 0.037517 | 0.0 | 4.56 Comm | 0.02102 | 0.02102 | 0.02102 | 0.0 | 2.56 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.10 Other | | 0.05414 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17516 ave 17516 max 17516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17516 Ave neighs/atom = 151 Neighbor list builds = 71 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084389 -375.88898 -375.88898 1353.3583 -40.008028 360.39559 3739.6872 -375.88898 0 1084400 -376.11602 -376.11602 -654.66994 -403.92931 -678.9963 -881.08422 -376.11602 0 1084500 -376.19668 -376.19668 -157.5325 79.76224 -276.62819 -275.73155 -376.19668 0 1084600 -376.21223 -376.21223 9.3644468 25.571757 11.416891 -8.8953082 -376.21223 0 1084700 -376.21227 -376.21227 2.8082684 0.99550009 5.7671656 1.6621395 -376.21227 0 1084800 -376.21227 -376.21227 -0.15526606 -0.054598129 -0.3655757 -0.045624341 -376.21227 0 1084900 -376.21227 -376.21227 -0.03549363 -0.047050977 -0.015423799 -0.044006114 -376.21227 0 1085000 -376.21227 -376.21227 -0.010211891 -0.012020175 -0.0016522525 -0.016963246 -376.21227 0 1085100 -376.21227 -376.21227 -0.0016073738 -0.0019169414 -0.0018797924 -0.0010253876 -376.21227 0 1085200 -376.21227 -376.21227 -1.2100842e-07 -3.3406271e-07 7.1183673e-07 -7.4079927e-07 -376.21227 0 1085300 -376.21227 -376.21227 1.4352053e-08 5.5654749e-09 1.7384876e-08 2.0105807e-08 -376.21227 0 1085304 -376.21227 -376.21227 5.8322301e-09 1.857418e-09 -4.59683e-09 2.0236102e-08 -376.21227 0 Loop time of 1.09147 on 1 procs for 915 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 = -375.888982261 -376.21227289 -376.21227289 Force two-norm initial, final = 5.26318 2.7028e-11 Force max component initial, final = 4.82608 2.5929e-11 Final line search alpha, max atom move = 1 2.5929e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9676 | 0.9676 | 0.9676 | 0.0 | 88.65 Neigh | 0.028269 | 0.028269 | 0.028269 | 0.0 | 2.59 Comm | 0.021161 | 0.021161 | 0.021161 | 0.0 | 1.94 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.10 Other | | 0.07321 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085304 -375.96108 -375.96108 805.00201 -390.3359 32.005629 2773.3363 -375.96108 0 1085400 -376.12 -376.12 53.767853 70.345169 19.372138 71.586252 -376.12 0 1085500 -376.12069 -376.12069 7.7758287 30.715659 -13.312743 5.9245706 -376.12069 0 1085600 -376.12073 -376.12073 0.53684362 0.60322374 0.51685714 0.49044997 -376.12073 0 1085700 -376.12073 -376.12073 0.053410463 -0.009355582 0.023574138 0.14601283 -376.12073 0 1085800 -376.12073 -376.12073 -0.00027684123 -0.00018976257 0.00026517576 -0.00090593687 -376.12073 0 1085828 -376.12073 -376.12073 -0.00016407644 -0.0017171046 0.001838289 -0.00061341369 -376.12073 0 Loop time of 0.601418 on 1 procs for 524 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 = -375.961078936 -376.120727745 -376.120727745 Force two-norm initial, final = 3.95708 3.49993e-06 Force max component initial, final = 3.59667 2.38879e-06 Final line search alpha, max atom move = 1 2.38879e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54727 | 0.54727 | 0.54727 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011436 | 0.011436 | 0.011436 | 0.0 | 1.90 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.10 Other | | 0.04202 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17594 ave 17594 max 17594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17594 Ave neighs/atom = 151.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085828 -375.90734 -375.90734 514.07615 -547.10701 -30.365841 2119.7013 -375.90734 0 1085900 -376.01579 -376.01579 -88.460743 -52.427224 -183.69272 -29.262283 -376.01579 0 1086000 -376.01636 -376.01636 7.436962 3.24468 10.847133 8.2190729 -376.01636 0 1086100 -376.01641 -376.01641 1.3978424 1.2271461 1.6353827 1.3309986 -376.01641 0 1086200 -376.01641 -376.01641 0.33520481 -0.90685557 -0.3877464 2.3002164 -376.01641 0 1086300 -376.01641 -376.01641 0.0015962254 -0.0093163074 0.015185163 -0.001080179 -376.01641 0 1086373 -376.01641 -376.01641 -0.00050099598 -0.0014127542 0.00031893842 -0.00040917215 -376.01641 0 Loop time of 0.621626 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.907336037 -376.016409684 -376.016409684 Force two-norm initial, final = 3.14669 2.08024e-06 Force max component initial, final = 2.75355 1.83792e-06 Final line search alpha, max atom move = 1 1.83792e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56499 | 0.56499 | 0.56499 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011822 | 0.011822 | 0.011822 | 0.0 | 1.90 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.10 Other | | 0.04406 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086373 -375.79509 -375.79509 578.76518 21.18158 47.410982 1667.703 -375.79509 0 1086400 -375.87262 -375.87262 67.109578 117.85813 49.3521 34.11851 -375.87262 0 1086500 -375.87724 -375.87724 -10.23987 -15.781033 -19.171526 4.2329492 -375.87724 0 1086600 -375.87727 -375.87727 -0.010265589 -1.9052366 0.977842 0.89659788 -375.87727 0 1086700 -375.87727 -375.87727 -0.4827341 -0.87992836 -0.1075078 -0.46076615 -375.87727 0 1086795 -375.87727 -375.87727 0.001869401 0.0026996749 8.7260513e-05 0.0028212676 -375.87727 0 Loop time of 0.476279 on 1 procs for 422 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.795087828 -375.877271252 -375.877271252 Force two-norm initial, final = 2.4388 1.66421e-05 Force max component initial, final = 2.16744 6.7592e-06 Final line search alpha, max atom move = 1 6.7592e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43267 | 0.43267 | 0.43267 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097122 | 0.0097122 | 0.0097122 | 0.0 | 2.04 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.11 Other | | 0.03329 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17554 ave 17554 max 17554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17554 Ave neighs/atom = 151.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086795 -375.58836 -375.58836 313.29155 207.75233 -6.8161777 738.9385 -375.58836 0 1086800 -375.625 -375.625 -774.14812 -812.05311 -699.61575 -810.77551 -375.625 0 1086900 -375.65947 -375.65947 6.4910238 9.4136872 -1.7995113 11.858896 -375.65947 0 1087000 -375.65958 -375.65958 -16.471363 -37.492718 -11.017582 -0.90379035 -375.65958 0 1087100 -375.6596 -375.6596 -0.70705404 -0.77319251 -1.2123711 -0.13559856 -375.6596 0 1087200 -375.6596 -375.6596 0.57275608 0.67904148 0.099696778 0.93952999 -375.6596 0 1087300 -375.6596 -375.6596 0.08485333 0.10543941 0.021319322 0.12780126 -375.6596 0 1087400 -375.6596 -375.6596 0.10401207 -0.082638753 0.2638304 0.13084455 -375.6596 0 1087500 -375.6596 -375.6596 -0.53646208 -0.60996233 -0.55971709 -0.43970682 -375.6596 0 1087600 -375.6596 -375.6596 -0.0011333616 -0.001842663 -0.0014359947 -0.00012142713 -375.6596 0 1087700 -375.6596 -375.6596 3.8183163e-06 -3.6769967e-05 2.9672555e-05 1.8552361e-05 -375.6596 0 1087800 -375.6596 -375.6596 9.7617057e-08 -8.4577306e-11 1.1799926e-07 1.7493648e-07 -375.6596 0 1087896 -375.6596 -375.6596 -5.336559e-09 -6.653747e-09 -7.0456712e-09 -2.3102589e-09 -375.6596 0 Loop time of 1.24335 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 = -375.588358456 -375.659600069 -375.659600069 Force two-norm initial, final = 1.30777 1.33886e-11 Force max component initial, final = 0.961354 9.17231e-12 Final line search alpha, max atom move = 1 9.17231e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1322 | 1.1322 | 1.1322 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023276 | 0.023276 | 0.023276 | 0.0 | 1.87 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.10 Other | | 0.08644 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17538 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17538 Ave neighs/atom = 151.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087896 -375.314 -375.314 234.92056 721.05071 33.242792 -49.531829 -375.314 0 1087900 -375.34322 -375.34322 -588.41944 1257.8835 -2587.3004 -435.84137 -375.34322 0 1088000 -375.45406 -375.45406 -26.818629 -17.015281 -64.40323 0.96262412 -375.45406 0 1088100 -375.4546 -375.4546 4.2333705 18.190761 -4.2333417 -1.2573078 -375.4546 0 1088200 -375.45464 -375.45464 3.6680513 2.2093665 3.2849552 5.509832 -375.45464 0 1088300 -375.45464 -375.45464 0.21520964 0.18295776 0.066346483 0.39632469 -375.45464 0 1088400 -375.45464 -375.45464 0.053413583 0.031844154 -0.0096878441 0.13808444 -375.45464 0 1088500 -375.45464 -375.45464 -0.017065309 -0.034778579 0.00701695 -0.023434297 -375.45464 0 1088585 -375.45464 -375.45464 -0.00010114921 -0.004292002 -0.0063079764 0.010296531 -375.45464 0 Loop time of 0.807059 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.313996761 -375.454637603 -375.454637603 Force two-norm initial, final = 1.27997 1.95578e-05 Force max component initial, final = 0.938695 1.34197e-05 Final line search alpha, max atom move = 1 1.34197e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73633 | 0.73633 | 0.73633 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 1.85 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.10 Other | | 0.05486 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17568 ave 17568 max 17568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17568 Ave neighs/atom = 151.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088585 -375.24236 -375.24236 82.334258 739.86985 206.79087 -699.65794 -375.24236 0 1088600 -375.35565 -375.35565 -1052.6198 -1487.2256 -629.72708 -1040.9066 -375.35565 0 1088700 -375.36935 -375.36935 -13.192024 -37.338684 0.59344637 -2.830836 -375.36935 0 1088800 -375.36941 -375.36941 -2.8274476 -4.8147412 6.1344807 -9.8020822 -375.36941 0 1088900 -375.36941 -375.36941 0.75746785 0.56508235 0.80183681 0.90548439 -375.36941 0 1089000 -375.36942 -375.36942 0.37698285 -1.3620284 1.6958837 0.79709326 -375.36942 0 1089100 -375.36942 -375.36942 0.074441483 0.17264976 0.02469127 0.025983422 -375.36942 0 1089200 -375.36942 -375.36942 0.0092696781 -0.0025917745 0.014951127 0.015449681 -375.36942 0 1089300 -375.36942 -375.36942 0.00063361641 -0.0078389242 0.0033279384 0.0064118351 -375.36942 0 1089400 -375.36942 -375.36942 1.5778696e-06 1.3535055e-06 2.09741e-06 1.2826934e-06 -375.36942 0 1089500 -375.36942 -375.36942 -3.7334687e-08 -2.3126475e-08 -8.9595993e-08 7.1840724e-10 -375.36942 0 1089572 -375.36942 -375.36942 -8.3317157e-09 -8.6582541e-09 -3.8772736e-09 -1.2459619e-08 -375.36942 0 Loop time of 1.14616 on 1 procs for 987 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 = -375.242363169 -375.369415148 -375.369415148 Force two-norm initial, final = 1.70514 2.117e-11 Force max component initial, final = 0.96326 1.62374e-11 Final line search alpha, max atom move = 1 1.62374e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.044 | 1.044 | 1.044 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021124 | 0.021124 | 0.021124 | 0.0 | 1.84 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.10 Other | | 0.07958 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17598 ave 17598 max 17598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17598 Ave neighs/atom = 151.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089572 -375.25307 -375.25307 -96.933656 915.6177 65.061787 -1271.4805 -375.25307 0 1089600 -375.37525 -375.37525 -22.119953 -26.163801 -55.093724 14.897665 -375.37525 0 1089700 -375.38173 -375.38173 2.6918937 47.52455 -64.314981 24.866113 -375.38173 0 1089800 -375.38181 -375.38181 -4.8680103 3.0980703 -13.556004 -4.1460977 -375.38181 0 1089900 -375.38182 -375.38182 0.039089415 -0.2513428 0.54936136 -0.18075032 -375.38182 0 1090000 -375.38182 -375.38182 -0.033425975 -0.055932098 -0.057281574 0.012935745 -375.38182 0 1090100 -375.38182 -375.38182 -0.07923428 -0.084067825 -0.030024821 -0.12361019 -375.38182 0 1090200 -375.38182 -375.38182 -0.0084902726 -0.010996501 0.0048298399 -0.019304157 -375.38182 0 1090300 -375.38182 -375.38182 0.00039736041 0.0016041144 -0.0013732282 0.00096119493 -375.38182 0 1090400 -375.38182 -375.38182 1.4204631e-06 7.7410218e-06 -5.7835974e-08 -3.4217966e-06 -375.38182 0 1090500 -375.38182 -375.38182 -3.389787e-09 -2.1069327e-09 -1.0259415e-08 2.1969867e-09 -375.38182 0 1090522 -375.38182 -375.38182 -1.4344247e-08 -6.9651585e-08 6.7183255e-08 -4.056441e-08 -375.38182 0 Loop time of 1.0833 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.253072675 -375.381817236 -375.381817236 Force two-norm initial, final = 2.38141 1.37156e-10 Force max component initial, final = 1.65369 9.03237e-11 Final line search alpha, max atom move = 1 9.03237e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98666 | 0.98666 | 0.98666 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020769 | 0.020769 | 0.020769 | 0.0 | 1.92 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.11 Other | | 0.07448 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17608 ave 17608 max 17608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17608 Ave neighs/atom = 151.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090522 -375.3584 -375.3584 -241.30694 888.16836 294.99005 -1907.0793 -375.3584 0 1090600 -375.50845 -375.50845 -7.8005199 -3.09339 1.4103045 -21.718474 -375.50845 0 1090700 -375.50952 -375.50952 11.433549 12.924147 10.33079 11.04571 -375.50952 0 1090800 -375.50953 -375.50953 -0.153877 0.87594389 0.047433872 -1.3850087 -375.50953 0 1090900 -375.50953 -375.50953 -0.0014195394 0.07556987 -0.1600193 0.080190815 -375.50953 0 1091000 -375.50953 -375.50953 5.5248132e-05 -0.0011430071 -6.2320531e-05 0.001371072 -375.50953 0 1091100 -375.50953 -375.50953 4.3611651e-07 1.6986177e-06 5.3474733e-06 -5.7377415e-06 -375.50953 0 1091159 -375.50953 -375.50953 -8.1436229e-07 1.9298897e-06 -6.5997296e-07 -3.7130036e-06 -375.50953 0 Loop time of 0.765033 on 1 procs for 637 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 = -375.358397223 -375.509530523 -375.509530523 Force two-norm initial, final = 3.09427 5.54894e-09 Force max component initial, final = 2.47676 4.83646e-09 Final line search alpha, max atom move = 1 4.83646e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66571 | 0.66571 | 0.66571 | 0.0 | 87.02 Neigh | 0.025584 | 0.025584 | 0.025584 | 0.0 | 3.34 Comm | 0.018052 | 0.018052 | 0.018052 | 0.0 | 2.36 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.10 Other | | 0.0548 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17636 Ave neighs/atom = 152.034 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091159 -375.52066 -375.52066 -453.13953 725.38564 137.22272 -2222.027 -375.52066 0 1091200 -375.67146 -375.67146 -74.628715 -14.342579 -17.812712 -191.73085 -375.67146 0 1091300 -375.67728 -375.67728 -0.98816588 -6.6257528 -2.7218579 6.383113 -375.67728 0 1091400 -375.67734 -375.67734 -3.0193177 -4.7447331 1.8031098 -6.1163297 -375.67734 0 1091500 -375.67735 -375.67735 -0.055342303 -0.014113258 -0.20385818 0.051944534 -375.67735 0 1091600 -375.67735 -375.67735 0.00058351893 0.0021094649 -0.0050722668 0.0047133587 -375.67735 0 1091700 -375.67735 -375.67735 1.5014808e-07 2.0684289e-06 5.3280914e-07 -2.1507938e-06 -375.67735 0 1091800 -375.67735 -375.67735 -7.0840778e-08 -1.7940907e-07 1.7919633e-07 -2.1230959e-07 -375.67735 0 1091814 -375.67735 -375.67735 -1.5010681e-08 -3.7147137e-08 -1.8941264e-08 1.105636e-08 -375.67735 0 Loop time of 0.730058 on 1 procs for 655 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 = -375.520659851 -375.677345616 -375.677345616 Force two-norm initial, final = 3.39824 8.0912e-11 Force max component initial, final = 2.87767 4.79375e-11 Final line search alpha, max atom move = 1 4.79375e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65809 | 0.65809 | 0.65809 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013528 | 0.013528 | 0.013528 | 0.0 | 1.85 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.09 Other | | 0.05759 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17658 ave 17658 max 17658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17658 Ave neighs/atom = 152.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091814 -375.63973 -375.63973 -219.06332 699.99004 169.21174 -1526.3917 -375.63973 0 1091900 -375.84651 -375.84651 4.751222 -8.6489326 4.562523 18.340076 -375.84651 0 1092000 -375.84722 -375.84722 0.025940351 -1.2263672 0.79053092 0.51365735 -375.84722 0 1092100 -375.84734 -375.84734 12.201449 4.280264 17.129647 15.194436 -375.84734 0 1092200 -375.8474 -375.8474 -0.14305489 -0.0075310209 -0.20942156 -0.2122121 -375.8474 0 1092300 -375.8474 -375.8474 -0.032474863 -0.036041497 -0.057160034 -0.0042230581 -375.8474 0 1092400 -375.8474 -375.8474 -0.010560158 0.021946075 0.0003604316 -0.053986979 -375.8474 0 1092500 -375.8474 -375.8474 -0.00074747006 -0.0018070437 -0.0030303866 0.0025950201 -375.8474 0 1092600 -375.8474 -375.8474 0.00010886352 9.0787656e-05 0.00014728206 8.8520857e-05 -375.8474 0 1092700 -375.8474 -375.8474 -1.0015958e-08 -5.9145853e-09 -1.9591233e-08 -4.5420548e-09 -375.8474 0 1092701 -375.8474 -375.8474 7.1125275e-09 -1.5575662e-08 -1.8182061e-08 5.5095306e-08 -375.8474 0 Loop time of 1.02761 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.639727795 -375.847401401 -375.847401401 Force two-norm initial, final = 2.77632 7.94186e-11 Force max component initial, final = 1.97277 7.12469e-11 Final line search alpha, max atom move = 1 7.12469e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93618 | 0.93618 | 0.93618 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019389 | 0.019389 | 0.019389 | 0.0 | 1.89 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.10 Other | | 0.07082 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092701 -375.8001 -375.8001 33.741736 868.95772 41.948573 -809.68109 -375.8001 0 1092800 -376.01576 -376.01576 -106.50218 -76.542109 -193.13899 -49.825458 -376.01576 0 1092900 -376.01692 -376.01692 -5.6404532 -5.3476376 0.84459102 -12.418313 -376.01692 0 1093000 -376.01704 -376.01704 0.033977961 0.16397602 -0.17348112 0.11143898 -376.01704 0 1093100 -376.01704 -376.01704 -0.069884912 -0.019893157 -0.014870232 -0.17489135 -376.01704 0 1093168 -376.01704 -376.01704 -0.0029281436 -0.0028865929 0.0029501932 -0.0088480311 -376.01704 0 Loop time of 0.547953 on 1 procs for 467 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 = -375.800099021 -376.017041103 -376.017041103 Force two-norm initial, final = 2.34388 1.71698e-05 Force max component initial, final = 1.12211 1.14179e-05 Final line search alpha, max atom move = 1 1.14179e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5003 | 0.5003 | 0.5003 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010098 | 0.010098 | 0.010098 | 0.0 | 1.84 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.10 Other | | 0.03693 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093168 -375.97595 -375.97595 58.752745 363.86376 -77.622881 -109.98264 -375.97595 0 1093200 -376.18724 -376.18724 29.120139 403.57848 -281.59016 -34.627906 -376.18724 0 1093300 -376.19575 -376.19575 15.462823 29.424987 -26.723076 43.686558 -376.19575 0 1093400 -376.1969 -376.1969 4.9420727 4.1746879 -7.5161274 18.167657 -376.1969 0 1093500 -376.19691 -376.19691 -3.8916709 -2.2748627 -4.3082341 -5.0919159 -376.19691 0 1093600 -376.19691 -376.19691 0.12881412 -0.084030309 0.093462049 0.37701061 -376.19691 0 1093700 -376.19691 -376.19691 0.050983065 0.017293821 0.09134213 0.044313244 -376.19691 0 1093800 -376.19691 -376.19691 0.064600334 0.16182668 0.0889714 -0.056997074 -376.19691 0 1093900 -376.19691 -376.19691 0.019945442 0.013759539 0.037061173 0.0090156154 -376.19691 0 1093905 -376.19691 -376.19691 -0.0044407026 -0.01411245 -0.010561411 0.011351753 -376.19691 0 Loop time of 0.834455 on 1 procs for 737 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 = -375.975951951 -376.196913443 -376.196913443 Force two-norm initial, final = 1.85382 3.40536e-05 Force max component initial, final = 0.587277 1.82479e-05 Final line search alpha, max atom move = 1 1.82479e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75986 | 0.75986 | 0.75986 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015663 | 0.015663 | 0.015663 | 0.0 | 1.88 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.11 Other | | 0.05785 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093905 -376.15417 -376.15417 -160.85446 -779.02467 -188.25605 484.71735 -376.15417 0 1094000 -376.35849 -376.35849 -16.018393 -21.946379 -25.085074 -1.0237268 -376.35849 0 1094100 -376.35953 -376.35953 -12.267485 -18.997506 -15.711516 -2.0934337 -376.35953 0 1094200 -376.35958 -376.35958 0.68728509 0.69412219 -0.20443675 1.5721698 -376.35958 0 1094300 -376.35959 -376.35959 -0.0033693481 -0.028312807 0.065315654 -0.047110891 -376.35959 0 1094400 -376.35959 -376.35959 0.00017531523 0.00024974512 -0.0018114079 0.0020876084 -376.35959 0 1094479 -376.35959 -376.35959 8.0987586e-05 7.4358065e-05 9.4486245e-05 7.4118448e-05 -376.35959 0 Loop time of 0.657658 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.154169788 -376.359586741 -376.359586741 Force two-norm initial, final = 2.08796 1.85487e-07 Force max component initial, final = 1.00576 1.21951e-07 Final line search alpha, max atom move = 1 1.21951e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6 | 0.6 | 0.6 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012289 | 0.012289 | 0.012289 | 0.0 | 1.87 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.10 Other | | 0.04461 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094479 -376.29377 -376.29377 169.79792 -764.44232 -101.1992 1375.0353 -376.29377 0 1094500 -376.47367 -376.47367 -41.335593 -8.2338797 -201.94491 86.172006 -376.47367 0 1094600 -376.48993 -376.48993 68.590176 28.608316 108.54778 68.614431 -376.48993 0 1094700 -376.49094 -376.49094 -6.6936921 -14.525823 2.8169711 -8.3722246 -376.49094 0 1094800 -376.49095 -376.49095 -0.060093153 -1.0217691 0.44094336 0.40054628 -376.49095 0 1094900 -376.49095 -376.49095 -0.0045162256 -0.0022461886 -0.0044051274 -0.0068973606 -376.49095 0 1095000 -376.49095 -376.49095 -0.0020935849 -0.0048900585 -0.0046661954 0.0032754991 -376.49095 0 1095100 -376.49095 -376.49095 -0.00041056874 -0.00035905282 -0.00063105997 -0.00024159343 -376.49095 0 1095200 -376.49095 -376.49095 1.4420629e-07 1.0269524e-06 -2.4808547e-06 1.8865212e-06 -376.49095 0 1095259 -376.49095 -376.49095 4.6033696e-07 4.5006706e-07 4.1996044e-07 5.1098337e-07 -376.49095 0 Loop time of 0.907193 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.293774478 -376.490954935 -376.490954935 Force two-norm initial, final = 2.54482 1.05842e-09 Force max component initial, final = 1.77391 6.57234e-10 Final line search alpha, max atom move = 1 6.57234e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81521 | 0.81521 | 0.81521 | 0.0 | 89.86 Neigh | 0.012478 | 0.012478 | 0.012478 | 0.0 | 1.38 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 1.93 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.11 Other | | 0.06089 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17614 ave 17614 max 17614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17614 Ave neighs/atom = 151.845 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095259 -376.40252 -376.40252 250.69427 -896.63107 -54.545841 1703.2597 -376.40252 0 1095300 -376.5425 -376.5425 165.38418 268.73625 168.66751 58.748771 -376.5425 0 1095400 -376.54673 -376.54673 -61.014263 -40.060767 -106.83181 -36.150214 -376.54673 0 1095500 -376.54685 -376.54685 0.95933356 0.89818167 1.3004879 0.67933111 -376.54685 0 1095600 -376.54685 -376.54685 0.19847977 0.17668255 0.17109528 0.24766147 -376.54685 0 1095700 -376.54685 -376.54685 7.0205084e-05 0.0010045938 8.4135513e-05 -0.00087811407 -376.54685 0 1095800 -376.54685 -376.54685 5.462222e-07 2.3672608e-06 -1.4830547e-06 7.5446045e-07 -376.54685 0 1095873 -376.54685 -376.54685 2.2538819e-08 5.1045565e-08 5.2072165e-08 -3.5501273e-08 -376.54685 0 Loop time of 0.714196 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.402523735 -376.546847902 -376.546847902 Force two-norm initial, final = 2.7698 5.07989e-10 Force max component initial, final = 2.19852 1.87278e-10 Final line search alpha, max atom move = 1 1.87278e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65123 | 0.65123 | 0.65123 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013242 | 0.013242 | 0.013242 | 0.0 | 1.85 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.10 Other | | 0.0489 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095873 -376.44264 -376.44264 267.95748 -1125.8501 76.024482 1853.6981 -376.44264 0 1095900 -376.53645 -376.53645 -9.3965813 -101.4267 37.405224 35.831731 -376.53645 0 1096000 -376.54667 -376.54667 -16.22211 -4.6871934 -17.221476 -26.757661 -376.54667 0 1096100 -376.54739 -376.54739 2.4970439 2.0682132 3.5871754 1.835743 -376.54739 0 1096200 -376.54741 -376.54741 0.4045688 -1.348584 2.2611656 0.30112473 -376.54741 0 1096300 -376.54741 -376.54741 0.032420996 -0.0017911105 0.080780462 0.018273638 -376.54741 0 1096400 -376.54741 -376.54741 0.099696394 0.13610581 0.087911941 0.075071433 -376.54741 0 1096426 -376.54741 -376.54741 0.011361663 -0.0010953494 0.023751985 0.011428352 -376.54741 0 Loop time of 0.64024 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.442637012 -376.547410591 -376.547410591 Force two-norm initial, final = 2.95151 4.43858e-05 Force max component initial, final = 2.39423 3.06408e-05 Final line search alpha, max atom move = 1 3.06408e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58273 | 0.58273 | 0.58273 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011929 | 0.011929 | 0.011929 | 0.0 | 1.86 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.11 Other | | 0.04478 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096426 -376.51081 -376.51081 228.13907 -837.45482 103.91308 1417.959 -376.51081 0 1096500 -376.58189 -376.58189 -153.14657 -172.10267 -197.89233 -89.44472 -376.58189 0 1096600 -376.58251 -376.58251 2.9705117 19.485677 18.702119 -29.276261 -376.58251 0 1096700 -376.58267 -376.58267 -4.3086117 -3.2651345 -3.6269451 -6.0337555 -376.58267 0 1096800 -376.58267 -376.58267 0.13449551 0.16582242 0.090409197 0.14725491 -376.58267 0 1096900 -376.58267 -376.58267 0.015256414 0.0013144836 0.028376683 0.016078076 -376.58267 0 1097000 -376.58267 -376.58267 0.00056549281 0.00061535373 0.00031108352 0.00077004117 -376.58267 0 1097100 -376.58267 -376.58267 3.5659417e-05 0.00012333799 -9.3052201e-05 7.6692461e-05 -376.58267 0 1097200 -376.58267 -376.58267 -1.4968548e-06 -3.8216687e-06 -8.5379149e-07 1.8489579e-07 -376.58267 0 1097265 -376.58267 -376.58267 -3.9349906e-08 -3.7920422e-08 -3.594148e-08 -4.4187815e-08 -376.58267 0 Loop time of 0.968504 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 = energy tolerance Energy initial, next-to-last, final = -376.510808712 -376.58267292 -376.58267292 Force two-norm initial, final = 2.2706 8.83954e-11 Force max component initial, final = 1.82971 5.6927e-11 Final line search alpha, max atom move = 1 5.6927e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88089 | 0.88089 | 0.88089 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018286 | 0.018286 | 0.018286 | 0.0 | 1.89 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.10 Other | | 0.06818 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097265 -376.57423 -376.57423 -140.12387 -823.99232 -103.7086 507.32931 -376.57423 0 1097300 -376.61648 -376.61648 -60.460814 -135.58526 -52.69312 6.8959435 -376.61648 0 1097400 -376.61756 -376.61756 5.7536032 19.383958 7.4069182 -9.5300668 -376.61756 0 1097500 -376.61768 -376.61768 -0.15116467 -0.18052832 -0.033276123 -0.23968958 -376.61768 0 1097600 -376.61768 -376.61768 -0.1767575 -0.28280089 -0.22275816 -0.024713447 -376.61768 0 1097700 -376.61768 -376.61768 -0.0085603619 -0.0054934807 -0.010503435 -0.0096841705 -376.61768 0 1097727 -376.61768 -376.61768 -0.00016607292 -0.0084177788 0.016311695 -0.0083921352 -376.61768 0 Loop time of 0.518408 on 1 procs for 462 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 = -376.574233781 -376.617681456 -376.617681456 Force two-norm initial, final = 1.48176 2.63147e-05 Force max component initial, final = 1.06262 2.10115e-05 Final line search alpha, max atom move = 1 2.10115e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47143 | 0.47143 | 0.47143 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096776 | 0.0096776 | 0.0096776 | 0.0 | 1.87 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.11 Other | | 0.03666 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17758 ave 17758 max 17758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17758 Ave neighs/atom = 153.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097727 -376.66461 -376.66461 323.04429 576.08209 17.803754 375.24701 -376.66461 0 1097800 -376.69483 -376.69483 7.1332806 2.9602968 6.9323304 11.507215 -376.69483 0 1097900 -376.69501 -376.69501 -1.0769827 0.81195749 -1.0777329 -2.9651727 -376.69501 0 1098000 -376.69501 -376.69501 0.11052887 -0.39345908 0.53477312 0.19027257 -376.69501 0 1098100 -376.69501 -376.69501 -0.055200703 -0.014443757 -0.10512455 -0.046033801 -376.69501 0 1098200 -376.69501 -376.69501 0.0094443451 -0.0062361168 0.013162853 0.021406299 -376.69501 0 1098273 -376.69501 -376.69501 -0.00031443474 -0.0010578671 0.0015336009 -0.001419038 -376.69501 0 Loop time of 0.619338 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 = -376.664607055 -376.695009135 -376.695009135 Force two-norm initial, final = 1.18273 3.07575e-06 Force max component initial, final = 0.742264 1.97784e-06 Final line search alpha, max atom move = 1 1.97784e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56359 | 0.56359 | 0.56359 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011742 | 0.011742 | 0.011742 | 0.0 | 1.90 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.11 Other | | 0.04323 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098273 -376.74078 -376.74078 132.4351 822.11068 114.14704 -538.95241 -376.74078 0 1098300 -376.77592 -376.77592 68.384208 98.909575 56.691866 49.551183 -376.77592 0 1098400 -376.77653 -376.77653 -3.9871347 -7.1649511 -1.618826 -3.177627 -376.77653 0 1098500 -376.77657 -376.77657 -0.31093814 -0.13205767 0.1408935 -0.94165025 -376.77657 0 1098600 -376.77657 -376.77657 -0.48882673 -0.43231654 -0.039551996 -0.99461166 -376.77657 0 1098700 -376.77657 -376.77657 -0.0035148155 -0.043332113 0.029705413 0.0030822537 -376.77657 0 1098800 -376.77657 -376.77657 4.8783614e-06 3.6952029e-05 -5.6898835e-05 3.458189e-05 -376.77657 0 1098900 -376.77657 -376.77657 1.4536934e-07 1.5291991e-07 2.1941408e-07 6.3774037e-08 -376.77657 0 1098991 -376.77657 -376.77657 -6.5402818e-09 -1.2638015e-08 -2.7427795e-10 -6.708552e-09 -376.77657 0 Loop time of 0.814902 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.740780531 -376.77656564 -376.77656564 Force two-norm initial, final = 1.47996 1.87271e-11 Force max component initial, final = 1.05983 1.62641e-11 Final line search alpha, max atom move = 1 1.62641e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74117 | 0.74117 | 0.74117 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015762 | 0.015762 | 0.015762 | 0.0 | 1.93 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.10 Other | | 0.057 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098991 -376.73127 -376.73127 27.274281 1212.3486 -100.80777 -1029.718 -376.73127 0 1099000 -376.78087 -376.78087 -61.360142 -165.24897 -90.556744 71.72529 -376.78087 0 1099100 -376.79705 -376.79705 46.592635 32.290933 79.313624 28.173348 -376.79705 0 1099200 -376.79724 -376.79724 0.088272216 0.98691597 1.5239073 -2.2460067 -376.79724 0 1099300 -376.79725 -376.79725 -1.5562025 -0.061023897 -2.8133195 -1.794264 -376.79725 0 1099400 -376.79725 -376.79725 -0.51828738 0.17588783 -1.4479458 -0.28280418 -376.79725 0 1099500 -376.79725 -376.79725 -0.4141923 -0.29433456 -0.23824427 -0.70999808 -376.79725 0 1099600 -376.79725 -376.79725 -0.45932163 -0.72129805 -0.16831914 -0.4883477 -376.79725 0 1099700 -376.79725 -376.79725 -0.040077923 -0.095104784 0.0079323303 -0.033061317 -376.79725 0 1099800 -376.79725 -376.79725 -0.0018325271 -0.005741598 -0.0016219493 0.0018659661 -376.79725 0 1099887 -376.79725 -376.79725 0.0015859888 0.0019123436 0.001885602 0.00096002083 -376.79725 0 Loop time of 1.04936 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 = -376.73127398 -376.797250169 -376.797250169 Force two-norm initial, final = 2.19051 3.70029e-06 Force max component initial, final = 1.56324 2.45859e-06 Final line search alpha, max atom move = 1 2.45859e-06 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95569 | 0.95569 | 0.95569 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019808 | 0.019808 | 0.019808 | 0.0 | 1.89 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.10 Other | | 0.07267 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099887 -376.60061 -376.60061 494.60669 2044.75 238.30626 -799.23622 -376.60061 0 1099900 -376.71942 -376.71942 472.5149 712.7447 396.63646 308.16354 -376.71942 0 1100000 -376.74847 -376.74847 -40.421219 9.6081728 -65.715949 -65.15588 -376.74847 0 1100100 -376.76361 -376.76361 73.752169 53.891112 69.977584 97.387811 -376.76361 0 1100200 -376.76514 -376.76514 -24.487931 -2.7040036 -60.90198 -9.8578098 -376.76514 0 1100300 -376.76584 -376.76584 36.072568 29.826473 53.88124 24.509991 -376.76584 0 1100400 -376.76599 -376.76599 -3.5536248 -4.5420309 1.9669421 -8.0857857 -376.76599 0 1100500 -376.76599 -376.76599 -0.31383537 -0.56380126 -0.79233829 0.41463344 -376.76599 0 1100600 -376.76599 -376.76599 0.00084443283 0.0028864166 -0.0043208568 0.0039677386 -376.76599 0 1100700 -376.76599 -376.76599 3.5499447e-06 -1.5736638e-05 7.1152994e-05 -4.4766522e-05 -376.76599 0 1100704 -376.76599 -376.76599 -1.0705816e-05 -9.1749768e-06 -1.3290515e-05 -9.6519559e-06 -376.76599 0 Loop time of 0.995942 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.600611209 -376.7659921 -376.7659921 Force two-norm initial, final = 2.99604 2.78999e-08 Force max component initial, final = 2.63776 1.70788e-08 Final line search alpha, max atom move = 1 1.70788e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87723 | 0.87723 | 0.87723 | 0.0 | 88.08 Neigh | 0.032487 | 0.032487 | 0.032487 | 0.0 | 3.26 Comm | 0.019273 | 0.019273 | 0.019273 | 0.0 | 1.94 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.10 Other | | 0.06579 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18024 ave 18024 max 18024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18024 Ave neighs/atom = 155.379 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100704 -376.39504 -376.39504 1080.9572 2868.0197 471.35092 -96.498995 -376.39504 0 1100800 -376.6649 -376.6649 -14.098247 -96.354782 20.912697 33.147344 -376.6649 0 1100900 -376.77659 -376.77659 -84.630654 -175.26575 9.4093036 -88.035514 -376.77659 0 1101000 -376.77797 -376.77797 -5.6736883 -18.302406 -15.257783 16.539123 -376.77797 0 1101100 -376.77805 -376.77805 -0.061661709 -1.624602 1.4111657 0.028451171 -376.77805 0 1101200 -376.77805 -376.77805 0.069068619 0.83628216 -1.003712 0.37463568 -376.77805 0 1101300 -376.77805 -376.77805 -0.083705666 0.0052839105 -0.22064523 -0.035755682 -376.77805 0 1101400 -376.77805 -376.77805 -0.018313923 -0.032927817 -0.023238867 0.0012249159 -376.77805 0 1101500 -376.77805 -376.77805 -2.1412161e-05 0.00016703677 -5.0065745e-05 -0.00018120751 -376.77805 0 1101600 -376.77805 -376.77805 -1.1355751e-06 -4.593315e-06 8.0430039e-06 -6.8564141e-06 -376.77805 0 1101700 -376.77805 -376.77805 -1.1054573e-08 -1.9891982e-08 -6.7551968e-09 -6.5165396e-09 -376.77805 0 1101723 -376.77805 -376.77805 -2.5779619e-09 -7.1505423e-09 -3.1488916e-10 -2.6845419e-10 -376.77805 0 Loop time of 1.2076 on 1 procs for 1019 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 = -376.395043436 -376.778048832 -376.778048832 Force two-norm initial, final = 3.97795 1.62811e-11 Force max component initial, final = 3.68901 9.16075e-12 Final line search alpha, max atom move = 1 9.16075e-12 Iterations, force evaluations = 1019 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0828 | 1.0828 | 1.0828 | 0.0 | 89.66 Neigh | 0.018996 | 0.018996 | 0.018996 | 0.0 | 1.57 Comm | 0.023283 | 0.023283 | 0.023283 | 0.0 | 1.93 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.10 Other | | 0.08115 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18014 ave 18014 max 18014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18014 Ave neighs/atom = 155.293 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101723 -376.27797 -376.27797 1485.1219 2448.5958 602.65026 1404.1197 -376.27797 0 1101800 -376.60355 -376.60355 57.100017 271.4667 -0.43964166 -99.727003 -376.60355 0 1101900 -376.6101 -376.6101 -95.387332 -44.055396 -93.562439 -148.54416 -376.6101 0 1102000 -376.61088 -376.61088 -21.464585 -15.122871 -33.301508 -15.969375 -376.61088 0 1102100 -376.61092 -376.61092 -1.9512958 -0.51785683 -1.6785794 -3.6574513 -376.61092 0 1102200 -376.61092 -376.61092 -0.055799381 -0.1632541 0.077500785 -0.081644829 -376.61092 0 1102300 -376.61092 -376.61092 -0.035065337 0.013961569 -0.10243167 -0.016725915 -376.61092 0 1102400 -376.61092 -376.61092 0.0041971451 0.0005564726 0.020917118 -0.0088821556 -376.61092 0 1102489 -376.61092 -376.61092 3.2978821e-06 -0.00021977558 2.0254474e-05 0.00020941476 -376.61092 0 Loop time of 0.940908 on 1 procs for 766 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 = -376.277971928 -376.610917178 -376.610917178 Force two-norm initial, final = 4.08451 4.35825e-07 Force max component initial, final = 3.14527 2.83195e-07 Final line search alpha, max atom move = 1 2.83195e-07 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82589 | 0.82589 | 0.82589 | 0.0 | 87.78 Neigh | 0.034019 | 0.034019 | 0.034019 | 0.0 | 3.62 Comm | 0.018775 | 0.018775 | 0.018775 | 0.0 | 2.00 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.09 Other | | 0.06121 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102489 -376.04654 -376.04654 1652.2674 1257.6879 715.9761 2983.1383 -376.04654 0 1102500 -376.30994 -376.30994 -896.11634 -1597.817 -642.33798 -448.19402 -376.30994 0 1102600 -376.37101 -376.37101 10.697931 -18.494439 -11.448101 62.036332 -376.37101 0 1102700 -376.37462 -376.37462 2.0432804 4.5048885 15.918133 -14.29318 -376.37462 0 1102800 -376.37479 -376.37479 3.1427253 1.3289923 2.7632796 5.335904 -376.37479 0 1102900 -376.3748 -376.3748 -0.24540986 -0.18994065 0.67898493 -1.2252739 -376.3748 0 1103000 -376.3748 -376.3748 -0.80842528 -0.47989391 -1.261462 -0.68391991 -376.3748 0 1103100 -376.3748 -376.3748 -0.22515325 -0.15402043 -0.45661204 -0.064827282 -376.3748 0 1103200 -376.3748 -376.3748 0.0023743694 0.076953512 0.14307582 -0.21290622 -376.3748 0 1103300 -376.3748 -376.3748 -0.00015238346 -0.0010071345 -0.00010139399 0.00065137812 -376.3748 0 1103400 -376.3748 -376.3748 -5.5585377e-07 -1.2031766e-06 -1.1580753e-06 6.936906e-07 -376.3748 0 1103500 -376.3748 -376.3748 -4.1157505e-07 5.6982541e-07 -6.3554294e-07 -1.1690076e-06 -376.3748 0 1103600 -376.3748 -376.3748 1.5999748e-09 3.9098405e-09 -1.9826231e-09 2.8727071e-09 -376.3748 0 1103658 -376.3748 -376.3748 -1.3394393e-09 -1.5458097e-09 -9.3805709e-10 -1.534451e-09 -376.3748 0 Loop time of 1.35748 on 1 procs for 1169 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 = -376.046536259 -376.374797983 -376.374797983 Force two-norm initial, final = 4.68858 3.45348e-12 Force max component initial, final = 3.84141 1.99145e-12 Final line search alpha, max atom move = 1 1.99145e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2359 | 1.2359 | 1.2359 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025219 | 0.025219 | 0.025219 | 0.0 | 1.86 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.10 Other | | 0.09477 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17860 ave 17860 max 17860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17860 Ave neighs/atom = 153.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103658 -375.84802 -375.84802 1331.2123 51.824631 345.49002 3596.3223 -375.84802 0 1103700 -376.13561 -376.13561 704.24018 743.25764 1358.5946 10.868266 -376.13561 0 1103800 -376.21739 -376.21739 -52.539406 4.1087874 -143.28984 -18.437169 -376.21739 0 1103900 -376.24068 -376.24068 -41.779843 -75.089402 -54.107591 3.8574643 -376.24068 0 1104000 -376.24181 -376.24181 -30.955367 -10.538376 -22.308761 -60.018963 -376.24181 0 1104100 -376.24193 -376.24193 -3.7322692 -6.4649679 -1.5944327 -3.1374072 -376.24193 0 1104200 -376.24194 -376.24194 -0.62712696 0.96281228 -1.3527926 -1.4914006 -376.24194 0 1104300 -376.24194 -376.24194 -0.79920165 0.55335477 -0.37232336 -2.5786364 -376.24194 0 1104400 -376.24194 -376.24194 -1.4344401 -2.5368029 -1.0909781 -0.67553924 -376.24194 0 1104500 -376.24194 -376.24194 -0.22825253 -0.28932115 -0.027620147 -0.36781631 -376.24194 0 1104600 -376.24194 -376.24194 -0.57265228 -0.239138 -1.49359 0.014771225 -376.24194 0 1104700 -376.24194 -376.24194 -0.43455524 -0.57556323 -0.20313155 -0.52497095 -376.24194 0 1104800 -376.24194 -376.24194 -0.086061811 -0.19377731 -0.047578138 -0.016829981 -376.24194 0 1104900 -376.24194 -376.24194 -0.093065101 -0.14357065 -0.037716166 -0.097908488 -376.24194 0 1105000 -376.24194 -376.24194 -0.071286905 -0.054915917 -0.077435963 -0.081508837 -376.24194 0 1105100 -376.24194 -376.24194 -0.0028667794 -0.0037133129 0.0016182523 -0.0065052776 -376.24194 0 1105122 -376.24194 -376.24194 7.8056217e-05 0.0045995495 -0.0016308309 -0.00273455 -376.24194 0 Loop time of 1.72336 on 1 procs for 1464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.848015068 -376.241941445 -376.241941445 Force two-norm initial, final = 5.05462 7.91807e-06 Force max component initial, final = 4.63998 6.00246e-06 Final line search alpha, max atom move = 1 6.00246e-06 Iterations, force evaluations = 1464 2928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5202 | 1.5202 | 1.5202 | 0.0 | 88.21 Neigh | 0.048592 | 0.048592 | 0.048592 | 0.0 | 2.82 Comm | 0.034341 | 0.034341 | 0.034341 | 0.0 | 1.99 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.02 Modify | 0.0023127 | 0.0023127 | 0.0023127 | 0.0 | 0.13 Other | | 0.1176 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17556 ave 17556 max 17556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17556 Ave neighs/atom = 151.345 Neighbor list builds = 93 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105122 -375.93619 -375.93619 962.59292 -338.10975 188.07301 3037.8155 -375.93619 0 1105200 -376.11473 -376.11473 -36.788986 -51.69875 -35.207622 -23.460587 -376.11473 0 1105300 -376.11553 -376.11553 14.197279 3.7284236 8.1271256 30.736289 -376.11553 0 1105400 -376.11563 -376.11563 -4.0424827 -1.5135577 -6.0566642 -4.5572263 -376.11563 0 1105500 -376.11564 -376.11564 0.78451196 -0.66262455 1.6373674 1.3787931 -376.11564 0 1105600 -376.11564 -376.11564 0.083634839 -0.0084472948 0.26592201 -0.0065701968 -376.11564 0 1105700 -376.11564 -376.11564 0.040947443 0.057525753 0.0048319987 0.060484578 -376.11564 0 1105800 -376.11564 -376.11564 0.0056428096 0.0017503193 -0.005382115 0.020560225 -376.11564 0 1105900 -376.11564 -376.11564 8.919297e-06 -1.1315162e-05 1.6770749e-05 2.1302303e-05 -376.11564 0 1106000 -376.11564 -376.11564 2.0279009e-08 1.8608873e-08 3.3116624e-08 9.1115303e-09 -376.11564 0 1106032 -376.11564 -376.11564 -1.2579061e-09 3.6187541e-10 -4.4116178e-09 2.7602406e-10 -376.11564 0 Loop time of 1.0463 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 = -375.936188807 -376.115638114 -376.115638114 Force two-norm initial, final = 4.28245 7.22223e-12 Force max component initial, final = 3.93753 5.72862e-12 Final line search alpha, max atom move = 1 5.72862e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95286 | 0.95286 | 0.95286 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019771 | 0.019771 | 0.019771 | 0.0 | 1.89 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.10 Other | | 0.07241 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 151.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106032 -375.85706 -375.85706 1010.2159 -91.344965 376.28834 2745.7044 -375.85706 0 1106100 -375.99059 -375.99059 4.8208284 5.0014096 -9.6089567 19.070032 -375.99059 0 1106200 -375.99103 -375.99103 -7.902491 -6.461681 -13.149514 -4.0962784 -375.99103 0 1106300 -375.99105 -375.99105 0.318874 0.11734227 0.76821221 0.071067535 -375.99105 0 1106400 -375.99105 -375.99105 0.011938625 0.030115502 -0.015603467 0.021303839 -375.99105 0 1106500 -375.99105 -375.99105 -1.5377344e-05 0.0018312273 -0.00099856693 -0.00087879241 -375.99105 0 1106600 -375.99105 -375.99105 -2.7267194e-06 -5.1379228e-06 -3.4003233e-06 3.5808793e-07 -375.99105 0 1106700 -375.99105 -375.99105 1.7672619e-09 1.0314811e-08 1.066276e-08 -1.5675785e-08 -375.99105 0 1106800 -375.99105 -375.99105 -7.8354452e-10 6.7320738e-11 1.627608e-09 -4.0455623e-09 -375.99105 0 1106855 -375.99105 -375.99105 -5.5579452e-10 -1.7943837e-09 -1.1222542e-09 1.2492543e-09 -375.99105 0 Loop time of 0.939001 on 1 procs for 823 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 = -375.857061206 -375.991045191 -375.991045191 Force two-norm initial, final = 3.89644 4.31187e-12 Force max component initial, final = 3.56493 2.33446e-12 Final line search alpha, max atom move = 1 2.33446e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8529 | 0.8529 | 0.8529 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018585 | 0.018585 | 0.018585 | 0.0 | 1.98 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.10 Other | | 0.06637 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17520 ave 17520 max 17520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17520 Ave neighs/atom = 151.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106855 -375.76811 -375.76811 813.60241 65.438119 318.66866 2056.7005 -375.76811 0 1106900 -375.87184 -375.87184 -2.714177 -105.44688 43.522847 53.781501 -375.87184 0 1107000 -375.87273 -375.87273 0.72046794 -8.3004746 3.4293374 7.032541 -375.87273 0 1107100 -375.87275 -375.87275 -2.5696829 -2.077229 -1.404089 -4.2277308 -375.87275 0 1107200 -375.87275 -375.87275 -2.232963 -2.2914118 -2.2172921 -2.1901851 -375.87275 0 1107300 -375.87275 -375.87275 -0.72395544 -1.1793375 0.049462054 -1.0419909 -375.87275 0 1107400 -375.87275 -375.87275 -0.00053772646 -0.0019655599 0.00060540026 -0.00025301971 -375.87275 0 1107500 -375.87275 -375.87275 1.6245594e-06 4.9504459e-07 6.8121511e-06 -2.4335175e-06 -375.87275 0 1107600 -375.87275 -375.87275 -3.0424279e-07 -2.5928753e-07 -3.1705744e-07 -3.3638339e-07 -375.87275 0 1107700 -375.87275 -375.87275 -4.1439224e-09 -1.6705839e-09 -1.8878788e-08 8.1176049e-09 -375.87275 0 1107706 -375.87275 -375.87275 -9.3797912e-10 -2.8577386e-09 4.2444567e-09 -4.2006554e-09 -375.87275 0 Loop time of 0.98251 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.768111144 -375.872750097 -375.872750097 Force two-norm initial, final = 3.00204 1.11451e-11 Force max component initial, final = 2.67445 5.52503e-12 Final line search alpha, max atom move = 1 5.52503e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89579 | 0.89579 | 0.89579 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018287 | 0.018287 | 0.018287 | 0.0 | 1.86 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.10 Other | | 0.06724 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107706 -375.64045 -375.64045 796.70141 668.17177 259.01708 1462.9154 -375.64045 0 1107800 -375.7265 -375.7265 -17.642193 -19.162628 -30.120229 -3.6437222 -375.7265 0 1107900 -375.72657 -375.72657 -0.58816185 5.4956259 -16.297397 9.0372857 -375.72657 0 1108000 -375.72657 -375.72657 -0.26636378 -0.41985052 -0.3963381 0.01709727 -375.72657 0 1108100 -375.72657 -375.72657 -0.035387092 -0.00028124776 0.0039222856 -0.10980231 -375.72657 0 1108135 -375.72657 -375.72657 0.027411356 0.040417196 0.012746681 0.029070193 -375.72657 0 Loop time of 0.488856 on 1 procs for 429 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 = -375.640445509 -375.726572542 -375.726572542 Force two-norm initial, final = 2.37589 6.72093e-05 Force max component initial, final = 1.90407 5.26004e-05 Final line search alpha, max atom move = 1 5.26004e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44391 | 0.44391 | 0.44391 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01002 | 0.01002 | 0.01002 | 0.0 | 2.05 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.11 Other | | 0.03432 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108135 -375.40766 -375.40766 490.91588 950.68536 53.800655 468.26162 -375.40766 0 1108200 -375.51234 -375.51234 -28.741495 -67.941265 -49.61909 31.335869 -375.51234 0 1108300 -375.51288 -375.51288 -5.747674 -11.851414 -8.5050586 3.1134501 -375.51288 0 1108400 -375.51292 -375.51292 -1.7285772 0.059993233 -0.55143847 -4.6942863 -375.51292 0 1108500 -375.51292 -375.51292 3.6307842e-05 0.010126734 -0.0056250916 -0.0043927187 -375.51292 0 1108600 -375.51292 -375.51292 0.00034477118 0.00065508632 0.00036203063 1.7196582e-05 -375.51292 0 1108646 -375.51292 -375.51292 3.2940189e-05 2.7620387e-05 4.3090107e-05 2.8110073e-05 -375.51292 0 Loop time of 0.582835 on 1 procs for 511 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 = -375.407659967 -375.512920923 -375.512920923 Force two-norm initial, final = 1.65038 8.93964e-08 Force max component initial, final = 1.23925 5.61984e-08 Final line search alpha, max atom move = 1 5.61984e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53104 | 0.53104 | 0.53104 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010889 | 0.010889 | 0.010889 | 0.0 | 1.87 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.10 Other | | 0.04023 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108646 -375.15093 -375.15093 424.64186 1292.4787 81.830232 -100.38337 -375.15093 0 1108700 -375.32945 -375.32945 -45.129994 -40.636965 -58.515844 -36.237173 -375.32945 0 1108800 -375.33263 -375.33263 35.515648 66.976657 -1.904606 41.474893 -375.33263 0 1108900 -375.33271 -375.33271 0.94607633 1.9862892 0.62162172 0.23031808 -375.33271 0 1109000 -375.33271 -375.33271 -0.52582164 -1.5729976 0.56186147 -0.56632882 -375.33271 0 1109100 -375.33271 -375.33271 -0.26704483 -0.5019111 0.19179884 -0.49102223 -375.33271 0 1109200 -375.33271 -375.33271 -0.0013287301 -0.024828034 0.0046594142 0.016182429 -375.33271 0 1109300 -375.33271 -375.33271 0.0003434052 -0.0067289505 -0.0010864625 0.0088456287 -375.33271 0 1109341 -375.33271 -375.33271 -0.0059409969 -0.01192134 -0.01050621 0.004604559 -375.33271 0 Loop time of 0.799924 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.150932059 -375.332710423 -375.332710423 Force two-norm initial, final = 2.01214 2.20497e-05 Force max component initial, final = 1.68555 1.55337e-05 Final line search alpha, max atom move = 1 1.55337e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72227 | 0.72227 | 0.72227 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015332 | 0.015332 | 0.015332 | 0.0 | 1.92 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.10 Other | | 0.06138 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17590 ave 17590 max 17590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17590 Ave neighs/atom = 151.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109341 -375.06889 -375.06889 168.79072 913.32108 44.967843 -451.91675 -375.06889 0 1109400 -375.22335 -375.22335 5.3447809 5.0873571 -20.445742 31.392728 -375.22335 0 1109500 -375.22447 -375.22447 -25.527833 -76.212378 3.8441616 -4.215282 -375.22447 0 1109600 -375.22458 -375.22458 -1.3823656 1.0285692 -1.8521818 -3.3234843 -375.22458 0 1109700 -375.22458 -375.22458 0.74788927 0.29280401 1.3601334 0.59073043 -375.22458 0 1109800 -375.22458 -375.22458 0.0018669249 -0.0073355988 0.003229081 0.0097072925 -375.22458 0 1109900 -375.22458 -375.22458 0.00014060652 2.0120948e-05 -0.00024622128 0.0006479199 -375.22458 0 1110000 -375.22458 -375.22458 3.0980258e-05 9.218376e-06 4.4724083e-05 3.8998315e-05 -375.22458 0 1110085 -375.22458 -375.22458 -1.9451084e-06 -1.3040034e-06 -2.6570135e-06 -1.8743082e-06 -375.22458 0 Loop time of 0.846192 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.068888138 -375.224578719 -375.224578719 Force two-norm initial, final = 1.84785 4.61137e-09 Force max component initial, final = 1.19136 3.46204e-09 Final line search alpha, max atom move = 1 3.46204e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77096 | 0.77096 | 0.77096 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016084 | 0.016084 | 0.016084 | 0.0 | 1.90 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.10 Other | | 0.05814 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17572 ave 17572 max 17572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17572 Ave neighs/atom = 151.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110085 -375.05592 -375.05592 137.19984 1092.0128 183.1841 -863.59744 -375.05592 0 1110100 -375.1934 -375.1934 -377.27265 -175.68396 12.227675 -968.36167 -375.1934 0 1110200 -375.21433 -375.21433 -3.0473858 -0.50113853 4.9136612 -13.55468 -375.21433 0 1110300 -375.21467 -375.21467 -1.0219657 -2.1542777 -1.0596128 0.14799337 -375.21467 0 1110400 -375.21471 -375.21471 -0.13879574 -0.40089698 0.25602223 -0.27151246 -375.21471 0 1110500 -375.21471 -375.21471 0.0031301115 -0.0070121424 -0.0064318105 0.022834287 -375.21471 0 1110577 -375.21471 -375.21471 -0.012512218 -0.0093156611 -0.0069126373 -0.021308355 -375.21471 0 Loop time of 0.566833 on 1 procs for 492 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 = -375.055924996 -375.214707142 -375.214707142 Force two-norm initial, final = 2.35354 3.18499e-05 Force max component initial, final = 1.42338 2.782e-05 Final line search alpha, max atom move = 1 2.782e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51576 | 0.51576 | 0.51576 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010718 | 0.010718 | 0.010718 | 0.0 | 1.89 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.12 Other | | 0.03956 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17558 ave 17558 max 17558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17558 Ave neighs/atom = 151.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110577 -375.11018 -375.11018 -366.88965 323.76516 85.10194 -1509.5361 -375.11018 0 1110600 -375.24642 -375.24642 -821.87794 -598.5002 -712.81596 -1154.3177 -375.24642 0 1110700 -375.26339 -375.26339 -53.388156 -60.656061 -61.338085 -38.170324 -375.26339 0 1110800 -375.26471 -375.26471 -4.4306048 -3.8542532 -13.040889 3.6033275 -375.26471 0 1110900 -375.26498 -375.26498 -1.0967633 -1.8246224 -0.90194542 -0.56372207 -375.26498 0 1111000 -375.26498 -375.26498 -0.037633109 -0.014420958 -0.0019177683 -0.0965606 -375.26498 0 1111100 -375.26498 -375.26498 0.080965612 0.035456645 -0.14840624 0.35584643 -375.26498 0 1111200 -375.26498 -375.26498 0.0013068371 5.8645726e-05 0.0023316823 0.0015301834 -375.26498 0 1111300 -375.26498 -375.26498 -3.7058054e-07 2.0357948e-06 -1.2259909e-06 -1.9215455e-06 -375.26498 0 1111400 -375.26498 -375.26498 9.6888251e-10 2.0022124e-09 8.8476552e-09 -7.94322e-09 -375.26498 0 1111416 -375.26498 -375.26498 7.0872664e-09 1.8105388e-08 1.113125e-08 -7.9748384e-09 -375.26498 0 Loop time of 0.954993 on 1 procs for 839 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 = -375.110177147 -375.264982981 -375.264982981 Force two-norm initial, final = 2.57024 3.22437e-11 Force max component initial, final = 1.96659 2.35208e-11 Final line search alpha, max atom move = 1 2.35208e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86845 | 0.86845 | 0.86845 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 1.97 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.10 Other | | 0.06661 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17572 ave 17572 max 17572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17572 Ave neighs/atom = 151.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111416 -375.1801 -375.1801 -405.31056 444.35748 -27.477989 -1632.8112 -375.1801 0 1111500 -375.36022 -375.36022 -146.07699 -53.933813 -261.80912 -122.48804 -375.36022 0 1111600 -375.36545 -375.36545 -4.687807 -5.6874473 -9.0263792 0.65040553 -375.36545 0 1111700 -375.36647 -375.36647 -3.8384392 -4.6312309 -2.3991743 -4.4849124 -375.36647 0 1111800 -375.36654 -375.36654 5.3237953 4.6655332 5.8175124 5.4883402 -375.36654 0 1111900 -375.36656 -375.36656 -0.24523392 -0.11658957 -0.30572605 -0.31338615 -375.36656 0 1112000 -375.36656 -375.36656 -0.024749481 -0.058580416 0.0025722931 -0.018240319 -375.36656 0 1112100 -375.36656 -375.36656 -0.0021023235 -0.00037246373 -0.0018785849 -0.0040559219 -375.36656 0 1112200 -375.36656 -375.36656 -6.5377325e-06 -4.7640907e-05 8.3713671e-05 -5.5685961e-05 -375.36656 0 1112202 -375.36656 -375.36656 4.4279917e-05 6.2069275e-07 5.2702888e-05 7.9516172e-05 -375.36656 0 Loop time of 0.918979 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.180100232 -375.366557117 -375.366557117 Force two-norm initial, final = 2.74022 1.25705e-07 Force max component initial, final = 2.12133 1.03487e-07 Final line search alpha, max atom move = 1 1.03487e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.809 | 0.809 | 0.809 | 0.0 | 88.03 Neigh | 0.028729 | 0.028729 | 0.028729 | 0.0 | 3.13 Comm | 0.018288 | 0.018288 | 0.018288 | 0.0 | 1.99 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.10 Other | | 0.06191 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17492 ave 17492 max 17492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17492 Ave neighs/atom = 150.793 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112202 -375.32892 -375.32892 -323.5859 426.69967 -105.08998 -1292.3674 -375.32892 0 1112300 -375.54344 -375.54344 -63.961297 -67.480138 -8.4051693 -115.99858 -375.54344 0 1112400 -375.54592 -375.54592 -3.284802 1.8548488 -15.721845 4.0125905 -375.54592 0 1112500 -375.54595 -375.54595 -0.37708511 -0.88005902 0.38086918 -0.63206548 -375.54595 0 1112600 -375.54595 -375.54595 0.0048625239 0.020763445 -0.016239198 0.010063324 -375.54595 0 1112689 -375.54595 -375.54595 0.00040295825 0.0021530952 0.0018955644 -0.0028397848 -375.54595 0 Loop time of 0.564265 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.328917425 -375.5459543 -375.5459543 Force two-norm initial, final = 2.49692 8.00312e-06 Force max component initial, final = 1.67375 3.67993e-06 Final line search alpha, max atom move = 1 3.67993e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51403 | 0.51403 | 0.51403 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011018 | 0.011018 | 0.011018 | 0.0 | 1.95 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.10 Other | | 0.03858 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112689 -375.51356 -375.51356 49.980826 970.98058 -203.159 -617.8791 -375.51356 0 1112700 -375.69389 -375.69389 37.422601 107.88975 -10.205776 14.583831 -375.69389 0 1112800 -375.73143 -375.73143 -44.140645 18.722655 -48.081913 -103.06268 -375.73143 0 1112900 -375.73221 -375.73221 2.8926417 4.2956826 8.8204915 -4.438249 -375.73221 0 1113000 -375.73228 -375.73228 5.1635482 10.980796 0.30352971 4.2063189 -375.73228 0 1113100 -375.73228 -375.73228 0.024527343 -0.019262871 0.047604949 0.045239951 -375.73228 0 1113200 -375.73228 -375.73228 0.0038439212 0.010624427 0.018550219 -0.017642882 -375.73228 0 1113300 -375.73228 -375.73228 0.00027847043 0.00043463706 0.00014990779 0.00025086643 -375.73228 0 1113400 -375.73228 -375.73228 4.4086089e-05 5.104334e-05 4.8357934e-05 3.2856994e-05 -375.73228 0 1113500 -375.73228 -375.73228 4.5762256e-08 2.6233262e-07 -7.9642508e-08 -4.5403348e-08 -375.73228 0 1113559 -375.73228 -375.73228 -6.7030572e-10 -5.0571919e-11 1.2851937e-09 -3.245539e-09 -375.73228 0 Loop time of 0.983719 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.513562227 -375.732284257 -375.732284257 Force two-norm initial, final = 2.33944 5.91485e-12 Force max component initial, final = 1.25593 4.19717e-12 Final line search alpha, max atom move = 1 4.19717e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89634 | 0.89634 | 0.89634 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018428 | 0.018428 | 0.018428 | 0.0 | 1.87 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.10 Other | | 0.06777 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17658 ave 17658 max 17658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17658 Ave neighs/atom = 152.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113559 -375.7074 -375.7074 114.81451 565.98014 -252.45014 30.913517 -375.7074 0 1113600 -375.93255 -375.93255 53.455404 -250.92622 145.26116 266.03127 -375.93255 0 1113700 -375.9475 -375.9475 -39.415787 112.11555 -185.10068 -45.262225 -375.9475 0 1113800 -375.95032 -375.95032 27.86238 21.676871 44.5684 17.34187 -375.95032 0 1113900 -375.95035 -375.95035 -2.358528 -3.0251898 -1.2796653 -2.7707289 -375.95035 0 1114000 -375.95035 -375.95035 0.05164982 0.2650055 -0.35381639 0.24376034 -375.95035 0 1114100 -375.95035 -375.95035 -0.0012552112 -0.0011882062 -0.0020325711 -0.00054485638 -375.95035 0 1114125 -375.95035 -375.95035 0.0017540774 -0.00077213272 0.0037046075 0.0023297575 -375.95035 0 Loop time of 0.669589 on 1 procs for 566 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 = -375.707397577 -375.950352662 -375.950352662 Force two-norm initial, final = 1.98735 5.90704e-06 Force max component initial, final = 0.731298 4.79627e-06 Final line search alpha, max atom move = 1 4.79627e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59007 | 0.59007 | 0.59007 | 0.0 | 88.12 Neigh | 0.02005 | 0.02005 | 0.02005 | 0.0 | 2.99 Comm | 0.013216 | 0.013216 | 0.013216 | 0.0 | 1.97 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.10 Other | | 0.04548 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17614 ave 17614 max 17614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17614 Ave neighs/atom = 151.845 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114125 -375.95926 -375.95926 -343.95112 -800.13606 -531.78419 300.0669 -375.95926 0 1114200 -376.1679 -376.1679 -35.495582 -35.902822 -71.96748 1.3835559 -376.1679 0 1114300 -376.16983 -376.16983 58.753869 88.010418 143.27058 -55.019388 -376.16983 0 1114400 -376.17009 -376.17009 -0.42050007 -0.80028888 1.0715081 -1.5327195 -376.17009 0 1114500 -376.17009 -376.17009 -0.22661309 -0.18735285 -0.25840407 -0.23408234 -376.17009 0 1114600 -376.17009 -376.17009 0.00034130416 0.00022706837 0.00017829717 0.00061854694 -376.17009 0 1114700 -376.17009 -376.17009 -4.1521586e-05 -4.9807663e-05 2.8700818e-05 -0.00010345791 -376.17009 0 1114800 -376.17009 -376.17009 6.720375e-07 4.5008638e-07 -9.7519998e-08 1.6635461e-06 -376.17009 0 1114900 -376.17009 -376.17009 -6.3321482e-09 -3.5661822e-08 -1.5673123e-09 1.823269e-08 -376.17009 0 1114986 -376.17009 -376.17009 3.1203272e-09 1.6681847e-09 3.3422674e-09 4.3505297e-09 -376.17009 0 Loop time of 1.00351 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 = -375.959262805 -376.170086679 -376.170086679 Force two-norm initial, final = 2.09605 7.96024e-12 Force max component initial, final = 1.03491 5.61113e-12 Final line search alpha, max atom move = 1 5.61113e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90954 | 0.90954 | 0.90954 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018414 | 0.018414 | 0.018414 | 0.0 | 1.84 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.10 Other | | 0.07441 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114986 -376.1758 -376.1758 85.161574 -569.49201 -219.73267 1044.7094 -376.1758 0 1115000 -376.33525 -376.33525 -19.661604 321.20899 -491.82025 111.62645 -376.33525 0 1115100 -376.35913 -376.35913 27.751422 16.594301 19.158157 47.501807 -376.35913 0 1115200 -376.35946 -376.35946 0.31115111 0.94081585 -0.029601355 0.022238819 -376.35946 0 1115300 -376.35948 -376.35948 0.31062557 0.5036906 -0.66907633 1.0972624 -376.35948 0 1115400 -376.35948 -376.35948 -0.0087629552 -0.0077246174 0.0003063852 -0.018870633 -376.35948 0 1115500 -376.35948 -376.35948 -0.00028498965 -0.0027983204 0.00030050047 0.0016428509 -376.35948 0 1115600 -376.35948 -376.35948 -7.4288606e-06 7.364633e-05 -0.00017937556 8.3442646e-05 -376.35948 0 1115681 -376.35948 -376.35948 6.1980435e-06 4.9961454e-06 1.0631467e-05 2.9665178e-06 -376.35948 0 Loop time of 0.799345 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.175800989 -376.359480399 -376.359480399 Force two-norm initial, final = 2.13884 1.87455e-08 Force max component initial, final = 1.34954 1.37465e-08 Final line search alpha, max atom move = 1 1.37465e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72757 | 0.72757 | 0.72757 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015501 | 0.015501 | 0.015501 | 0.0 | 1.94 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.10 Other | | 0.05531 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115681 -376.30316 -376.30316 50.397292 -1008.3175 -156.95579 1316.4651 -376.30316 0 1115700 -376.42671 -376.42671 15.443677 334.60388 -204.23335 -84.039501 -376.42671 0 1115800 -376.45067 -376.45067 -19.098569 6.0849539 -32.989392 -30.391268 -376.45067 0 1115900 -376.45104 -376.45104 -3.5802555 2.0225625 -2.7049266 -10.058402 -376.45104 0 1116000 -376.45107 -376.45107 -0.30514633 0.27940118 -1.3275643 0.13272412 -376.45107 0 1116100 -376.45107 -376.45107 -0.0033570178 -0.084296764 0.10079658 -0.026570874 -376.45107 0 1116188 -376.45107 -376.45107 -0.0055146887 -0.004113929 -0.0090459312 -0.0033842058 -376.45107 0 Loop time of 0.579856 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.30316008 -376.451068035 -376.451068035 Force two-norm initial, final = 2.4448 1.36623e-05 Force max component initial, final = 1.701 1.17005e-05 Final line search alpha, max atom move = 1 1.17005e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52648 | 0.52648 | 0.52648 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011452 | 0.011452 | 0.011452 | 0.0 | 1.97 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.10 Other | | 0.04122 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116188 -376.39678 -376.39678 41.594902 -1188.5224 35.862331 1277.4448 -376.39678 0 1116200 -376.4674 -376.4674 303.84065 319.47211 310.66788 281.38195 -376.4674 0 1116300 -376.50128 -376.50128 19.187898 -0.74785197 35.000615 23.310932 -376.50128 0 1116400 -376.50212 -376.50212 8.2116406 10.395711 6.5974408 7.6417703 -376.50212 0 1116500 -376.50213 -376.50213 -0.0029737862 -0.0047531383 0.047951366 -0.052119586 -376.50213 0 1116556 -376.50213 -376.50213 -0.0032470497 -0.0026946397 0.00077984934 -0.0078263589 -376.50213 0 Loop time of 0.42835 on 1 procs for 368 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 = -376.396784724 -376.502134784 -376.502134784 Force two-norm initial, final = 2.41637 1.29278e-05 Force max component initial, final = 1.65158 1.00964e-05 Final line search alpha, max atom move = 1 1.00964e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3862 | 0.3862 | 0.3862 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078666 | 0.0078666 | 0.0078666 | 0.0 | 1.84 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.10 Other | | 0.03377 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17688 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 152.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116556 -376.49411 -376.49411 -137.01169 -45.950018 -409.13677 44.051718 -376.49411 0 1116600 -376.51371 -376.51371 30.65034 28.300821 36.902319 26.747882 -376.51371 0 1116700 -376.51463 -376.51463 -3.8351045 -6.5450591 -0.77636812 -4.1838863 -376.51463 0 1116800 -376.51464 -376.51464 1.6448924 1.1955229 1.4059373 2.333217 -376.51464 0 1116900 -376.51464 -376.51464 -0.00429499 -0.090517457 0.22810122 -0.15046874 -376.51464 0 1116998 -376.51464 -376.51464 0.0004005274 0.0011287179 0.0003162914 -0.0002434271 -376.51464 0 Loop time of 0.505515 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.494113732 -376.514644868 -376.514644868 Force two-norm initial, final = 0.775201 6.45283e-06 Force max component initial, final = 0.52816 1.88503e-06 Final line search alpha, max atom move = 1 1.88503e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46014 | 0.46014 | 0.46014 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096257 | 0.0096257 | 0.0096257 | 0.0 | 1.90 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.10 Other | | 0.03518 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116998 -376.47726 -376.47726 -122.6689 -1150.2455 186.44546 595.7933 -376.47726 0 1117000 -376.48167 -376.48167 -404.16326 -81.963518 -564.2826 -566.24367 -376.48167 0 1117100 -376.54192 -376.54192 -19.588426 -40.837972 6.6691435 -24.59645 -376.54192 0 1117200 -376.54227 -376.54227 6.117977 10.781795 10.197037 -2.6249008 -376.54227 0 1117300 -376.54227 -376.54227 0.5337349 0.96392256 1.0212438 -0.38396162 -376.54227 0 1117400 -376.54227 -376.54227 -0.13878159 -0.14599389 -0.084091476 -0.18625941 -376.54227 0 1117500 -376.54227 -376.54227 0.0061288517 0.0032004324 0.0083949384 0.0067911842 -376.54227 0 1117600 -376.54227 -376.54227 -3.6963981e-05 -1.9932544e-05 -4.4680974e-05 -4.6278425e-05 -376.54227 0 1117700 -376.54227 -376.54227 3.0987838e-07 3.757406e-07 3.2692899e-09 5.5062527e-07 -376.54227 0 1117722 -376.54227 -376.54227 3.6543223e-08 5.1468571e-08 -5.557149e-08 1.1373259e-07 -376.54227 0 Loop time of 0.837503 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.477257973 -376.542272169 -376.542272169 Force two-norm initial, final = 1.87779 2.11603e-10 Force max component initial, final = 1.48493 1.46397e-10 Final line search alpha, max atom move = 1 1.46397e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76054 | 0.76054 | 0.76054 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015865 | 0.015865 | 0.015865 | 0.0 | 1.89 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.10 Other | | 0.0601 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117722 -376.56652 -376.56652 -391.78899 -798.02424 113.66423 -491.00696 -376.56652 0 1117800 -376.62097 -376.62097 11.940574 19.630283 0.011319258 16.180119 -376.62097 0 1117900 -376.62115 -376.62115 -8.5804922 3.9685448 -9.838426 -19.871595 -376.62115 0 1118000 -376.62116 -376.62116 -0.98348773 -0.027797629 -1.7687158 -1.1539498 -376.62116 0 1118100 -376.62116 -376.62116 -0.13882859 -0.1884189 -0.13138858 -0.096678287 -376.62116 0 1118200 -376.62116 -376.62116 -0.00014187614 -0.0010238003 -0.00038551978 0.00098369168 -376.62116 0 1118300 -376.62116 -376.62116 -8.8388914e-07 -1.6875768e-06 -1.7866282e-07 -7.8542778e-07 -376.62116 0 1118373 -376.62116 -376.62116 -1.4238105e-08 -2.4145875e-08 -3.183086e-08 1.326242e-08 -376.62116 0 Loop time of 0.758801 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.566517692 -376.62116448 -376.62116448 Force two-norm initial, final = 1.48547 1.02271e-10 Force max component initial, final = 1.02858 4.09233e-11 Final line search alpha, max atom move = 1 4.09233e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68651 | 0.68651 | 0.68651 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014346 | 0.014346 | 0.014346 | 0.0 | 1.89 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0036983 | 0.0036983 | 0.0036983 | 0.0 | 0.49 Other | | 0.05412 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17782 ave 17782 max 17782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17782 Ave neighs/atom = 153.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118373 -376.73568 -376.73568 -293.33718 518.89414 -174.60022 -1224.3055 -376.73568 0 1118400 -376.78276 -376.78276 -376.25701 -40.576012 -234.10096 -854.09406 -376.78276 0 1118500 -376.7867 -376.7867 0.50682496 1.0198041 -0.74385559 1.2445263 -376.7867 0 1118600 -376.78674 -376.78674 0.83197047 -1.3531224 3.8340308 0.015002963 -376.78674 0 1118700 -376.78674 -376.78674 0.95762264 -0.65662879 1.2508785 2.2786182 -376.78674 0 1118800 -376.78674 -376.78674 0.21504237 0.032490389 0.28874084 0.32389589 -376.78674 0 1118900 -376.78674 -376.78674 0.027477252 -0.030995905 0.052453419 0.060974242 -376.78674 0 1119000 -376.78674 -376.78674 0.0020364576 0.0033598246 -0.0027968024 0.0055463506 -376.78674 0 1119100 -376.78674 -376.78674 0.0010745709 0.0018700647 -0.00048904436 0.0018426923 -376.78674 0 1119200 -376.78674 -376.78674 -1.2104585e-07 8.348031e-07 3.4745766e-07 -1.5453983e-06 -376.78674 0 1119281 -376.78674 -376.78674 5.6659672e-09 -1.5736392e-08 1.859308e-08 1.4141213e-08 -376.78674 0 Loop time of 1.06939 on 1 procs for 908 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 = -376.735682591 -376.78673802 -376.78673802 Force two-norm initial, final = 1.92707 3.86139e-11 Force max component initial, final = 1.57497 2.38926e-11 Final line search alpha, max atom move = 1 2.38926e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97154 | 0.97154 | 0.97154 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019797 | 0.019797 | 0.019797 | 0.0 | 1.85 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.10 Other | | 0.07682 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17792 Ave neighs/atom = 153.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119281 -376.9132 -376.9132 -378.49054 975.10039 -101.06371 -2009.5083 -376.9132 0 1119300 -376.97554 -376.97554 302.43372 212.53554 248.36729 446.39833 -376.97554 0 1119400 -376.99057 -376.99057 -7.5145388 -2.0540665 -9.9119049 -10.577645 -376.99057 0 1119500 -376.99107 -376.99107 2.8507991 19.342843 -12.479582 1.6891367 -376.99107 0 1119600 -376.99113 -376.99113 -0.99804711 -4.377834 2.0316607 -0.64796798 -376.99113 0 1119700 -376.99113 -376.99113 0.67789057 -0.28241906 0.64836922 1.6677215 -376.99113 0 1119800 -376.99114 -376.99114 0.045349467 0.038084215 0.034298994 0.063665192 -376.99114 0 1119900 -376.99114 -376.99114 0.0076575465 0.0065860656 -0.002403717 0.018790291 -376.99114 0 1120000 -376.99114 -376.99114 -0.0053450546 -0.0054215162 -0.0034889239 -0.0071247238 -376.99114 0 1120100 -376.99114 -376.99114 6.5846534e-08 3.686461e-07 -8.2287431e-07 6.5176781e-07 -376.99114 0 1120200 -376.99114 -376.99114 -7.4841394e-10 6.6396186e-09 -5.3628005e-09 -3.5220599e-09 -376.99114 0 1120243 -376.99114 -376.99114 3.7027065e-09 1.0620322e-10 3.6916477e-09 7.3102688e-09 -376.99114 0 Loop time of 1.12601 on 1 procs for 962 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 = -376.913195952 -376.991135089 -376.991135089 Force two-norm initial, final = 3.00361 1.07608e-11 Force max component initial, final = 2.5819 9.42871e-12 Final line search alpha, max atom move = 1 9.42871e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0146 | 1.0146 | 1.0146 | 0.0 | 90.10 Neigh | 0.009742 | 0.009742 | 0.009742 | 0.0 | 0.87 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 1.92 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.11 Other | | 0.07862 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17894 ave 17894 max 17894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17894 Ave neighs/atom = 154.259 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120243 -377.0017 -377.0017 126.04493 2503.1304 165.98416 -2290.9798 -377.0017 0 1120300 -377.16698 -377.16698 22.082334 144.51757 -175.86991 97.599341 -377.16698 0 1120400 -377.1727 -377.1727 3.5977365 -78.865722 122.5287 -32.869764 -377.1727 0 1120500 -377.17393 -377.17393 8.1008489 40.65402 1.3390637 -17.690537 -377.17393 0 1120600 -377.17415 -377.17415 2.6640648 1.4999017 4.1829001 2.3093927 -377.17415 0 1120700 -377.17416 -377.17416 -0.86256607 -1.3080933 0.15136722 -1.4309721 -377.17416 0 1120800 -377.17416 -377.17416 -0.021798113 -0.1523035 -0.078535 0.16544416 -377.17416 0 1120900 -377.17416 -377.17416 -0.026033669 -0.0035553817 0.061738388 -0.13628401 -377.17416 0 1121000 -377.17416 -377.17416 -0.033525115 -0.020390128 -0.026278068 -0.053907149 -377.17416 0 1121100 -377.17416 -377.17416 -9.2996328e-05 3.9397299e-05 -0.00028666519 -3.1721094e-05 -377.17416 0 1121200 -377.17416 -377.17416 2.7450815e-07 -2.3183355e-07 -2.2699229e-06 3.3252809e-06 -377.17416 0 1121300 -377.17416 -377.17416 1.8946402e-10 -1.8972378e-10 -2.1908773e-09 2.9489931e-09 -377.17416 0 1121316 -377.17416 -377.17416 -1.8755747e-09 -5.5240099e-09 -1.3112122e-08 1.3009408e-08 -377.17416 0 Loop time of 1.28974 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 = -377.001697313 -377.174155763 -377.174155763 Force two-norm initial, final = 4.47054 2.50532e-11 Force max component initial, final = 3.21185 1.681e-11 Final line search alpha, max atom move = 1 1.681e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.135 | 1.135 | 1.135 | 0.0 | 88.01 Neigh | 0.040868 | 0.040868 | 0.040868 | 0.0 | 3.17 Comm | 0.025465 | 0.025465 | 0.025465 | 0.0 | 1.97 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.10 Other | | 0.08683 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 78 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121316 -377.06695 -377.06695 351.4288 2624.7436 142.81043 -1713.2677 -377.06695 0 1121400 -377.29548 -377.29548 82.455298 -30.542121 116.75996 161.14806 -377.29548 0 1121500 -377.29911 -377.29911 -89.851091 -113.40873 -92.994643 -63.149904 -377.29911 0 1121600 -377.29939 -377.29939 -4.0568158 -5.4951277 -10.322086 3.6467661 -377.29939 0 1121700 -377.29943 -377.29943 0.29105028 0.16971144 0.3874065 0.31603289 -377.29943 0 1121800 -377.29943 -377.29943 -0.00016780167 0.00030367914 0.00056973286 -0.001376817 -377.29943 0 1121900 -377.29943 -377.29943 -5.8572606e-05 -0.00011217289 0.00029805445 -0.00036159938 -377.29943 0 1122000 -377.29943 -377.29943 -1.150691e-07 -2.8920222e-06 4.1506898e-06 -1.6038749e-06 -377.29943 0 1122100 -377.29943 -377.29943 -1.4194147e-08 -2.714098e-08 -1.7213729e-08 1.7722671e-09 -377.29943 0 1122187 -377.29943 -377.29943 2.4610725e-09 3.030292e-09 1.8783779e-10 4.1650876e-09 -377.29943 0 Loop time of 1.03695 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.066948612 -377.299429122 -377.299429122 Force two-norm initial, final = 4.20703 9.06395e-12 Force max component initial, final = 3.36545 5.3723e-12 Final line search alpha, max atom move = 1 5.3723e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90184 | 0.90184 | 0.90184 | 0.0 | 86.97 Neigh | 0.04215 | 0.04215 | 0.04215 | 0.0 | 4.06 Comm | 0.020064 | 0.020064 | 0.020064 | 0.0 | 1.93 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.004926 | 0.004926 | 0.004926 | 0.0 | 0.48 Other | | 0.06779 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17758 ave 17758 max 17758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17758 Ave neighs/atom = 153.086 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122187 -376.91427 -376.91427 1356.9477 3498.262 696.02477 -123.44362 -376.91427 0 1122200 -377.15572 -377.15572 -247.26483 411.77929 -1325.1845 171.61075 -377.15572 0 1122300 -377.20538 -377.20538 8.8631491 -11.864145 59.340526 -20.886934 -377.20538 0 1122400 -377.20625 -377.20625 -1.9505102 -2.2783062 -6.3641365 2.7909122 -377.20625 0 1122500 -377.20626 -377.20626 0.82839392 0.13114824 -1.0389991 3.3930326 -377.20626 0 1122600 -377.20626 -377.20626 -0.0049720326 -0.032106374 0.0066570142 0.010533262 -377.20626 0 1122654 -377.20626 -377.20626 -0.0003762846 -8.9420817e-05 -0.0005053867 -0.00053404629 -377.20626 0 Loop time of 0.541082 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.91426564 -377.206258976 -377.206258976 Force two-norm initial, final = 4.82509 1.15116e-06 Force max component initial, final = 4.48373 6.86421e-07 Final line search alpha, max atom move = 1 6.86421e-07 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49385 | 0.49385 | 0.49385 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099995 | 0.0099995 | 0.0099995 | 0.0 | 1.85 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.11 Other | | 0.03658 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17962 ave 17962 max 17962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17962 Ave neighs/atom = 154.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122654 -376.57726 -376.57726 1848.4831 2617.0467 1104.4571 1823.9453 -376.57726 0 1122700 -376.89525 -376.89525 -257.65588 -56.743209 -346.236 -369.98843 -376.89525 0 1122800 -376.90712 -376.90712 5.8392814 -31.420176 7.1166989 41.821322 -376.90712 0 1122900 -376.9085 -376.9085 -1.0411554 -7.5542398 2.8961287 1.5346449 -376.9085 0 1123000 -376.90852 -376.90852 -1.4318553 0.62740042 -0.82062587 -4.1023403 -376.90852 0 1123100 -376.90852 -376.90852 1.9961146 0.91616505 2.4952751 2.5769038 -376.90852 0 1123200 -376.90852 -376.90852 0.011761179 0.052160921 0.02135785 -0.038235235 -376.90852 0 1123300 -376.90852 -376.90852 0.012394252 0.0038164532 0.010204665 0.023161639 -376.90852 0 1123400 -376.90852 -376.90852 -1.0236204e-06 -4.891388e-06 1.2867528e-05 -1.1047001e-05 -376.90852 0 1123500 -376.90852 -376.90852 -3.0353435e-08 2.7709852e-09 4.2481022e-08 -1.3631231e-07 -376.90852 0 1123544 -376.90852 -376.90852 -9.7452507e-09 -1.4077259e-08 -9.1912588e-09 -5.9672343e-09 -376.90852 0 Loop time of 1.04691 on 1 procs for 890 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 = -376.577256097 -376.908522802 -376.908522802 Force two-norm initial, final = 4.71912 2.50855e-11 Force max component initial, final = 3.35927 1.80933e-11 Final line search alpha, max atom move = 1 1.80933e-11 Iterations, force evaluations = 890 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95428 | 0.95428 | 0.95428 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019423 | 0.019423 | 0.019423 | 0.0 | 1.86 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.10 Other | | 0.07201 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17954 ave 17954 max 17954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17954 Ave neighs/atom = 154.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123544 -376.1679 -376.1679 1975.1096 1412.9039 1266.9247 3245.5003 -376.1679 0 1123600 -376.55624 -376.55624 308.63859 263.02671 354.49314 308.39592 -376.55624 0 1123700 -376.57136 -376.57136 34.957782 38.289231 6.7391366 59.844979 -376.57136 0 1123800 -376.57246 -376.57246 -7.0563633 -12.788503 -1.2805095 -7.1000773 -376.57246 0 1123900 -376.57258 -376.57258 0.017218121 -0.020247312 0.21056601 -0.13866434 -376.57258 0 1124000 -376.57258 -376.57258 -0.025850326 -0.19908506 0.073362501 0.048171582 -376.57258 0 1124100 -376.57258 -376.57258 0.00075150639 0.00087416914 0.0010294812 0.00035086887 -376.57258 0 1124200 -376.57258 -376.57258 -1.4106437e-05 -5.6548196e-05 -3.8280343e-05 5.2509229e-05 -376.57258 0 1124300 -376.57258 -376.57258 -2.3258783e-07 1.4266004e-07 4.9441035e-07 -1.3348339e-06 -376.57258 0 1124388 -376.57258 -376.57258 8.7213e-09 1.2191705e-08 7.416549e-09 6.5556464e-09 -376.57258 0 Loop time of 1.02133 on 1 procs for 844 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 = -376.167899321 -376.572579468 -376.572579468 Force two-norm initial, final = 5.31009 2.0662e-11 Force max component initial, final = 4.17154 1.57392e-11 Final line search alpha, max atom move = 1 1.57392e-11 Iterations, force evaluations = 844 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89182 | 0.89182 | 0.89182 | 0.0 | 87.32 Neigh | 0.039928 | 0.039928 | 0.039928 | 0.0 | 3.91 Comm | 0.020602 | 0.020602 | 0.020602 | 0.0 | 2.02 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.10 Other | | 0.06782 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17944 ave 17944 max 17944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17944 Ave neighs/atom = 154.69 Neighbor list builds = 78 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124388 -375.99104 -375.99104 1592.243 333.8661 778.22354 3664.6392 -375.99104 0 1124400 -376.25956 -376.25956 -96.126612 42.17365 -138.20308 -192.35041 -376.25956 0 1124500 -376.33438 -376.33438 -81.774853 -145.05338 -30.820662 -69.450513 -376.33438 0 1124600 -376.33733 -376.33733 -16.476732 -58.405645 30.035851 -21.060402 -376.33733 0 1124700 -376.33755 -376.33755 -2.9554993 -4.6988924 -3.4624764 -0.70512926 -376.33755 0 1124800 -376.33756 -376.33756 0.065818026 0.018023586 0.17902291 0.00040758245 -376.33756 0 1124900 -376.33756 -376.33756 0.050111297 0.17219109 0.07433041 -0.096187609 -376.33756 0 1125000 -376.33756 -376.33756 0.055358685 0.078734887 0.055725722 0.031615446 -376.33756 0 1125100 -376.33756 -376.33756 0.059231499 0.1405386 0.0649097 -0.027753801 -376.33756 0 1125200 -376.33756 -376.33756 5.4646452e-05 9.0597422e-05 8.7037166e-05 -1.369523e-05 -376.33756 0 1125289 -376.33756 -376.33756 -6.3276118e-08 -1.6525416e-06 -8.4634417e-07 2.3090574e-06 -376.33756 0 Loop time of 1.0876 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 = -375.991042594 -376.337558463 -376.337558463 Force two-norm initial, final = 5.3164 3.92106e-09 Force max component initial, final = 4.72168 2.96389e-09 Final line search alpha, max atom move = 1 2.96389e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95886 | 0.95886 | 0.95886 | 0.0 | 88.16 Neigh | 0.033673 | 0.033673 | 0.033673 | 0.0 | 3.10 Comm | 0.02135 | 0.02135 | 0.02135 | 0.0 | 1.96 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.10 Other | | 0.07247 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125289 -375.9363 -375.9363 1296.016 -148.66157 376.15426 3660.5553 -375.9363 0 1125300 -376.13551 -376.13551 312.79336 218.82043 688.06182 31.497823 -376.13551 0 1125400 -376.21175 -376.21175 53.163699 -8.7329986 95.455066 72.76903 -376.21175 0 1125500 -376.22578 -376.22578 -37.945295 -53.622067 -48.230918 -11.982901 -376.22578 0 1125600 -376.22623 -376.22623 -2.019986 -9.4041606 3.6247747 -0.280572 -376.22623 0 1125700 -376.22626 -376.22626 0.78956166 0.44176177 1.0538336 0.87308956 -376.22626 0 1125800 -376.22626 -376.22626 -0.0041982744 0.017387342 -0.019790027 -0.010192139 -376.22626 0 1125900 -376.22626 -376.22626 0.0068212616 0.024598257 0.0099849204 -0.014119393 -376.22626 0 1126000 -376.22626 -376.22626 1.9901203e-05 0.00094117463 -0.00027886606 -0.00060260497 -376.22626 0 1126100 -376.22626 -376.22626 7.6815127e-09 2.7467858e-08 -5.4395252e-08 4.9971932e-08 -376.22626 0 1126149 -376.22626 -376.22626 -3.6190973e-09 -2.1369835e-08 1.1067444e-08 -5.5490147e-10 -376.22626 0 Loop time of 1.01993 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.936299878 -376.226257772 -376.226257772 Force two-norm initial, final = 5.14331 6.43346e-11 Force max component initial, final = 4.72618 2.78774e-11 Final line search alpha, max atom move = 1 2.78774e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88702 | 0.88702 | 0.88702 | 0.0 | 86.97 Neigh | 0.040924 | 0.040924 | 0.040924 | 0.0 | 4.01 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 2.14 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.11 Other | | 0.06883 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17412 ave 17412 max 17412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17412 Ave neighs/atom = 150.103 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126149 -376.02421 -376.02421 489.0964 -717.90569 -154.54755 2339.7425 -376.02421 0 1126200 -376.14572 -376.14572 -47.968616 -156.9631 74.255885 -61.198634 -376.14572 0 1126300 -376.1478 -376.1478 -8.7017915 2.1755885 -1.755505 -26.525458 -376.1478 0 1126400 -376.14792 -376.14792 -5.2960424 -10.008134 -10.729749 4.8497558 -376.14792 0 1126500 -376.14793 -376.14793 -0.74589695 -0.33713159 -1.0943432 -0.80621609 -376.14793 0 1126600 -376.14793 -376.14793 -0.20432649 -0.25201174 -0.15861246 -0.20235527 -376.14793 0 1126700 -376.14793 -376.14793 -0.0021706932 -0.0056159791 0.0048021787 -0.005698279 -376.14793 0 1126721 -376.14793 -376.14793 0.00017863959 0.00021512308 8.1057938e-05 0.00023973776 -376.14793 0 Loop time of 0.650804 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.024214699 -376.147929096 -376.147929096 Force two-norm initial, final = 3.48384 1.01853e-06 Force max component initial, final = 3.03626 3.10588e-07 Final line search alpha, max atom move = 1 3.10588e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58753 | 0.58753 | 0.58753 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012305 | 0.012305 | 0.012305 | 0.0 | 1.89 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.09 Other | | 0.05024 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126721 -375.94243 -375.94243 232.7297 -694.7325 -275.49284 1668.4144 -375.94243 0 1126800 -376.02918 -376.02918 49.607328 64.171679 135.88985 -51.239542 -376.02918 0 1126900 -376.02984 -376.02984 -0.51564011 3.9248982 -2.5711864 -2.9006321 -376.02984 0 1127000 -376.02985 -376.02985 0.46832697 0.41896326 0.48907773 0.49693993 -376.02985 0 1127100 -376.02985 -376.02985 2.7102112 3.5811547 2.3044536 2.2450251 -376.02985 0 1127200 -376.02985 -376.02985 8.6272582e-05 -0.0045064945 -0.0012947079 0.0060600202 -376.02985 0 1127300 -376.02985 -376.02985 -0.00019948684 -0.00010897175 -0.00047436626 -1.5122505e-05 -376.02985 0 1127400 -376.02985 -376.02985 -7.234143e-06 -6.453307e-06 -1.152247e-05 -3.7266521e-06 -376.02985 0 1127500 -376.02985 -376.02985 2.2436555e-08 1.4392892e-08 8.3508716e-09 4.45659e-08 -376.02985 0 1127538 -376.02985 -376.02985 1.2748522e-09 1.3771779e-09 6.480121e-10 1.7993665e-09 -376.02985 0 Loop time of 0.929582 on 1 procs for 817 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 = -375.942431425 -376.029850746 -376.029850746 Force two-norm initial, final = 2.65034 7.45541e-12 Force max component initial, final = 2.16685 2.40263e-12 Final line search alpha, max atom move = 1 2.40263e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84681 | 0.84681 | 0.84681 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0173 | 0.0173 | 0.0173 | 0.0 | 1.86 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.10 Other | | 0.06439 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17572 ave 17572 max 17572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17572 Ave neighs/atom = 151.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127538 -375.78489 -375.78489 211.42152 -263.09977 -123.32577 1020.6901 -375.78489 0 1127600 -375.84548 -375.84548 68.555491 -1.2251164 122.41397 84.477615 -375.84548 0 1127700 -375.84617 -375.84617 -10.960217 -24.193636 -7.6169706 -1.0700441 -375.84617 0 1127800 -375.84638 -375.84638 -3.263911 -3.280638 -1.5410583 -4.9700366 -375.84638 0 1127900 -375.84638 -375.84638 -0.0036832095 -0.0018434118 0.022584229 -0.031790446 -375.84638 0 1128000 -375.84638 -375.84638 -0.01531051 -0.0065643336 -0.050181808 0.010814612 -375.84638 0 1128100 -375.84638 -375.84638 -0.0089390809 -0.002328338 -0.031909042 0.0074201372 -375.84638 0 1128200 -375.84638 -375.84638 -0.00072820273 -0.00067453513 -0.0013737482 -0.00013632491 -375.84638 0 1128204 -375.84638 -375.84638 -0.0036869334 -0.0042754535 -0.0037235715 -0.0030617753 -375.84638 0 Loop time of 0.758797 on 1 procs for 666 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 = -375.784894969 -375.84637974 -375.84637974 Force two-norm initial, final = 1.6478 1.02128e-05 Force max component initial, final = 1.32593 5.55095e-06 Final line search alpha, max atom move = 1 5.55095e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6906 | 0.6906 | 0.6906 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014484 | 0.014484 | 0.014484 | 0.0 | 1.91 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.10 Other | | 0.05283 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128204 -375.50793 -375.50793 162.97185 280.4181 32.958284 175.53916 -375.50793 0 1128300 -375.6161 -375.6161 21.033184 11.04636 38.57937 13.473822 -375.6161 0 1128400 -375.61765 -375.61765 -7.6199541 -3.7894318 -15.524842 -3.5455887 -375.61765 0 1128500 -375.61778 -375.61778 -2.1014438 15.253339 -18.054409 -3.5032614 -375.61778 0 1128600 -375.61782 -375.61782 1.0684821 2.3047987 3.3804515 -2.4798039 -375.61782 0 1128700 -375.61783 -375.61783 0.0045384031 -0.0076965814 -0.0052953105 0.026607101 -375.61783 0 1128800 -375.61783 -375.61783 0.0061057381 0.0072167102 0.0067829874 0.0043175167 -375.61783 0 1128900 -375.61783 -375.61783 -0.00024112731 -0.00026590843 -0.00025757666 -0.00019989685 -375.61783 0 1128928 -375.61783 -375.61783 2.9933731e-07 1.081574e-06 -3.6569238e-06 3.4733618e-06 -375.61783 0 Loop time of 0.838863 on 1 procs for 724 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.507928751 -375.617826406 -375.617826406 Force two-norm initial, final = 0.864126 4.80135e-08 Force max component initial, final = 0.369971 1.22045e-08 Final line search alpha, max atom move = 1 1.22045e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.763 | 0.763 | 0.763 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016282 | 0.016282 | 0.016282 | 0.0 | 1.94 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.10 Other | | 0.05858 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17576 ave 17576 max 17576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17576 Ave neighs/atom = 151.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128928 -375.35953 -375.35953 119.19805 720.32616 80.671356 -443.40337 -375.35953 0 1129000 -375.50502 -375.50502 -464.01463 -353.10913 -505.89592 -533.03885 -375.50502 0 1129100 -375.50813 -375.50813 2.7899898 1.7419769 9.7399468 -3.1119542 -375.50813 0 1129200 -375.50826 -375.50826 4.0445193 0.6092777 5.0497665 6.4745137 -375.50826 0 1129300 -375.50827 -375.50827 1.2317005 1.4646363 2.0534607 0.17700452 -375.50827 0 1129400 -375.50827 -375.50827 0.21280767 0.25300276 0.13105117 0.25436908 -375.50827 0 1129500 -375.50827 -375.50827 0.097404611 0.20148092 0.060099685 0.030633228 -375.50827 0 1129600 -375.50827 -375.50827 0.021027726 0.02717848 0.046779507 -0.010874809 -375.50827 0 1129658 -375.50827 -375.50827 -0.011052325 -0.0088623496 -0.015522386 -0.0087722383 -375.50827 0 Loop time of 0.847252 on 1 procs for 730 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 = -375.359531119 -375.508269741 -375.508269741 Force two-norm initial, final = 1.42264 3.01854e-05 Force max component initial, final = 0.935937 2.01462e-05 Final line search alpha, max atom move = 1 2.01462e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77247 | 0.77247 | 0.77247 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 1.86 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.10 Other | | 0.05803 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17604 ave 17604 max 17604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17604 Ave neighs/atom = 151.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129658 -375.4199 -375.4199 -212.17665 534.21414 165.71966 -1336.4637 -375.4199 0 1129700 -375.52831 -375.52831 -309.20752 -219.55791 -567.4369 -140.62774 -375.52831 0 1129800 -375.53537 -375.53537 2.2274882 4.3724365 -0.61878839 2.9288166 -375.53537 0 1129900 -375.53543 -375.53543 2.1083104 1.4789702 2.3706265 2.4753344 -375.53543 0 1130000 -375.53543 -375.53543 0.48955724 -1.1619072 2.0919613 0.53861763 -375.53543 0 1130100 -375.53543 -375.53543 -0.01105603 0.2514398 -0.29243827 0.0078303859 -375.53543 0 1130200 -375.53543 -375.53543 0.21483634 0.30890552 0.15534715 0.18025634 -375.53543 0 1130300 -375.53543 -375.53543 -0.022525584 -0.0079932176 0.019439084 -0.079022618 -375.53543 0 1130400 -375.53543 -375.53543 0.00079585786 0.001060919 -0.00076184719 0.0020885018 -375.53543 0 1130500 -375.53543 -375.53543 2.687898e-07 1.1466567e-05 -6.558903e-06 -4.1012948e-06 -375.53543 0 1130525 -375.53543 -375.53543 2.0129948e-06 4.0368214e-06 -2.6950541e-06 4.6972169e-06 -375.53543 0 Loop time of 1.0109 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.419897051 -375.535431537 -375.535431537 Force two-norm initial, final = 2.15114 1.42942e-08 Force max component initial, final = 1.73531 6.11084e-09 Final line search alpha, max atom move = 1 6.11084e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91613 | 0.91613 | 0.91613 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 1.89 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.10 Other | | 0.07445 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130525 -375.54713 -375.54713 -96.878826 1071.595 237.78748 -1600.019 -375.54713 0 1130600 -375.66969 -375.66969 -16.715602 -42.467067 -6.9355437 -0.74419595 -375.66969 0 1130700 -375.67108 -375.67108 -1.4944647 16.867134 -17.864846 -3.4856818 -375.67108 0 1130800 -375.67132 -375.67132 2.2964489 3.3125805 2.7530785 0.82368779 -375.67132 0 1130900 -375.67132 -375.67132 0.62519879 1.6686406 0.057082326 0.14987347 -375.67132 0 1131000 -375.67132 -375.67132 0.073275682 0.065356039 0.051464951 0.10300606 -375.67132 0 1131100 -375.67132 -375.67132 0.19297759 0.25582945 0.23412578 0.088977545 -375.67132 0 1131200 -375.67132 -375.67132 0.039551098 0.11966862 0.010607036 -0.011622365 -375.67132 0 1131223 -375.67132 -375.67132 -0.020049181 -0.048343379 -0.039292808 0.027488644 -375.67132 0 Loop time of 0.846361 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.547125037 -375.67132396 -375.67132396 Force two-norm initial, final = 2.7976 9.93566e-05 Force max component initial, final = 2.07433 6.2398e-05 Final line search alpha, max atom move = 1 6.2398e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74767 | 0.74767 | 0.74767 | 0.0 | 88.34 Neigh | 0.0253 | 0.0253 | 0.0253 | 0.0 | 2.99 Comm | 0.016265 | 0.016265 | 0.016265 | 0.0 | 1.92 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.10 Other | | 0.05615 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131223 -375.70771 -375.70771 -365.77765 870.38508 218.89423 -2186.6123 -375.70771 0 1131300 -375.84707 -375.84707 -13.294638 -1.2711971 5.2142336 -43.82695 -375.84707 0 1131400 -375.84869 -375.84869 12.306194 22.613956 -0.84449528 15.149122 -375.84869 0 1131500 -375.84891 -375.84891 7.8844954 6.2095134 -1.4847398 18.928713 -375.84891 0 1131600 -375.84895 -375.84895 0.22117697 0.099672234 0.53551758 0.028341096 -375.84895 0 1131700 -375.84895 -375.84895 0.001441296 0.0012212922 0.0012572863 0.0018453095 -375.84895 0 1131800 -375.84895 -375.84895 3.690892e-05 4.7542272e-05 5.383541e-05 9.3490789e-06 -375.84895 0 1131900 -375.84895 -375.84895 6.2253558e-08 -7.0255857e-08 1.1104417e-07 1.4597236e-07 -375.84895 0 1132000 -375.84895 -375.84895 -2.6398655e-09 -2.6533317e-08 8.5907824e-09 1.0022938e-08 -375.84895 0 1132057 -375.84895 -375.84895 2.9262357e-09 6.0322235e-09 3.5367272e-09 -7.9024363e-10 -375.84895 0 Loop time of 0.957646 on 1 procs for 834 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 = -375.707706976 -375.848947005 -375.848947005 Force two-norm initial, final = 3.36081 1.13706e-11 Force max component initial, final = 2.82875 7.77757e-12 Final line search alpha, max atom move = 1 7.77757e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87084 | 0.87084 | 0.87084 | 0.0 | 90.94 Neigh | 0.0021112 | 0.0021112 | 0.0021112 | 0.0 | 0.22 Comm | 0.017821 | 0.017821 | 0.017821 | 0.0 | 1.86 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.11 Other | | 0.06564 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132057 -375.83745 -375.83745 8.6765096 1117.304 428.66872 -1519.9432 -375.83745 0 1132100 -376.01369 -376.01369 -128.0437 -115.34501 -55.865231 -212.92085 -376.01369 0 1132200 -376.01636 -376.01636 3.9021676 9.6654978 4.9809934 -2.9399885 -376.01636 0 1132300 -376.01639 -376.01639 2.0760335 0.75620484 2.9922964 2.4795991 -376.01639 0 1132400 -376.01639 -376.01639 0.095106724 0.10172115 0.12118214 0.062416877 -376.01639 0 1132419 -376.01639 -376.01639 -0.00098439498 -0.0010308539 -0.0061370169 0.0042146859 -376.01639 0 Loop time of 0.418631 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.837449051 -376.01638899 -376.01638899 Force two-norm initial, final = 2.94599 1.51096e-05 Force max component initial, final = 1.96242 7.91069e-06 Final line search alpha, max atom move = 1 7.91069e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37986 | 0.37986 | 0.37986 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076287 | 0.0076287 | 0.0076287 | 0.0 | 1.82 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.12 Other | | 0.03056 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132419 -375.96863 -375.96863 -136.83816 616.12607 122.04378 -1148.6843 -375.96863 0 1132500 -376.1878 -376.1878 -1.7357457 9.8797524 -24.763498 9.6765079 -376.1878 0 1132600 -376.18964 -376.18964 -48.023124 -21.388256 -140.05275 17.371637 -376.18964 0 1132700 -376.18971 -376.18971 6.1447442 3.7628518 8.6199651 6.0514157 -376.18971 0 1132800 -376.18971 -376.18971 -0.030308604 -0.028140092 -0.02594183 -0.036843891 -376.18971 0 1132891 -376.18971 -376.18971 0.027487937 0.022321297 0.022365886 0.037776628 -376.18971 0 Loop time of 0.559595 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.968625144 -376.189709765 -376.189709765 Force two-norm initial, final = 2.40339 6.39187e-05 Force max component initial, final = 1.4821 4.87108e-05 Final line search alpha, max atom move = 1 4.87108e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51092 | 0.51092 | 0.51092 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010154 | 0.010154 | 0.010154 | 0.0 | 1.81 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.11 Other | | 0.03783 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132891 -376.14419 -376.14419 106.91453 533.04512 71.741513 -284.04304 -376.14419 0 1132900 -376.3322 -376.3322 -44.911458 -454.08132 201.26514 118.0818 -376.3322 0 1133000 -376.356 -376.356 -3.4832902 -1.2717107 -18.40758 9.2294201 -376.356 0 1133100 -376.35684 -376.35684 7.7012963 2.5119622 28.306667 -7.714741 -376.35684 0 1133200 -376.35692 -376.35692 -0.77331269 -0.046951245 -2.7207843 0.44779746 -376.35692 0 1133300 -376.35693 -376.35693 0.11480011 -0.39626922 0.4658223 0.27484725 -376.35693 0 1133400 -376.35693 -376.35693 -0.002488036 -0.035702657 -0.0051066249 0.033345174 -376.35693 0 1133500 -376.35693 -376.35693 -0.00066637766 -0.0082006116 0.0068742022 -0.00067272354 -376.35693 0 1133600 -376.35693 -376.35693 -0.012649946 0.0032353372 -0.019075158 -0.022110017 -376.35693 0 1133700 -376.35693 -376.35693 -3.4613817e-06 -3.1810922e-06 -3.1276603e-06 -4.0753927e-06 -376.35693 0 1133732 -376.35693 -376.35693 -3.6618008e-06 -1.0729072e-06 -4.7636899e-06 -5.1488052e-06 -376.35693 0 Loop time of 0.965781 on 1 procs for 841 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 = -376.144192023 -376.356928996 -376.356928996 Force two-norm initial, final = 1.89676 9.37006e-09 Force max component initial, final = 0.687522 6.63165e-09 Final line search alpha, max atom move = 1 6.63165e-09 Iterations, force evaluations = 841 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87965 | 0.87965 | 0.87965 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017987 | 0.017987 | 0.017987 | 0.0 | 1.86 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.10 Other | | 0.06703 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17758 ave 17758 max 17758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17758 Ave neighs/atom = 153.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133732 -376.30084 -376.30084 52.005317 -464.91347 56.13347 564.79595 -376.30084 0 1133800 -376.50251 -376.50251 -21.414262 -49.429599 23.069689 -37.882876 -376.50251 0 1133900 -376.50405 -376.50405 26.66641 -16.330044 60.038823 36.290451 -376.50405 0 1134000 -376.50423 -376.50423 -0.60769591 -0.44703525 0.037321988 -1.4133745 -376.50423 0 1134100 -376.50423 -376.50423 -0.25831049 -0.91610584 -2.0182835 2.1594579 -376.50423 0 1134200 -376.50423 -376.50423 -0.029973058 -0.028539698 -0.048319166 -0.013060309 -376.50423 0 1134300 -376.50423 -376.50423 -0.00031031253 -0.00032003526 -0.00035805519 -0.00025284714 -376.50423 0 1134400 -376.50423 -376.50423 -3.229261e-06 -6.2025466e-06 -1.5348754e-06 -1.9503611e-06 -376.50423 0 1134500 -376.50423 -376.50423 -2.0849203e-09 7.9288291e-09 7.1969384e-10 -1.4903284e-08 -376.50423 0 1134586 -376.50423 -376.50423 -2.8506191e-09 -4.0710542e-09 -4.7668978e-09 2.8609482e-10 -376.50423 0 Loop time of 1.00733 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.300837096 -376.504229202 -376.504229202 Force two-norm initial, final = 1.95164 1.45881e-11 Force max component initial, final = 0.728366 6.14679e-12 Final line search alpha, max atom move = 1 6.14679e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90731 | 0.90731 | 0.90731 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01845 | 0.01845 | 0.01845 | 0.0 | 1.83 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.10 Other | | 0.08037 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 152.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134586 -376.4069 -376.4069 27.56591 -982.5279 3.2250169 1062.0006 -376.4069 0 1134600 -376.56789 -376.56789 -328.96911 237.97433 -1185.9859 -38.895798 -376.56789 0 1134700 -376.59393 -376.59393 -18.610543 -15.243711 -28.461278 -12.126639 -376.59393 0 1134800 -376.59477 -376.59477 -39.222577 -9.7762493 -54.44504 -53.44644 -376.59477 0 1134900 -376.59486 -376.59486 1.5373447 2.6383126 0.93240695 1.0413145 -376.59486 0 1135000 -376.59486 -376.59486 -0.48758232 -0.28526782 -0.30178054 -0.87569859 -376.59486 0 1135100 -376.59486 -376.59486 -0.10642743 -0.082439632 -0.14738692 -0.089455744 -376.59486 0 1135200 -376.59486 -376.59486 -0.061842778 -0.025734272 -0.075295569 -0.084498494 -376.59486 0 1135300 -376.59486 -376.59486 0.00032326863 -0.00054303997 0.00024366913 0.0012691767 -376.59486 0 1135400 -376.59486 -376.59486 -4.3292398e-06 -4.4005125e-06 -3.347542e-06 -5.2396648e-06 -376.59486 0 1135403 -376.59486 -376.59486 -1.3024025e-05 -3.1146507e-06 -1.8327916e-05 -1.7629509e-05 -376.59486 0 Loop time of 0.943441 on 1 procs for 817 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 = -376.406896288 -376.594861947 -376.594861947 Force two-norm initial, final = 2.4246 3.58727e-08 Force max component initial, final = 1.36907 2.36423e-08 Final line search alpha, max atom move = 1 2.36423e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85911 | 0.85911 | 0.85911 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017611 | 0.017611 | 0.017611 | 0.0 | 1.87 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.11 Other | | 0.0655 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135403 -376.47682 -376.47682 246.97892 -933.28795 -89.519102 1763.7438 -376.47682 0 1135500 -376.63391 -376.63391 48.134968 67.405646 46.175233 30.824025 -376.63391 0 1135600 -376.63508 -376.63508 7.7630466 5.2557814 1.5423646 16.490994 -376.63508 0 1135700 -376.63513 -376.63513 1.1444002 -0.87689706 9.8273448 -5.5172472 -376.63513 0 1135800 -376.63514 -376.63514 0.14530485 0.71988483 -0.29654652 0.012576247 -376.63514 0 1135900 -376.63514 -376.63514 0.031920606 0.015454331 0.037529764 0.042777724 -376.63514 0 1135933 -376.63514 -376.63514 -0.0022768293 0.0048194163 0.0022657534 -0.013915658 -376.63514 0 Loop time of 0.63461 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.476820339 -376.63513986 -376.63513986 Force two-norm initial, final = 2.88759 1.94787e-05 Force max component initial, final = 2.27396 1.78903e-05 Final line search alpha, max atom move = 1 1.78903e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56957 | 0.56957 | 0.56957 | 0.0 | 89.75 Neigh | 0.0064032 | 0.0064032 | 0.0064032 | 0.0 | 1.01 Comm | 0.011992 | 0.011992 | 0.011992 | 0.0 | 1.89 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.04595 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 12 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135933 -376.51337 -376.51337 372.25083 -1037.5 96.468679 2057.7838 -376.51337 0 1136000 -376.62654 -376.62654 93.391419 106.51599 47.800155 125.85811 -376.62654 0 1136100 -376.62782 -376.62782 -7.2548185 11.594353 -18.44829 -14.910519 -376.62782 0 1136200 -376.62785 -376.62785 -0.10994777 1.7403206 -2.1814184 0.11125459 -376.62785 0 1136300 -376.62786 -376.62786 0.0036925046 -0.050313064 0.23773471 -0.17634413 -376.62786 0 1136400 -376.62786 -376.62786 1.3115077e-05 1.2046772e-05 2.1794495e-05 5.5039659e-06 -376.62786 0 1136500 -376.62786 -376.62786 1.0481274e-07 1.3617277e-07 1.2032988e-07 5.793556e-08 -376.62786 0 1136571 -376.62786 -376.62786 3.3670798e-08 3.1341953e-08 5.0331e-08 1.933944e-08 -376.62786 0 Loop time of 0.756844 on 1 procs for 638 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.513370119 -376.627855314 -376.627855314 Force two-norm initial, final = 3.14445 8.65003e-11 Force max component initial, final = 2.65515 6.49634e-11 Final line search alpha, max atom move = 1 6.49634e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68184 | 0.68184 | 0.68184 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023498 | 0.023498 | 0.023498 | 0.0 | 3.10 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.11 Other | | 0.05056 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17754 ave 17754 max 17754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17754 Ave neighs/atom = 153.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136571 -376.54469 -376.54469 205.58439 -1073.5493 38.785723 1651.5168 -376.54469 0 1136600 -376.61404 -376.61404 -46.006281 -30.076235 -158.66722 50.724614 -376.61404 0 1136700 -376.62956 -376.62956 -80.196202 -66.987098 -142.63342 -30.968089 -376.62956 0 1136800 -376.63006 -376.63006 -5.7261721 -12.71941 -13.250563 8.7914564 -376.63006 0 1136900 -376.63008 -376.63008 -0.7751595 0.071708077 -1.6783297 -0.71885684 -376.63008 0 1137000 -376.63008 -376.63008 -0.00020251173 -0.0039093529 0.00016519195 0.0031366257 -376.63008 0 1137100 -376.63008 -376.63008 -6.3695812e-06 -6.7035625e-06 -8.969635e-06 -3.4355462e-06 -376.63008 0 1137131 -376.63008 -376.63008 -7.3459174e-07 7.9123182e-07 -1.0261182e-06 -1.9688889e-06 -376.63008 0 Loop time of 0.652054 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.54468773 -376.630078552 -376.630078552 Force two-norm initial, final = 2.67229 7.77403e-09 Force max component initial, final = 2.13131 2.53685e-09 Final line search alpha, max atom move = 1 2.53685e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59345 | 0.59345 | 0.59345 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012214 | 0.012214 | 0.012214 | 0.0 | 1.87 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.04 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.04548 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17766 ave 17766 max 17766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17766 Ave neighs/atom = 153.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137131 -376.60804 -376.60804 219.98186 -524.30093 26.086082 1158.1604 -376.60804 0 1137200 -376.65724 -376.65724 -5.8498836 -1.118263 8.3992834 -24.830671 -376.65724 0 1137300 -376.65789 -376.65789 6.3381551 -5.5381815 18.877384 5.6752626 -376.65789 0 1137400 -376.65794 -376.65794 4.3370937 -0.78758302 5.863009 7.935855 -376.65794 0 1137500 -376.65795 -376.65795 0.031018415 0.087646897 -0.19767433 0.20308268 -376.65795 0 1137564 -376.65795 -376.65795 0.0056910388 0.0079490938 0.005937553 0.0031864696 -376.65795 0 Loop time of 0.4963 on 1 procs for 433 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 = -376.608036579 -376.657948429 -376.657948429 Force two-norm initial, final = 1.80498 1.37153e-05 Force max component initial, final = 1.49345 1.02629e-05 Final line search alpha, max atom move = 1 1.02629e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45154 | 0.45154 | 0.45154 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094535 | 0.0094535 | 0.0094535 | 0.0 | 1.90 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.10 Other | | 0.03472 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17778 ave 17778 max 17778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17778 Ave neighs/atom = 153.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137564 -376.68506 -376.68506 150.07966 -163.54816 -103.44989 717.23703 -376.68506 0 1137600 -376.71999 -376.71999 35.331701 17.326529 84.96808 3.7004937 -376.71999 0 1137700 -376.72187 -376.72187 -24.781987 -39.53569 -29.762501 -5.04777 -376.72187 0 1137800 -376.72197 -376.72197 -2.8810927 -11.96935 0.73582234 2.5902499 -376.72197 0 1137900 -376.72197 -376.72197 -0.96638232 -0.69978977 -0.50214306 -1.6972141 -376.72197 0 1138000 -376.72197 -376.72197 0.35227136 0.74659049 0.2679522 0.042271409 -376.72197 0 1138100 -376.72197 -376.72197 0.14765274 0.027994435 0.23592958 0.1790342 -376.72197 0 1138200 -376.72197 -376.72197 0.049540204 -0.010944683 0.059250183 0.10031511 -376.72197 0 1138300 -376.72197 -376.72197 0.00078700338 0.003905003 -0.010396992 0.0088529995 -376.72197 0 1138400 -376.72197 -376.72197 -6.1488449e-07 3.9646136e-06 -6.1886982e-07 -5.1903972e-06 -376.72197 0 1138500 -376.72197 -376.72197 2.5458987e-08 -7.4998661e-09 4.9849757e-08 3.4027069e-08 -376.72197 0 1138509 -376.72197 -376.72197 3.4489826e-08 5.9879565e-08 -3.1879013e-09 4.6777813e-08 -376.72197 0 Loop time of 1.09775 on 1 procs for 945 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 = -376.68505848 -376.721970639 -376.721970639 Force two-norm initial, final = 1.21904 9.84891e-11 Force max component initial, final = 0.924661 7.72799e-11 Final line search alpha, max atom move = 1 7.72799e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9988 | 0.9988 | 0.9988 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020832 | 0.020832 | 0.020832 | 0.0 | 1.90 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.10 Other | | 0.07679 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138509 -376.77969 -376.77969 404.38151 1000.3813 -29.683017 242.44628 -376.77969 0 1138600 -376.8117 -376.8117 -3.6748158 -6.2148274 2.7558023 -7.5654223 -376.8117 0 1138700 -376.8118 -376.8118 -3.6365259 -4.0421505 -2.7718315 -4.0955957 -376.8118 0 1138800 -376.81181 -376.81181 1.0976109 2.3227795 1.8166313 -0.84657818 -376.81181 0 1138900 -376.81181 -376.81181 -0.011267768 -0.057416797 -0.0084584522 0.032071946 -376.81181 0 1139000 -376.81181 -376.81181 -4.4790178e-06 -1.6369035e-07 -1.1655417e-05 -1.6179459e-06 -376.81181 0 1139100 -376.81181 -376.81181 -5.4627926e-08 -4.4033565e-08 -6.8774714e-08 -5.10755e-08 -376.81181 0 1139200 -376.81181 -376.81181 -2.8219208e-09 -5.2274948e-09 -5.1090294e-09 1.8707619e-09 -376.81181 0 1139224 -376.81181 -376.81181 -3.2025832e-09 5.3132865e-10 -5.6153608e-09 -4.5237174e-09 -376.81181 0 Loop time of 0.832918 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.77968913 -376.81180861 -376.81180861 Force two-norm initial, final = 1.52004 9.55411e-12 Force max component initial, final = 1.28993 7.25121e-12 Final line search alpha, max atom move = 1 7.25121e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7546 | 0.7546 | 0.7546 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 2.37 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.10 Other | | 0.05767 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17702 ave 17702 max 17702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17702 Ave neighs/atom = 152.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139224 -376.79586 -376.79586 170.27891 837.20531 -26.975439 -299.39313 -376.79586 0 1139300 -376.84434 -376.84434 -17.131525 -5.8125136 -20.352925 -25.229137 -376.84434 0 1139400 -376.8444 -376.8444 2.6985326 10.367832 -0.45195618 -1.8202783 -376.8444 0 1139500 -376.84441 -376.84441 -0.45868378 0.54848921 -1.7748394 -0.14970115 -376.84441 0 1139600 -376.84441 -376.84441 0.0032560463 0.43307592 -0.2604901 -0.16281768 -376.84441 0 1139700 -376.84441 -376.84441 -0.00013668599 -0.00050301126 0.00061060339 -0.0005176501 -376.84441 0 1139800 -376.84441 -376.84441 6.6334482e-06 -4.3667257e-05 4.84142e-06 5.8726181e-05 -376.84441 0 1139900 -376.84441 -376.84441 -7.1957673e-08 1.3543145e-06 2.3850922e-07 -1.8086968e-06 -376.84441 0 1139983 -376.84441 -376.84441 3.835083e-08 5.3285573e-08 2.5327074e-08 3.6439843e-08 -376.84441 0 Loop time of 0.872616 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.795856124 -376.844405735 -376.844405735 Force two-norm initial, final = 1.36727 9.05818e-11 Force max component initial, final = 1.08064 6.86898e-11 Final line search alpha, max atom move = 1 6.86898e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78872 | 0.78872 | 0.78872 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016908 | 0.016908 | 0.016908 | 0.0 | 1.94 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.10 Other | | 0.06595 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139983 -376.7069 -376.7069 411.60292 1550.1906 -104.17116 -211.21065 -376.7069 0 1140000 -376.78741 -376.78741 -78.34418 -302.03513 174.1936 -107.19101 -376.78741 0 1140100 -376.80446 -376.80446 -1.6381679 11.126904 -7.4595664 -8.5818418 -376.80446 0 1140200 -376.80452 -376.80452 -5.5122649 1.927816 -15.551128 -2.9134821 -376.80452 0 1140300 -376.80453 -376.80453 0.61645241 0.96472841 0.33067629 0.55395254 -376.80453 0 1140400 -376.80453 -376.80453 -0.031683682 -0.010613205 -0.16435506 0.079917219 -376.80453 0 1140497 -376.80453 -376.80453 0.00039093308 0.0002012384 0.00036303268 0.00060852817 -376.80453 0 Loop time of 0.592405 on 1 procs for 514 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 = -376.706904737 -376.804531216 -376.804531216 Force two-norm initial, final = 2.17632 1.52334e-06 Force max component initial, final = 2.00274 7.88362e-07 Final line search alpha, max atom move = 1 7.88362e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53866 | 0.53866 | 0.53866 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011334 | 0.011334 | 0.011334 | 0.0 | 1.91 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.10 Other | | 0.04171 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17766 ave 17766 max 17766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17766 Ave neighs/atom = 153.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140497 -376.4897 -376.4897 653.85694 1770.928 268.76386 -78.121071 -376.4897 0 1140500 -376.50086 -376.50086 1502.5558 1495.2818 1226.2726 1786.113 -376.50086 0 1140600 -376.65413 -376.65413 -70.524774 -35.373555 -117.68602 -58.514743 -376.65413 0 1140700 -376.65553 -376.65553 21.996832 10.767997 23.878636 31.343864 -376.65553 0 1140800 -376.65694 -376.65694 48.894628 35.045246 74.670804 36.967835 -376.65694 0 1140900 -376.83587 -376.83587 6.4100521 -4.601387 21.835314 1.9962291 -376.83587 0 1141000 -376.83672 -376.83672 1.8435837 -5.4076755 7.5148262 3.4236005 -376.83672 0 1141100 -376.83679 -376.83679 6.3358487 8.1384728 7.8529763 3.016097 -376.83679 0 1141200 -376.8368 -376.8368 0.16588629 0.18697731 0.26360037 0.047081196 -376.8368 0 1141300 -376.8368 -376.8368 -0.042467589 -0.042232016 -0.036262784 -0.048907966 -376.8368 0 1141396 -376.8368 -376.8368 -0.0002361656 -0.00049341635 0.00050090257 -0.00071598303 -376.8368 0 Loop time of 1.04906 on 1 procs for 899 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 = -376.489704074 -376.836798068 -376.836798068 Force two-norm initial, final = 2.54294 1.65751e-06 Force max component initial, final = 2.29019 9.24736e-07 Final line search alpha, max atom move = 1 9.24736e-07 Iterations, force evaluations = 899 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94467 | 0.94467 | 0.94467 | 0.0 | 90.05 Neigh | 0.010522 | 0.010522 | 0.010522 | 0.0 | 1.00 Comm | 0.020455 | 0.020455 | 0.020455 | 0.0 | 1.95 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.10 Other | | 0.07221 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17520 ave 17520 max 17520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17520 Ave neighs/atom = 151.034 Neighbor list builds = 20 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141396 -376.46322 -376.46322 879.29165 1546.8155 470.18532 620.87413 -376.46322 0 1141400 -376.51498 -376.51498 -973.32491 -938.8196 -4248.6774 2267.5223 -376.51498 0 1141500 -376.71513 -376.71513 -15.446342 -41.919102 -47.95497 43.535047 -376.71513 0 1141600 -376.71586 -376.71586 15.090029 36.533734 14.826592 -6.0902387 -376.71586 0 1141700 -376.71599 -376.71599 -3.6958632 -25.600435 1.0188526 13.493993 -376.71599 0 1141800 -376.716 -376.716 0.015497443 -0.17386021 0.26989016 -0.049537617 -376.716 0 1141900 -376.716 -376.716 -0.085109946 -0.16117146 -0.0003347695 -0.093823609 -376.716 0 1142000 -376.716 -376.716 -0.035658556 -0.06315663 -0.0093909137 -0.034428124 -376.716 0 1142100 -376.716 -376.716 0.010239547 0.025526905 -0.084419216 0.089610953 -376.716 0 1142200 -376.716 -376.716 -1.624004e-05 7.3919569e-05 -0.00018803123 6.5391541e-05 -376.716 0 1142300 -376.716 -376.716 1.3379291e-06 4.2114236e-06 -7.2907332e-06 7.093097e-06 -376.716 0 1142400 -376.716 -376.716 6.303465e-09 6.2384935e-09 1.1541404e-08 1.1304973e-09 -376.716 0 1142457 -376.716 -376.716 -5.8844783e-09 3.4457556e-09 -1.2220718e-08 -8.878473e-09 -376.716 0 Loop time of 1.23833 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 = -376.46321934 -376.716002498 -376.716002498 Force two-norm initial, final = 2.62337 2.37796e-11 Force max component initial, final = 1.99572 1.57785e-11 Final line search alpha, max atom move = 1 1.57785e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1254 | 1.1254 | 1.1254 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023512 | 0.023512 | 0.023512 | 0.0 | 1.90 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.11 Other | | 0.08787 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142457 -376.27321 -376.27321 955.19446 670.0596 356.69129 1838.8325 -376.27321 0 1142500 -376.51975 -376.51975 186.06863 -31.900974 157.98421 432.12266 -376.51975 0 1142600 -376.5234 -376.5234 39.172557 16.679543 3.9497448 96.888383 -376.5234 0 1142700 -376.52388 -376.52388 8.3736945 24.386785 -19.629908 20.364206 -376.52388 0 1142800 -376.52411 -376.52411 1.245559 2.0457957 3.4452117 -1.7543306 -376.52411 0 1142900 -376.52411 -376.52411 -0.49202853 -0.020858747 -0.79346227 -0.66176458 -376.52411 0 1143000 -376.52411 -376.52411 -0.20501694 -0.14443732 -0.22229 -0.24832351 -376.52411 0 1143100 -376.52411 -376.52411 0.013608014 0.031599826 -0.0044010259 0.013625241 -376.52411 0 Loop time of 0.734564 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.273213843 -376.524112915 -376.524112915 Force two-norm initial, final = 3.03066 4.5077e-05 Force max component initial, final = 2.37325 4.07838e-05 Final line search alpha, max atom move = 1 4.07838e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66879 | 0.66879 | 0.66879 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014096 | 0.014096 | 0.014096 | 0.0 | 1.92 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.10 Other | | 0.05087 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143100 -376.01381 -376.01381 1203.0885 -18.499748 512.44996 3115.3152 -376.01381 0 1143200 -376.28805 -376.28805 34.510713 179.52964 -90.832868 14.835369 -376.28805 0 1143300 -376.3043 -376.3043 -44.273988 11.714325 28.732471 -173.26876 -376.3043 0 1143400 -376.30509 -376.30509 -1.3021479 7.254338 -8.3085728 -2.852209 -376.30509 0 1143500 -376.30511 -376.30511 -0.14428165 -1.1607809 1.3638455 -0.63590952 -376.30511 0 1143600 -376.30511 -376.30511 0.00827175 0.023802848 -0.0015054256 0.0025178279 -376.30511 0 1143700 -376.30511 -376.30511 -0.0067889455 -0.0055411034 -0.0074831454 -0.0073425877 -376.30511 0 1143766 -376.30511 -376.30511 -0.00083869711 -0.0002722969 -0.0010593264 -0.001184468 -376.30511 0 Loop time of 0.761498 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.013811805 -376.30511404 -376.30511404 Force two-norm initial, final = 4.43997 2.1135e-06 Force max component initial, final = 4.02584 1.53296e-06 Final line search alpha, max atom move = 1 1.53296e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67909 | 0.67909 | 0.67909 | 0.0 | 89.18 Neigh | 0.015245 | 0.015245 | 0.015245 | 0.0 | 2.00 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 1.95 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.10 Other | | 0.05139 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 31 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143766 -375.96839 -375.96839 970.35277 -357.36862 266.46922 3001.9577 -375.96839 0 1143800 -376.15209 -376.15209 216.89049 273.36417 315.71459 61.592724 -376.15209 0 1143900 -376.16204 -376.16204 18.279407 59.508763 -51.346884 46.676342 -376.16204 0 1144000 -376.16226 -376.16226 0.61807828 2.2300414 -0.58611337 0.21030683 -376.16226 0 1144100 -376.16226 -376.16226 0.83598661 0.45735629 1.0724737 0.97812982 -376.16226 0 1144200 -376.16226 -376.16226 -0.0096176309 -0.011612323 0.0079174033 -0.025157973 -376.16226 0 1144300 -376.16226 -376.16226 -2.3087128e-07 0.00011602137 -0.00036542388 0.00024870989 -376.16226 0 1144400 -376.16226 -376.16226 -7.2607679e-07 -5.455691e-06 3.8731902e-06 -5.9572962e-07 -376.16226 0 1144500 -376.16226 -376.16226 3.448583e-09 3.954068e-10 2.1472642e-08 -1.15223e-08 -376.16226 0 1144514 -376.16226 -376.16226 -7.2423148e-09 1.0668475e-08 7.1163812e-09 -3.9511801e-08 -376.16226 0 Loop time of 0.849673 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.96839429 -376.162264599 -376.162264599 Force two-norm initial, final = 4.23534 6.18346e-11 Force max component initial, final = 3.88887 5.10725e-11 Final line search alpha, max atom move = 1 5.10725e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77217 | 0.77217 | 0.77217 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016164 | 0.016164 | 0.016164 | 0.0 | 1.90 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 0.23 Other | | 0.05925 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17634 ave 17634 max 17634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17634 Ave neighs/atom = 152.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144514 -375.87093 -375.87093 1113.2871 11.126634 448.31824 2880.4163 -375.87093 0 1144600 -376.01576 -376.01576 8.7109588 20.128505 11.644092 -5.6397207 -376.01576 0 1144700 -376.01599 -376.01599 0.28486928 8.6173822 -4.4465283 -3.316246 -376.01599 0 1144800 -376.016 -376.016 -0.82713663 -0.82269844 -2.460359 0.80164756 -376.016 0 1144900 -376.01601 -376.01601 -0.044464562 -0.080655506 -0.20831625 0.15557807 -376.01601 0 1145000 -376.01601 -376.01601 -0.0057631259 -0.010708833 -0.0046411055 -0.0019394386 -376.01601 0 1145041 -376.01601 -376.01601 0.00054624324 0.0019326051 0.0024029745 -0.0026968498 -376.01601 0 Loop time of 0.617055 on 1 procs for 527 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 = -375.870925634 -376.016005225 -376.016005225 Force two-norm initial, final = 4.06939 5.54209e-06 Force max component initial, final = 3.73719 3.49707e-06 Final line search alpha, max atom move = 1 3.49707e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56211 | 0.56211 | 0.56211 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011701 | 0.011701 | 0.011701 | 0.0 | 1.90 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.10 Other | | 0.04252 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17564 ave 17564 max 17564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17564 Ave neighs/atom = 151.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145041 -375.77733 -375.77733 875.04984 -79.935797 484.39441 2220.6909 -375.77733 0 1145100 -375.89053 -375.89053 28.59116 160.21647 -79.678162 5.2351752 -375.89053 0 1145200 -375.89102 -375.89102 -17.309681 -20.847855 -13.331232 -17.749956 -375.89102 0 1145300 -375.89104 -375.89104 -1.7260275 -1.9261177 -2.7272107 -0.52475421 -375.89104 0 1145400 -375.89104 -375.89104 0.053685171 0.11238374 0.027430852 0.021240926 -375.89104 0 1145500 -375.89104 -375.89104 -0.0033300408 -0.0029844395 -0.0051435384 -0.0018621447 -375.89104 0 1145600 -375.89104 -375.89104 1.0634422e-07 1.0894095e-05 -8.0937433e-06 -2.481319e-06 -375.89104 0 1145700 -375.89104 -375.89104 -1.9920261e-08 -1.5814315e-07 -3.6105181e-08 1.3448755e-07 -375.89104 0 1145800 -375.89104 -375.89104 -5.6782776e-09 -1.0285455e-08 -6.5449379e-09 -2.0443998e-10 -375.89104 0 1145842 -375.89104 -375.89104 -5.0087974e-09 1.1371441e-09 -9.2550689e-09 -6.9084674e-09 -375.89104 0 Loop time of 0.923721 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.777334982 -375.891036723 -375.891036723 Force two-norm initial, final = 3.23817 1.70649e-11 Force max component initial, final = 2.88634 1.20422e-11 Final line search alpha, max atom move = 1 1.20422e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84088 | 0.84088 | 0.84088 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017602 | 0.017602 | 0.017602 | 0.0 | 1.91 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.10 Other | | 0.06412 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145842 -375.68022 -375.68022 870.45222 579.28213 412.77744 1619.2971 -375.68022 0 1145900 -375.77203 -375.77203 -22.186827 -42.436121 -61.857139 37.73278 -375.77203 0 1146000 -375.77254 -375.77254 -14.807521 -11.478305 -15.92203 -17.022229 -375.77254 0 1146100 -375.77255 -375.77255 0.295061 0.27935214 0.51259798 0.093232876 -375.77255 0 1146200 -375.77255 -375.77255 -0.047318842 -0.061207314 -0.055784595 -0.024964617 -375.77255 0 1146300 -375.77255 -375.77255 0.00013078412 0.00017174676 -0.00041785423 0.00063845984 -375.77255 0 1146400 -375.77255 -375.77255 1.9638611e-06 2.7212491e-06 1.9176231e-06 1.2527109e-06 -375.77255 0 1146500 -375.77255 -375.77255 -5.8068719e-09 -4.8456016e-09 -9.0380538e-09 -3.5369603e-09 -375.77255 0 1146558 -375.77255 -375.77255 3.1561997e-09 4.1409887e-09 3.2979472e-09 2.0296632e-09 -375.77255 0 Loop time of 0.815226 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.680221867 -375.772554631 -375.772554631 Force two-norm initial, final = 2.56661 7.52687e-12 Force max component initial, final = 2.10697 5.3866e-12 Final line search alpha, max atom move = 1 5.3866e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74142 | 0.74142 | 0.74142 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01556 | 0.01556 | 0.01556 | 0.0 | 1.91 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.10 Other | | 0.05728 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17526 ave 17526 max 17526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17526 Ave neighs/atom = 151.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146558 -375.50274 -375.50274 795.45057 1159.6237 384.75232 841.97571 -375.50274 0 1146600 -375.5973 -375.5973 -2.1750607 -48.228804 -276.13409 317.83771 -375.5973 0 1146700 -375.60074 -375.60074 -1.6410372 1.9790038 -1.3362116 -5.5659037 -375.60074 0 1146800 -375.60082 -375.60082 -1.1630092 -1.4018151 -1.2941408 -0.79307184 -375.60082 0 1146900 -375.60083 -375.60083 0.93491588 -0.93683671 1.3390167 2.4025677 -375.60083 0 1147000 -375.60083 -375.60083 -0.033770752 -0.059553753 -0.021422541 -0.020335961 -375.60083 0 1147100 -375.60083 -375.60083 4.5487823e-06 0.00023515198 -0.00038411491 0.00016260928 -375.60083 0 1147200 -375.60083 -375.60083 -2.9596339e-08 1.2782732e-07 -1.2747877e-07 -8.9137566e-08 -375.60083 0 1147300 -375.60083 -375.60083 8.9499242e-09 8.8291845e-08 -3.040865e-08 -3.1033423e-08 -375.60083 0 1147346 -375.60083 -375.60083 -9.5712558e-09 -5.6862948e-09 -1.2425377e-08 -1.0602096e-08 -375.60083 0 Loop time of 0.892699 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.502741623 -375.6008259 -375.6008259 Force two-norm initial, final = 2.14949 2.32117e-11 Force max component initial, final = 1.51131 1.62091e-11 Final line search alpha, max atom move = 1 1.62091e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81026 | 0.81026 | 0.81026 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016834 | 0.016834 | 0.016834 | 0.0 | 1.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.10 Other | | 0.06455 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147346 -375.24079 -375.24079 541.64307 1386.7304 135.68683 102.51201 -375.24079 0 1147400 -375.38706 -375.38706 -20.146194 -6.0226129 -3.9211851 -50.494784 -375.38706 0 1147500 -375.38936 -375.38936 -13.563506 0.75284004 -31.812482 -9.6308766 -375.38936 0 1147600 -375.38953 -375.38953 -0.097996192 0.1903008 -1.2394505 0.75516108 -375.38953 0 1147700 -375.38954 -375.38954 -2.5361371 -0.69709661 -4.6712478 -2.2400669 -375.38954 0 1147778 -375.38954 -375.38954 0.00043567244 0.0053647625 0.0054432438 -0.0095009889 -375.38954 0 Loop time of 0.500426 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.240787475 -375.389541216 -375.389541216 Force two-norm initial, final = 2.08077 2.088e-05 Force max component initial, final = 1.80917 1.24161e-05 Final line search alpha, max atom move = 1 1.24161e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45491 | 0.45491 | 0.45491 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092728 | 0.0092728 | 0.0092728 | 0.0 | 1.85 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.10 Other | | 0.03569 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17572 ave 17572 max 17572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17572 Ave neighs/atom = 151.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147778 -375.06156 -375.06156 442.1622 1466.1811 31.232178 -170.92673 -375.06156 0 1147800 -375.23748 -375.23748 564.14236 433.22788 865.60261 393.59657 -375.23748 0 1147900 -375.24692 -375.24692 12.47025 39.71003 -6.8782198 4.5789389 -375.24692 0 1148000 -375.24734 -375.24734 -3.0560331 -3.25821 -6.3209146 0.41102529 -375.24734 0 1148100 -375.24743 -375.24743 -1.039322 -1.2937015 -0.1486074 -1.6756571 -375.24743 0 1148200 -375.24743 -375.24743 -0.032577154 -0.048570631 -0.036590354 -0.012570478 -375.24743 0 1148300 -375.24743 -375.24743 -0.013480303 -0.0078817344 -0.014173584 -0.01838559 -375.24743 0 1148400 -375.24743 -375.24743 -0.00063330515 -0.0008910526 -0.00061139259 -0.00039747028 -375.24743 0 1148459 -375.24743 -375.24743 1.6156727e-05 5.73963e-05 -3.5641967e-05 2.6715849e-05 -375.24743 0 Loop time of 0.785767 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.061559339 -375.247432859 -375.247432859 Force two-norm initial, final = 2.31893 1.23791e-07 Force max component initial, final = 1.91294 7.48219e-08 Final line search alpha, max atom move = 1 7.48219e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71572 | 0.71572 | 0.71572 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 1.89 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.05426 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17580 ave 17580 max 17580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17580 Ave neighs/atom = 151.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148459 -375.02282 -375.02282 171.968 867.91565 197.03291 -549.04456 -375.02282 0 1148500 -375.19274 -375.19274 64.719026 134.51039 47.30651 12.340173 -375.19274 0 1148600 -375.1993 -375.1993 7.7018855 14.088607 2.1864359 6.830614 -375.1993 0 1148700 -375.19978 -375.19978 -0.82493317 0.31531095 -0.25938782 -2.5307226 -375.19978 0 1148800 -375.19979 -375.19979 0.79932816 0.69160979 1.159605 0.54676968 -375.19979 0 1148900 -375.19979 -375.19979 0.13972405 0.13342436 0.17676229 0.1089855 -375.19979 0 1149000 -375.19979 -375.19979 0.00085718156 -0.00084570335 -0.0020694742 0.0054867222 -375.19979 0 1149100 -375.19979 -375.19979 0.00054104801 0.00039999955 0.0007117185 0.00051142599 -375.19979 0 1149200 -375.19979 -375.19979 1.9869043e-05 6.0127219e-05 -1.525445e-05 1.473436e-05 -375.19979 0 1149300 -375.19979 -375.19979 6.2387472e-08 7.4171931e-08 3.3965801e-08 7.9024684e-08 -375.19979 0 1149400 -375.19979 -375.19979 -1.7254804e-09 -3.4866685e-09 5.4609535e-09 -7.1507263e-09 -375.19979 0 1149500 -375.19979 -375.19979 -3.35651e-09 -1.5173524e-09 -3.712278e-09 -4.8398997e-09 -375.19979 0 1149520 -375.19979 -375.19979 1.6067226e-09 2.1653944e-09 6.2143682e-10 2.0333367e-09 -375.19979 0 Loop time of 1.2166 on 1 procs for 1061 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 = -375.022817166 -375.199787907 -375.199787907 Force two-norm initial, final = 2.02396 4.21328e-12 Force max component initial, final = 1.13232 2.82518e-12 Final line search alpha, max atom move = 1 2.82518e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1067 | 1.1067 | 1.1067 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023144 | 0.023144 | 0.023144 | 0.0 | 1.90 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.11 Other | | 0.08528 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17576 ave 17576 max 17576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17576 Ave neighs/atom = 151.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149520 -375.05671 -375.05671 -129.17939 365.43368 0.980081 -753.95194 -375.05671 0 1149600 -375.20321 -375.20321 62.305911 21.550352 146.34945 19.017935 -375.20321 0 1149700 -375.20368 -375.20368 -5.681839 -4.4753054 -6.7899417 -5.7802698 -375.20368 0 1149800 -375.2037 -375.2037 -0.6631012 -1.693253 -1.1736712 0.87762063 -375.2037 0 1149900 -375.2037 -375.2037 -0.034635066 -0.2983936 0.15304074 0.041447655 -375.2037 0 1150000 -375.2037 -375.2037 -0.0013192767 -0.0012257631 -0.0016906469 -0.0010414201 -375.2037 0 1150100 -375.2037 -375.2037 -1.5403855e-05 -1.2807132e-05 -1.9038737e-05 -1.4365696e-05 -375.2037 0 1150200 -375.2037 -375.2037 1.1870426e-08 -3.9154603e-08 -5.7141589e-08 1.3190747e-07 -375.2037 0 1150254 -375.2037 -375.2037 2.1674834e-08 2.506737e-08 1.5626122e-08 2.4331009e-08 -375.2037 0 Loop time of 0.827658 on 1 procs for 734 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 = -375.05670578 -375.203697542 -375.203697542 Force two-norm initial, final = 1.92692 5.03278e-11 Force max component initial, final = 0.983387 3.27184e-11 Final line search alpha, max atom move = 1 3.27184e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75319 | 0.75319 | 0.75319 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015712 | 0.015712 | 0.015712 | 0.0 | 1.90 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.11 Other | | 0.05774 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17550 ave 17550 max 17550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17550 Ave neighs/atom = 151.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150254 -375.06073 -375.06073 -268.48476 195.01736 -25.266671 -975.20496 -375.06073 0 1150300 -375.20326 -375.20326 -170.63787 0.75034071 -103.53382 -409.13013 -375.20326 0 1150400 -375.21677 -375.21677 -18.869496 -78.43273 56.526633 -34.702393 -375.21677 0 1150500 -375.22151 -375.22151 -5.2126903 13.098361 59.019402 -87.755834 -375.22151 0 1150600 -375.22285 -375.22285 12.596624 1.0837119 13.05877 23.647389 -375.22285 0 1150700 -375.22329 -375.22329 -0.28970751 -3.6756137 0.55476408 2.2517271 -375.22329 0 1150800 -375.2233 -375.2233 -0.033623984 0.22858743 -0.53036124 0.20090186 -375.2233 0 1150900 -375.2233 -375.2233 -0.2577271 -0.57704424 0.055104348 -0.2512414 -375.2233 0 1150995 -375.2233 -375.2233 -0.0032041862 -0.0013126923 -0.002458908 -0.0058409583 -375.2233 0 Loop time of 0.860834 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.060728939 -375.223295615 -375.223295615 Force two-norm initial, final = 2.0714 2.0639e-05 Force max component initial, final = 1.27111 7.65834e-06 Final line search alpha, max atom move = 1 7.65834e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76671 | 0.76671 | 0.76671 | 0.0 | 89.07 Neigh | 0.013717 | 0.013717 | 0.013717 | 0.0 | 1.59 Comm | 0.016678 | 0.016678 | 0.016678 | 0.0 | 1.94 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.10 Other | | 0.0627 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17428 ave 17428 max 17428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17428 Ave neighs/atom = 150.241 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150995 -375.12916 -375.12916 -396.36046 322.59217 -286.6585 -1225.015 -375.12916 0 1151000 -375.2536 -375.2536 -350.15587 -709.92289 101.69341 -442.23814 -375.2536 0 1151100 -375.34698 -375.34698 17.473543 -5.7272479 -23.352479 81.500357 -375.34698 0 1151200 -375.35136 -375.35136 10.79898 24.70433 3.9527199 3.73989 -375.35136 0 1151300 -375.35171 -375.35171 -5.5165918 -7.3500099 -1.0736235 -8.126142 -375.35171 0 1151400 -375.35176 -375.35176 -0.042685707 0.037922812 -0.064947223 -0.10103271 -375.35176 0 1151500 -375.35176 -375.35176 0.0011521691 0.002841871 -0.0031810733 0.0037957098 -375.35176 0 1151600 -375.35176 -375.35176 -6.5181706e-05 -3.3286819e-05 -7.8386279e-05 -8.3872019e-05 -375.35176 0 1151700 -375.35176 -375.35176 1.0222286e-08 3.3201266e-07 -1.4677945e-07 -1.5456635e-07 -375.35176 0 1151775 -375.35176 -375.35176 3.175125e-09 -1.4473992e-08 -8.0440354e-09 3.2043403e-08 -375.35176 0 Loop time of 0.914199 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.129162427 -375.351756065 -375.351756065 Force two-norm initial, final = 2.37303 4.81736e-11 Force max component initial, final = 1.59076 4.16565e-11 Final line search alpha, max atom move = 1 4.16565e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82057 | 0.82057 | 0.82057 | 0.0 | 89.76 Neigh | 0.013927 | 0.013927 | 0.013927 | 0.0 | 1.52 Comm | 0.01738 | 0.01738 | 0.01738 | 0.0 | 1.90 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.11 Other | | 0.0612 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17894 ave 17894 max 17894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17894 Ave neighs/atom = 154.259 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151775 -375.3461 -375.3461 -103.15057 863.27386 -372.54615 -800.17941 -375.3461 0 1151800 -375.53877 -375.53877 -1.5064149 169.92745 193.88093 -368.32762 -375.53877 0 1151900 -375.54957 -375.54957 112.66623 50.669195 119.32407 168.00542 -375.54957 0 1152000 -375.55015 -375.55015 -0.97901749 7.7385368 0.25471314 -10.930302 -375.55015 0 1152100 -375.55018 -375.55018 0.19178347 0.38623261 1.8439212 -1.6548034 -375.55018 0 1152200 -375.55018 -375.55018 0.19237163 0.27795753 0.022626107 0.27653124 -375.55018 0 1152300 -375.55018 -375.55018 -0.0034953023 -0.0016133336 0.020616087 -0.02948866 -375.55018 0 1152400 -375.55018 -375.55018 1.9982172e-05 -0.00033401855 -0.00053942949 0.00093339456 -375.55018 0 1152500 -375.55018 -375.55018 -5.6208727e-07 -6.6455943e-06 2.5382129e-05 -2.0422796e-05 -375.55018 0 1152600 -375.55018 -375.55018 -8.8052718e-09 -1.2587753e-08 -6.8033423e-09 -7.0247205e-09 -375.55018 0 1152658 -375.55018 -375.55018 1.7194339e-09 2.3215753e-09 3.4964632e-09 -6.5973676e-10 -375.55018 0 Loop time of 0.997666 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.346103942 -375.550184687 -375.550184687 Force two-norm initial, final = 2.35735 5.8995e-12 Force max component initial, final = 1.11772 4.52464e-12 Final line search alpha, max atom move = 1 4.52464e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90793 | 0.90793 | 0.90793 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01887 | 0.01887 | 0.01887 | 0.0 | 1.89 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.11 Other | | 0.0696 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17634 ave 17634 max 17634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17634 Ave neighs/atom = 152.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152658 -375.539 -375.539 -116.76791 628.84167 -475.68776 -503.45763 -375.539 0 1152700 -375.75945 -375.75945 24.793932 138.53811 -114.24133 50.08502 -375.75945 0 1152800 -375.76984 -375.76984 -90.013677 -4.584128 -164.1235 -101.3334 -375.76984 0 1152900 -375.77148 -375.77148 -14.987987 4.6939229 -2.467689 -47.190194 -375.77148 0 1153000 -375.77153 -375.77153 0.57816538 0.01175143 0.79321886 0.92952585 -375.77153 0 1153100 -375.77153 -375.77153 -0.079579847 0.21185229 -0.3024583 -0.14813354 -375.77153 0 1153200 -375.77153 -375.77153 -0.11315024 -0.31884511 -0.014435083 -0.0061705365 -375.77153 0 1153300 -375.77153 -375.77153 -0.16545502 -0.31755099 -0.14355702 -0.035257065 -375.77153 0 1153400 -375.77153 -375.77153 -0.15741486 -0.082184512 -0.20529214 -0.18476793 -375.77153 0 1153500 -375.77153 -375.77153 1.1988544e-05 8.0268239e-05 6.7963391e-05 -0.000112266 -375.77153 0 1153597 -375.77153 -375.77153 4.1680973e-07 2.4499741e-06 -2.5639012e-07 -9.431548e-07 -375.77153 0 Loop time of 1.08301 on 1 procs for 939 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 = -375.539001247 -375.771528351 -375.771528351 Force two-norm initial, final = 2.14562 3.47097e-09 Force max component initial, final = 0.813569 3.17097e-09 Final line search alpha, max atom move = 1 3.17097e-09 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98426 | 0.98426 | 0.98426 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020231 | 0.020231 | 0.020231 | 0.0 | 1.87 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.10 Other | | 0.07721 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17654 ave 17654 max 17654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17654 Ave neighs/atom = 152.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153597 -375.69738 -375.69738 30.688764 -173.67862 -309.23489 574.97981 -375.69738 0 1153600 -375.70127 -375.70127 -861.11751 -80.266874 -1478.9001 -1024.1856 -375.70127 0 1153700 -375.72067 -375.72067 15.9513 21.670229 16.967642 9.2160278 -375.72067 0 1153800 -375.72075 -375.72075 1.4750061 1.4735735 0.39692262 2.5545223 -375.72075 0 1153900 -375.72075 -375.72075 -0.39517714 -0.94954234 0.25539892 -0.49138799 -375.72075 0 1154000 -375.72075 -375.72075 0.01087621 -0.012096914 0.0088162567 0.035909287 -375.72075 0 1154100 -375.72075 -375.72075 8.4796315e-05 -0.001513193 0.0014781482 0.00028943382 -375.72075 0 1154200 -375.72075 -375.72075 -1.5929572e-05 -1.7735073e-05 -1.7069775e-05 -1.2983869e-05 -375.72075 0 1154300 -375.72075 -375.72075 -3.2913859e-08 3.9815014e-07 4.5353286e-07 -9.5042458e-07 -375.72075 0 1154400 -375.72075 -375.72075 5.1357016e-10 -4.4042817e-09 1.2992469e-09 4.6457453e-09 -375.72075 0 1154405 -375.72075 -375.72075 2.8354184e-09 -8.3309565e-10 4.0929368e-09 5.2464142e-09 -375.72075 0 Loop time of 0.93437 on 1 procs for 808 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 = -375.697376016 -375.720753521 -375.720753521 Force two-norm initial, final = 1.00533 1.05338e-11 Force max component initial, final = 0.743823 6.7851e-12 Final line search alpha, max atom move = 1 6.7851e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85125 | 0.85125 | 0.85125 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017337 | 0.017337 | 0.017337 | 0.0 | 1.86 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.10 Other | | 0.06468 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17654 ave 17654 max 17654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17654 Ave neighs/atom = 152.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154405 -375.74142 -375.74142 -59.949863 253.00848 -454.05433 21.19626 -375.74142 0 1154500 -375.95868 -375.95868 -53.351039 16.361232 -249.34532 72.930968 -375.95868 0 1154600 -375.95993 -375.95993 3.1920099 -2.7881822 12.758365 -0.39415289 -375.95993 0 1154700 -375.96004 -375.96004 0.099985039 -0.023142819 0.65190588 -0.32880794 -375.96004 0 1154800 -375.96004 -375.96004 -0.16129797 -0.13153666 -0.13791306 -0.21444418 -375.96004 0 1154900 -375.96004 -375.96004 -0.00034150736 -0.0058124829 0.0013262395 0.0034617214 -375.96004 0 1154923 -375.96004 -375.96004 5.4655915e-05 2.7425907e-05 -0.000336384 0.00047292584 -375.96004 0 Loop time of 0.599332 on 1 procs for 518 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 = -375.741416543 -375.960041582 -375.960041582 Force two-norm initial, final = 1.78042 8.33363e-07 Force max component initial, final = 0.587464 6.10978e-07 Final line search alpha, max atom move = 1 6.10978e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5459 | 0.5459 | 0.5459 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010976 | 0.010976 | 0.010976 | 0.0 | 1.83 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.10 Other | | 0.04174 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154923 -375.99062 -375.99062 15.991706 -426.73769 -202.15762 676.87043 -375.99062 0 1155000 -376.20707 -376.20707 -116.22564 -73.006538 -120.26452 -155.40586 -376.20707 0 1155100 -376.20951 -376.20951 -32.376069 -37.374311 -10.137015 -49.616883 -376.20951 0 1155200 -376.20989 -376.20989 -2.382823 -1.4030204 -3.7358068 -2.009642 -376.20989 0 1155300 -376.20992 -376.20992 2.6459757 2.4778192 3.4856128 1.9744952 -376.20992 0 1155400 -376.20992 -376.20992 0.5500629 0.6362063 0.48221994 0.53176245 -376.20992 0 1155500 -376.20992 -376.20992 0.27472332 0.43442002 0.31314114 0.076608803 -376.20992 0 1155600 -376.20992 -376.20992 0.186681 0.0050311247 0.32183806 0.23317382 -376.20992 0 1155700 -376.20992 -376.20992 0.0026209953 0.0034473311 -0.005749548 0.010165203 -376.20992 0 1155800 -376.20992 -376.20992 -2.2769045e-05 -5.1815154e-05 6.9219175e-05 -8.5711157e-05 -376.20992 0 1155900 -376.20992 -376.20992 2.8430115e-07 1.6030821e-08 -6.2316901e-07 1.4600416e-06 -376.20992 0 1156000 -376.20992 -376.20992 4.8588245e-09 2.4395867e-09 8.4576087e-09 3.6792781e-09 -376.20992 0 1156082 -376.20992 -376.20992 6.1149116e-09 1.2175964e-08 9.136612e-09 -2.9678411e-09 -376.20992 0 Loop time of 1.35203 on 1 procs for 1159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.990623358 -376.209919545 -376.209919545 Force two-norm initial, final = 1.85779 2.03615e-11 Force max component initial, final = 0.875102 1.57637e-11 Final line search alpha, max atom move = 1 1.57637e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2157 | 1.2157 | 1.2157 | 0.0 | 89.92 Neigh | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.11 Comm | 0.040316 | 0.040316 | 0.040316 | 0.0 | 2.98 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.10 Other | | 0.09289 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156082 -376.26949 -376.26949 -78.93813 -1003.2215 -156.15848 922.56559 -376.26949 0 1156100 -376.40397 -376.40397 -31.680385 -61.235539 -155.27416 121.46854 -376.40397 0 1156200 -376.42431 -376.42431 21.570109 8.0388974 1.4369718 55.234457 -376.42431 0 1156300 -376.42466 -376.42466 1.3681725 1.924316 4.5699719 -2.3897704 -376.42466 0 1156400 -376.42467 -376.42467 0.33856707 0.28485078 0.41099967 0.31985077 -376.42467 0 1156500 -376.42467 -376.42467 0.30676977 -1.0623289 1.5971507 0.38548751 -376.42467 0 1156600 -376.42467 -376.42467 0.0055805876 0.14383551 -0.38027902 0.25318527 -376.42467 0 1156700 -376.42467 -376.42467 -0.0068024716 0.003497714 0.014601009 -0.038506138 -376.42467 0 1156800 -376.42467 -376.42467 0.00029281428 0.0029280439 0.00069341069 -0.0027430117 -376.42467 0 1156900 -376.42467 -376.42467 2.0751608e-07 1.0171324e-05 -1.4761852e-06 -8.0725904e-06 -376.42467 0 1157000 -376.42467 -376.42467 -2.4619055e-08 -1.2841743e-07 1.9308036e-07 -1.385201e-07 -376.42467 0 1157062 -376.42467 -376.42467 1.953101e-09 7.2274896e-09 7.2931949e-09 -8.6613814e-09 -376.42467 0 Loop time of 1.12937 on 1 procs for 980 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 = -376.269485251 -376.424669327 -376.424669327 Force two-norm initial, final = 2.15395 1.81872e-11 Force max component initial, final = 1.29723 1.1176e-11 Final line search alpha, max atom move = 1 1.1176e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0271 | 1.0271 | 1.0271 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021504 | 0.021504 | 0.021504 | 0.0 | 1.90 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.11 Other | | 0.07934 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17682 ave 17682 max 17682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17682 Ave neighs/atom = 152.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157062 -376.41495 -376.41495 -12.254218 -1104.5288 39.233458 1028.5327 -376.41495 0 1157100 -376.51591 -376.51591 195.96257 184.46573 487.8703 -84.448307 -376.51591 0 1157200 -376.5211 -376.5211 38.4298 23.160786 35.637197 56.491418 -376.5211 0 1157300 -376.52113 -376.52113 2.4199039 3.6458308 -1.2875148 4.9013957 -376.52113 0 1157400 -376.52114 -376.52114 0.73351354 0.35964652 0.98405331 0.85684081 -376.52114 0 1157500 -376.52114 -376.52114 0.011773497 0.0059456601 -0.18504183 0.21441666 -376.52114 0 1157600 -376.52114 -376.52114 -0.048361199 -0.0086554034 -0.15406685 0.017638653 -376.52114 0 1157700 -376.52114 -376.52114 -0.021227041 -0.059564384 0.041555414 -0.045672153 -376.52114 0 1157800 -376.52114 -376.52114 0.00015250999 0.0022975856 -0.00019383415 -0.0016462214 -376.52114 0 1157900 -376.52114 -376.52114 8.394651e-07 1.5795234e-05 -6.1517004e-06 -7.1251384e-06 -376.52114 0 1158000 -376.52114 -376.52114 -6.2361233e-10 1.9117431e-08 -5.1506474e-09 -1.5837621e-08 -376.52114 0 1158070 -376.52114 -376.52114 3.8274812e-09 2.2934936e-09 -7.3856929e-10 9.9275195e-09 -376.52114 0 Loop time of 1.17349 on 1 procs for 1008 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 = -376.414952832 -376.521138904 -376.521138904 Force two-norm initial, final = 2.16241 1.39155e-11 Force max component initial, final = 1.42797 1.28043e-11 Final line search alpha, max atom move = 1 1.28043e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.068 | 1.068 | 1.068 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022978 | 0.022978 | 0.022978 | 0.0 | 1.96 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.11 Other | | 0.081 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158070 -376.47458 -376.47458 -145.82853 -1216.6612 136.14172 643.03386 -376.47458 0 1158100 -376.54379 -376.54379 50.997713 -116.44059 153.74093 115.6928 -376.54379 0 1158200 -376.54783 -376.54783 -19.077723 -14.553136 -23.890576 -18.789457 -376.54783 0 1158300 -376.548 -376.548 -1.0499387 -0.9526528 -1.171235 -1.0259283 -376.548 0 1158400 -376.54801 -376.54801 -0.0099485293 -0.65995821 -0.20230931 0.83242193 -376.54801 0 1158500 -376.54801 -376.54801 -0.00020508051 -0.01233745 0.017813238 -0.0060910299 -376.54801 0 1158600 -376.54801 -376.54801 -5.7498584e-05 -4.5292855e-05 -7.1983056e-05 -5.5219841e-05 -376.54801 0 1158700 -376.54801 -376.54801 4.2130426e-08 1.7119706e-07 -6.1735875e-08 1.6930094e-08 -376.54801 0 1158800 -376.54801 -376.54801 2.1356884e-08 2.1651725e-08 3.8331729e-08 4.0871979e-09 -376.54801 0 1158862 -376.54801 -376.54801 1.6160358e-08 1.4922601e-08 3.0965169e-08 2.5933053e-09 -376.54801 0 Loop time of 0.90258 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.474575278 -376.548008766 -376.548008766 Force two-norm initial, final = 1.96949 4.46413e-11 Force max component initial, final = 1.57166 3.99051e-11 Final line search alpha, max atom move = 1 3.99051e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82062 | 0.82062 | 0.82062 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017066 | 0.017066 | 0.017066 | 0.0 | 1.89 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.11 Other | | 0.06376 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158862 -376.55559 -376.55559 -311.50756 -861.99903 90.614364 -163.138 -376.55559 0 1158900 -376.61264 -376.61264 24.154419 -208.47966 233.17195 47.770962 -376.61264 0 1159000 -376.61473 -376.61473 0.24574762 4.5509056 -2.89804 -0.9156227 -376.61473 0 1159100 -376.6148 -376.6148 -0.26348967 1.4444775 0.24599867 -2.4809452 -376.6148 0 1159200 -376.6148 -376.6148 -0.26918864 -0.33771055 -0.25392271 -0.21593267 -376.6148 0 1159294 -376.6148 -376.6148 0.00022174538 0.00046062548 -0.00016333721 0.00036794785 -376.6148 0 Loop time of 0.478124 on 1 procs for 432 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.555587029 -376.614796848 -376.614796848 Force two-norm initial, final = 1.40892 1.01343e-06 Force max component initial, final = 1.1116 5.94315e-07 Final line search alpha, max atom move = 1 5.94315e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43587 | 0.43587 | 0.43587 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090182 | 0.0090182 | 0.0090182 | 0.0 | 1.89 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.10 Other | | 0.0327 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 152.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159294 -376.72745 -376.72745 -464.26392 -5.4427733 -140.49631 -1246.8527 -376.72745 0 1159300 -376.76354 -376.76354 96.751499 39.087379 18.803795 232.36332 -376.76354 0 1159400 -376.78791 -376.78791 13.557527 14.490638 5.5566593 20.625283 -376.78791 0 1159500 -376.78803 -376.78803 -0.50423422 2.829468 0.95538755 -5.2975582 -376.78803 0 1159600 -376.78803 -376.78803 -0.10376674 -0.63434645 0.43875794 -0.11571171 -376.78803 0 1159700 -376.78803 -376.78803 -0.0011450381 -0.0027232008 0.0023514343 -0.0030633477 -376.78803 0 1159800 -376.78803 -376.78803 -0.00044743783 -0.0004247328 -0.00057283605 -0.00034474465 -376.78803 0 1159900 -376.78803 -376.78803 -4.1141922e-06 -6.9158044e-06 4.7170819e-06 -1.0143854e-05 -376.78803 0 1160000 -376.78803 -376.78803 2.3445496e-09 4.5898437e-09 4.2399929e-10 2.019806e-09 -376.78803 0 1160020 -376.78803 -376.78803 -1.0242993e-09 -2.5850231e-09 -8.0502583e-10 3.1715104e-10 -376.78803 0 Loop time of 0.850182 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.72744716 -376.788033436 -376.788033436 Force two-norm initial, final = 1.83443 1.44159e-11 Force max component initial, final = 1.60436 5.207e-12 Final line search alpha, max atom move = 1 5.207e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77429 | 0.77429 | 0.77429 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 1.89 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.10 Other | | 0.05883 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17794 ave 17794 max 17794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17794 Ave neighs/atom = 153.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160020 -376.97172 -376.97172 -390.99293 900.23078 -120.4855 -1952.7241 -376.97172 0 1160100 -377.04325 -377.04325 8.5672169 7.3005294 20.011883 -1.6107614 -377.04325 0 1160200 -377.04414 -377.04414 4.5515529 6.3706925 13.285772 -6.0018053 -377.04414 0 1160300 -377.04432 -377.04432 -3.5003399 -1.1307659 -1.0340017 -8.3362521 -377.04432 0 1160400 -377.04433 -377.04433 0.013105429 -0.11970002 -0.12945851 0.28847482 -377.04433 0 1160500 -377.04433 -377.04433 -0.0047516254 -0.013547777 0.020446472 -0.021153572 -377.04433 0 1160600 -377.04433 -377.04433 -0.00062342144 -0.0014670947 0.0040171012 -0.0044202708 -377.04433 0 1160700 -377.04433 -377.04433 -9.6650913e-05 -0.00048532329 0.00059881853 -0.00040344798 -377.04433 0 1160742 -377.04433 -377.04433 -4.148588e-06 -0.00015335834 1.446208e-05 0.0001264505 -377.04433 0 Loop time of 0.830255 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.97171886 -377.044327817 -377.044327817 Force two-norm initial, final = 2.9109 4.01114e-07 Force max component initial, final = 2.50735 1.96033e-07 Final line search alpha, max atom move = 1 1.96033e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75302 | 0.75302 | 0.75302 | 0.0 | 90.70 Neigh | 0.0030944 | 0.0030944 | 0.0030944 | 0.0 | 0.37 Comm | 0.015791 | 0.015791 | 0.015791 | 0.0 | 1.90 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.10 Other | | 0.05742 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2639 ave 2639 max 2639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17816 ave 17816 max 17816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17816 Ave neighs/atom = 153.586 Neighbor list builds = 6 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160742 -377.13805 -377.13805 -144.44565 2106.4275 20.978191 -2560.7426 -377.13805 0 1160800 -377.28118 -377.28118 64.920763 59.973113 65.51467 69.274507 -377.28118 0 1160900 -377.28609 -377.28609 4.2602847 0.80881761 3.7343006 8.2377359 -377.28609 0 1161000 -377.28643 -377.28643 -3.0583366 -3.9249757 1.3664161 -6.6164501 -377.28643 0 1161100 -377.28653 -377.28653 1.0531539 -0.10780799 2.4112564 0.85601329 -377.28653 0 1161200 -377.28653 -377.28653 -0.11786035 -0.30394376 -0.063078881 0.013441596 -377.28653 0 1161300 -377.28653 -377.28653 -0.11620005 -0.21530131 -0.10441637 -0.028882475 -377.28653 0 1161400 -377.28653 -377.28653 -0.075207449 -0.061244927 -0.1029205 -0.061456919 -377.28653 0 1161500 -377.28653 -377.28653 0.00018211131 -0.0054953171 -5.0232254e-05 0.0060918832 -377.28653 0 1161600 -377.28653 -377.28653 1.3899126e-05 8.2565023e-05 6.384509e-05 -0.00010471274 -377.28653 0 1161629 -377.28653 -377.28653 -4.0772976e-06 1.0224545e-05 8.5046512e-06 -3.0961089e-05 -377.28653 0 Loop time of 1.08119 on 1 procs for 887 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 = -377.138049643 -377.286527679 -377.286527679 Force two-norm initial, final = 4.36662 4.52633e-08 Force max component initial, final = 3.28369 3.99545e-08 Final line search alpha, max atom move = 1 3.99545e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93744 | 0.93744 | 0.93744 | 0.0 | 86.70 Neigh | 0.046847 | 0.046847 | 0.046847 | 0.0 | 4.33 Comm | 0.021435 | 0.021435 | 0.021435 | 0.0 | 1.98 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.10 Other | | 0.07426 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17960 ave 17960 max 17960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17960 Ave neighs/atom = 154.828 Neighbor list builds = 83 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161629 -377.27022 -377.27022 123.34851 2527.2076 89.243426 -2246.4055 -377.27022 0 1161700 -377.48483 -377.48483 -233.65017 -332.62901 -300.81266 -67.508838 -377.48483 0 1161800 -377.48875 -377.48875 27.650712 78.980675 16.441944 -12.470483 -377.48875 0 1161900 -377.48934 -377.48934 1.3877556 1.8131206 2.5645078 -0.21436145 -377.48934 0 1162000 -377.48934 -377.48934 -1.0731299 -0.60743328 -0.77927314 -1.8326833 -377.48934 0 1162100 -377.48934 -377.48934 0.12521487 0.22009108 0.13489586 0.020657673 -377.48934 0 1162200 -377.48934 -377.48934 0.25708416 0.21397826 0.19830211 0.35897212 -377.48934 0 1162300 -377.48934 -377.48934 0.060075265 -0.053026655 0.13030626 0.10294619 -377.48934 0 1162400 -377.48934 -377.48934 -0.0014866932 -0.0013711509 0.00044416371 -0.0035330923 -377.48934 0 1162497 -377.48934 -377.48934 -1.5271174e-05 -0.00013789756 0.00015267281 -6.0588777e-05 -377.48934 0 Loop time of 1.04325 on 1 procs for 868 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 = -377.270219869 -377.489343628 -377.489343628 Force two-norm initial, final = 4.49336 2.75565e-07 Force max component initial, final = 3.23666 1.95376e-07 Final line search alpha, max atom move = 1 1.95376e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92377 | 0.92377 | 0.92377 | 0.0 | 88.55 Neigh | 0.029608 | 0.029608 | 0.029608 | 0.0 | 2.84 Comm | 0.020053 | 0.020053 | 0.020053 | 0.0 | 1.92 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.10 Other | | 0.06861 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18116 ave 18116 max 18116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18116 Ave neighs/atom = 156.172 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162497 -377.27386 -377.27386 955.60387 3143.9583 535.76223 -812.90895 -377.27386 0 1162500 -377.30196 -377.30196 2157.93 2582.308 2234.3156 1657.1664 -377.30196 0 1162600 -377.50874 -377.50874 205.74556 70.863666 260.57596 285.79705 -377.50874 0 1162700 -377.51089 -377.51089 17.024596 -3.4077196 31.796737 22.68477 -377.51089 0 1162800 -377.51097 -377.51097 -8.1831227 2.0947973 -21.23982 -5.4043455 -377.51097 0 1162900 -377.51098 -377.51098 -0.0099807792 -0.049040755 -0.0066722148 0.025770632 -377.51098 0 1163000 -377.51098 -377.51098 0.0010232036 0.0030986985 0.00099664073 -0.0010257284 -377.51098 0 1163100 -377.51098 -377.51098 1.586329e-05 2.523013e-05 -1.2864913e-05 3.5224653e-05 -377.51098 0 1163133 -377.51098 -377.51098 -1.1687289e-06 2.7573119e-06 5.5250903e-06 -1.1788589e-05 -377.51098 0 Loop time of 0.746897 on 1 procs for 636 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 = -377.273859855 -377.51098264 -377.51098264 Force two-norm initial, final = 4.43779 2.88736e-08 Force max component initial, final = 4.02607 1.51499e-08 Final line search alpha, max atom move = 1 1.51499e-08 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6683 | 0.6683 | 0.6683 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013708 | 0.013708 | 0.013708 | 0.0 | 1.84 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.10 Other | | 0.06401 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17918 ave 17918 max 17918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17918 Ave neighs/atom = 154.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163133 -377.00031 -377.00031 1664.5206 2860.8962 1049.6472 1083.0184 -377.00031 0 1163200 -377.27476 -377.27476 1.890132 -19.473657 6.7997769 18.344276 -377.27476 0 1163300 -377.27523 -377.27523 -5.0305326 7.8106954 -5.9439445 -16.958349 -377.27523 0 1163400 -377.27526 -377.27526 1.6022807 2.1196119 0.97873435 1.7084958 -377.27526 0 1163500 -377.27526 -377.27526 -0.082602063 -0.24149516 -0.028092106 0.021781079 -377.27526 0 1163600 -377.27526 -377.27526 -0.0026303897 -0.0013916027 -0.003252224 -0.0032473424 -377.27526 0 1163700 -377.27526 -377.27526 -2.4216516e-05 -2.19099e-05 -3.0001862e-05 -2.0737785e-05 -377.27526 0 1163709 -377.27526 -377.27526 -4.3028456e-05 -3.9532036e-05 -5.5646971e-05 -3.3906362e-05 -377.27526 0 Loop time of 0.672454 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.000314323 -377.275260558 -377.275260558 Force two-norm initial, final = 4.45652 9.89581e-08 Force max component initial, final = 3.66998 7.15195e-08 Final line search alpha, max atom move = 1 7.15195e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61507 | 0.61507 | 0.61507 | 0.0 | 91.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012148 | 0.012148 | 0.012148 | 0.0 | 1.81 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.10 Other | | 0.04445 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17948 ave 17948 max 17948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17948 Ave neighs/atom = 154.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163709 -376.5142 -376.5142 1878.1113 1701.0455 1365.4839 2567.8045 -376.5142 0 1163800 -376.87385 -376.87385 -133.30072 -85.485765 -167.9325 -146.4839 -376.87385 0 1163900 -376.88146 -376.88146 -4.7972333 16.096154 -14.718938 -15.768916 -376.88146 0 1164000 -376.88176 -376.88176 -2.2584311 -7.8309116 -1.0717344 2.1273528 -376.88176 0 1164100 -376.88179 -376.88179 -1.1788679 0.14526499 0.041338758 -3.7232075 -376.88179 0 1164200 -376.8818 -376.8818 0.12927387 0.21098192 -0.05048371 0.2273234 -376.8818 0 1164300 -376.8818 -376.8818 0.022967953 0.023709135 0.070839011 -0.025644288 -376.8818 0 1164400 -376.8818 -376.8818 0.0014988095 0.007445111 -0.0012634883 -0.0016851943 -376.8818 0 1164500 -376.8818 -376.8818 -0.00012025382 -8.2484367e-05 -0.00014497986 -0.00013329724 -376.8818 0 1164574 -376.8818 -376.8818 1.2690437e-09 2.4066923e-07 -2.8431592e-07 4.7453821e-08 -376.8818 0 Loop time of 0.987631 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.514201947 -376.881802992 -376.881802992 Force two-norm initial, final = 4.77641 4.85777e-10 Force max component initial, final = 3.29922 3.65828e-10 Final line search alpha, max atom move = 1 3.65828e-10 Iterations, force evaluations = 865 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89998 | 0.89998 | 0.89998 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018663 | 0.018663 | 0.018663 | 0.0 | 1.89 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.10 Other | | 0.06784 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 154.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164574 -376.1486 -376.1486 2109.7286 1060.7591 1469.8999 3798.5267 -376.1486 0 1164600 -376.50222 -376.50222 -265.42876 -926.02598 -971.24398 1100.9837 -376.50222 0 1164700 -376.54022 -376.54022 10.373258 3.0147522 32.585858 -4.4808372 -376.54022 0 1164800 -376.5446 -376.5446 -0.60194785 -1.5006685 -2.5336841 2.2285091 -376.5446 0 1164900 -376.54467 -376.54467 0.092505621 0.34306414 2.2472312 -2.3127785 -376.54467 0 1165000 -376.54467 -376.54467 -0.0007800655 -0.047135497 -0.0028127876 0.047608088 -376.54467 0 1165100 -376.54467 -376.54467 -3.7613551e-06 -3.0527215e-06 4.7139002e-06 -1.2945244e-05 -376.54467 0 1165200 -376.54467 -376.54467 -1.7442299e-06 -1.6149657e-06 -1.9224764e-06 -1.6952477e-06 -376.54467 0 1165300 -376.54467 -376.54467 -9.719828e-08 -1.0806185e-07 -9.9186129e-08 -8.4346864e-08 -376.54467 0 1165316 -376.54467 -376.54467 -2.6838287e-08 7.8949603e-09 -7.0522375e-08 -1.7887448e-08 -376.54467 0 Loop time of 0.849237 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.148595979 -376.54466753 -376.54466753 Force two-norm initial, final = 5.86512 9.57365e-11 Force max component initial, final = 4.88572 9.10138e-11 Final line search alpha, max atom move = 1 9.10138e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77386 | 0.77386 | 0.77386 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015926 | 0.015926 | 0.015926 | 0.0 | 1.88 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.10 Other | | 0.05843 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17878 ave 17878 max 17878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17878 Ave neighs/atom = 154.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165316 -376.03454 -376.03454 1552.9015 -76.898048 751.54172 3984.0609 -376.03454 0 1165400 -376.34959 -376.34959 -33.16119 -31.096447 13.672248 -82.059371 -376.34959 0 1165500 -376.35343 -376.35343 69.77612 44.081739 83.796634 81.449987 -376.35343 0 1165600 -376.35528 -376.35528 1.8245561 5.3229899 -4.6537504 4.8044289 -376.35528 0 1165700 -376.35531 -376.35531 -1.2397828 -0.0073237433 -0.19697465 -3.5150502 -376.35531 0 1165800 -376.35531 -376.35531 0.0046110714 -0.013967529 -0.0022119154 0.030012659 -376.35531 0 1165855 -376.35531 -376.35531 0.00027274079 0.00033540393 0.0002862311 0.00019658733 -376.35531 0 Loop time of 0.644679 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.034538712 -376.355314691 -376.355314691 Force two-norm initial, final = 5.63812 7.12494e-07 Force max component initial, final = 5.13574 4.34702e-07 Final line search alpha, max atom move = 1 4.34702e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54982 | 0.54982 | 0.54982 | 0.0 | 85.29 Neigh | 0.039775 | 0.039775 | 0.039775 | 0.0 | 6.17 Comm | 0.013354 | 0.013354 | 0.013354 | 0.0 | 2.07 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.09 Other | | 0.04104 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17832 ave 17832 max 17832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17832 Ave neighs/atom = 153.724 Neighbor list builds = 80 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165855 -376.06835 -376.06835 1020.723 -323.01282 155.01376 3230.168 -376.06835 0 1165900 -376.26657 -376.26657 -68.402245 -47.022364 -198.46325 40.278882 -376.26657 0 1166000 -376.28085 -376.28085 59.677129 79.241043 128.37082 -28.580472 -376.28085 0 1166100 -376.28433 -376.28433 42.792978 36.645924 23.588926 68.144085 -376.28433 0 1166200 -376.28492 -376.28492 26.404316 23.419447 28.770793 27.022709 -376.28492 0 1166300 -376.28495 -376.28495 -0.7845365 4.767079 -6.1886978 -0.93199071 -376.28495 0 1166400 -376.28496 -376.28496 -0.07540689 0.31659174 0.41046039 -0.9532728 -376.28496 0 1166500 -376.28496 -376.28496 0.02150785 0.23647735 -0.16628493 -0.0056688697 -376.28496 0 1166600 -376.28496 -376.28496 -0.048548063 -0.011291686 -0.0015454248 -0.13280708 -376.28496 0 1166700 -376.28496 -376.28496 0.0028389404 0.002782423 0.00024017825 0.0054942198 -376.28496 0 1166711 -376.28496 -376.28496 8.983951e-05 0.0014159151 -0.0016202425 0.00047384595 -376.28496 0 Loop time of 1.03862 on 1 procs for 856 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 = -376.068346157 -376.284957491 -376.284957491 Force two-norm initial, final = 4.54361 3.42571e-06 Force max component initial, final = 4.17444 2.10326e-06 Final line search alpha, max atom move = 1 2.10326e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90392 | 0.90392 | 0.90392 | 0.0 | 87.03 Neigh | 0.043371 | 0.043371 | 0.043371 | 0.0 | 4.18 Comm | 0.021293 | 0.021293 | 0.021293 | 0.0 | 2.05 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.10 Other | | 0.06885 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17474 ave 17474 max 17474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17474 Ave neighs/atom = 150.638 Neighbor list builds = 85 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166711 -376.0988 -376.0988 160.63602 -878.38142 -433.37789 1793.6674 -376.0988 0 1166800 -376.19565 -376.19565 -5.175601 -9.4690656 -2.5108721 -3.5468653 -376.19565 0 1166900 -376.19587 -376.19587 -5.4569967 -8.9206024 -5.0976918 -2.3526959 -376.19587 0 1167000 -376.19593 -376.19593 -1.4195994 2.5876063 -0.83467804 -6.0117266 -376.19593 0 1167100 -376.19593 -376.19593 -0.69189961 -0.29111164 -0.86664652 -0.91794066 -376.19593 0 1167200 -376.19593 -376.19593 -0.056136704 -0.10038848 -0.037659565 -0.030362067 -376.19593 0 1167300 -376.19593 -376.19593 -0.00040113053 0.0040115527 -0.0075046894 0.0022897451 -376.19593 0 1167400 -376.19593 -376.19593 0.00021128305 -0.00033469264 3.7810818e-05 0.00093073098 -376.19593 0 1167500 -376.19593 -376.19593 -3.7304593e-06 6.7759488e-06 -8.8436886e-06 -9.1236383e-06 -376.19593 0 1167600 -376.19593 -376.19593 1.9900569e-08 3.1446777e-08 3.5987113e-08 -7.7321843e-09 -376.19593 0 1167648 -376.19593 -376.19593 1.9234481e-08 1.5059932e-08 2.2564991e-08 2.0078519e-08 -376.19593 0 Loop time of 1.07026 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.098799594 -376.195932442 -376.195932442 Force two-norm initial, final = 2.93376 4.48762e-11 Force max component initial, final = 2.32654 2.92826e-11 Final line search alpha, max atom move = 1 2.92826e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96621 | 0.96621 | 0.96621 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020435 | 0.020435 | 0.020435 | 0.0 | 1.91 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.10 Other | | 0.08232 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 151.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167648 -375.97355 -375.97355 79.278359 -642.04466 -388.39028 1268.27 -375.97355 0 1167700 -376.04683 -376.04683 20.306232 -8.9482591 14.636066 55.230889 -376.04683 0 1167800 -376.04905 -376.04905 -3.4942124 -1.1940112 0.66459406 -9.95322 -376.04905 0 1167900 -376.04927 -376.04927 -2.0340625 -1.8835167 -1.2012051 -3.0174657 -376.04927 0 1168000 -376.04929 -376.04929 1.0410009 1.3076969 1.4371923 0.3781135 -376.04929 0 1168100 -376.04929 -376.04929 0.064079919 0.05190807 0.14324975 -0.0029180582 -376.04929 0 1168200 -376.04929 -376.04929 0.019281314 0.0068735595 0.060896244 -0.0099258626 -376.04929 0 1168300 -376.04929 -376.04929 0.045832166 0.058011975 0.04641434 0.033070184 -376.04929 0 1168400 -376.04929 -376.04929 0.0036720781 0.0059109645 0.0038695464 0.0012357234 -376.04929 0 1168500 -376.04929 -376.04929 -1.6380275e-06 -1.2590656e-05 7.2352603e-06 4.4131312e-07 -376.04929 0 1168600 -376.04929 -376.04929 8.9649869e-08 8.5370555e-08 1.0673243e-07 7.684662e-08 -376.04929 0 1168657 -376.04929 -376.04929 -5.3797339e-09 -2.8939098e-09 -2.282319e-09 -1.0962973e-08 -376.04929 0 Loop time of 1.15959 on 1 procs for 1009 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 = -375.973551247 -376.049290748 -376.049290748 Force two-norm initial, final = 2.15619 1.74654e-11 Force max component initial, final = 1.64531 1.4222e-11 Final line search alpha, max atom move = 1 1.4222e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025065 | 0.025065 | 0.025065 | 0.0 | 2.16 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.10 Other | | 0.07994 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17564 ave 17564 max 17564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17564 Ave neighs/atom = 151.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168657 -375.76881 -375.76881 5.9898092 -381.0048 -66.428268 465.40249 -375.76881 0 1168700 -375.83115 -375.83115 16.502811 9.2108896 166.94611 -126.64857 -375.83115 0 1168800 -375.83729 -375.83729 27.152898 11.572896 35.729199 34.1566 -375.83729 0 1168900 -375.838 -375.838 -3.6292409 -7.8968095 -0.3493051 -2.6416081 -375.838 0 1169000 -375.83801 -375.83801 -2.3588622 -1.6599048 -2.8417993 -2.5748826 -375.83801 0 1169100 -375.83801 -375.83801 -0.045314777 -0.014438966 -0.0866887 -0.034816663 -375.83801 0 1169200 -375.83801 -375.83801 -0.0064031321 -0.0097494722 -0.0033714912 -0.0060884328 -375.83801 0 1169300 -375.83801 -375.83801 5.7804139e-07 1.854045e-05 2.21904e-05 -3.8996726e-05 -375.83801 0 1169400 -375.83801 -375.83801 -4.2312257e-06 -3.9943017e-06 -4.5866552e-06 -4.1127202e-06 -375.83801 0 1169500 -375.83801 -375.83801 -1.5235146e-09 1.8487066e-09 -4.1148032e-09 -2.3044473e-09 -375.83801 0 1169571 -375.83801 -375.83801 7.5253752e-09 1.7660553e-08 2.3768787e-09 2.5386934e-09 -375.83801 0 Loop time of 1.03463 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.768814214 -375.838011436 -375.838011436 Force two-norm initial, final = 1.07412 2.48622e-11 Force max component initial, final = 0.603574 2.28816e-11 Final line search alpha, max atom move = 1 2.28816e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94078 | 0.94078 | 0.94078 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019626 | 0.019626 | 0.019626 | 0.0 | 1.90 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.11 Other | | 0.07295 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17586 ave 17586 max 17586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17586 Ave neighs/atom = 151.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169571 -375.53158 -375.53158 129.70913 518.66946 186.12331 -315.66537 -375.53158 0 1169600 -375.64654 -375.64654 585.57219 316.85415 578.15061 861.71182 -375.64654 0 1169700 -375.69545 -375.69545 -10.137533 1.5310045 -37.577292 5.6336898 -375.69545 0 1169800 -375.69637 -375.69637 11.878127 21.394308 10.714287 3.5257854 -375.69637 0 1169900 -375.69641 -375.69641 0.30749101 4.5500835 0.77090046 -4.3985109 -375.69641 0 1170000 -375.69641 -375.69641 0.16479788 0.42669069 0.1834868 -0.11578387 -375.69641 0 1170092 -375.69641 -375.69641 -0.005936761 -0.0056944879 -0.0063785776 -0.0057372175 -375.69641 0 Loop time of 0.627771 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.531575858 -375.69640943 -375.69640943 Force two-norm initial, final = 1.09553 1.44267e-05 Force max component initial, final = 0.672581 8.26319e-06 Final line search alpha, max atom move = 1 8.26319e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54795 | 0.54795 | 0.54795 | 0.0 | 87.29 Neigh | 0.024793 | 0.024793 | 0.024793 | 0.0 | 3.95 Comm | 0.012589 | 0.012589 | 0.012589 | 0.0 | 2.01 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.11 Other | | 0.04167 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17468 ave 17468 max 17468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17468 Ave neighs/atom = 150.586 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170092 -375.60169 -375.60169 -381.21185 153.36694 -45.099759 -1251.9027 -375.60169 0 1170100 -375.66834 -375.66834 -466.32735 -542.41452 248.12096 -1104.6885 -375.66834 0 1170200 -375.73126 -375.73126 -36.289214 -30.167584 -91.326608 12.62655 -375.73126 0 1170300 -375.73156 -375.73156 -18.228876 -20.572617 -25.761053 -8.3529579 -375.73156 0 1170400 -375.73157 -375.73157 1.2811033 0.98136703 1.3368763 1.5250665 -375.73157 0 1170500 -375.73157 -375.73157 0.01054493 0.0035679563 0.020906088 0.0071607474 -375.73157 0 1170600 -375.73157 -375.73157 3.6409783e-05 -0.00020875775 0.0003005209 1.7466196e-05 -375.73157 0 1170700 -375.73157 -375.73157 1.8725347e-05 1.9019323e-05 1.9802033e-05 1.7354686e-05 -375.73157 0 1170757 -375.73157 -375.73157 -1.806648e-06 -4.0989712e-06 1.2601954e-05 -1.3922927e-05 -375.73157 0 Loop time of 0.768599 on 1 procs for 665 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 = -375.60168592 -375.731567419 -375.731567419 Force two-norm initial, final = 1.88328 2.53362e-08 Force max component initial, final = 1.62335 1.80785e-08 Final line search alpha, max atom move = 1 1.80785e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69951 | 0.69951 | 0.69951 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 1.86 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.11 Other | | 0.05381 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17660 ave 17660 max 17660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17660 Ave neighs/atom = 152.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170757 -375.77528 -375.77528 -225.03454 945.36422 75.10792 -1695.5758 -375.77528 0 1170800 -375.86671 -375.86671 22.608833 50.286914 3.1717735 14.367812 -375.86671 0 1170900 -375.87133 -375.87133 -38.423606 -46.533519 -11.474473 -57.262825 -375.87133 0 1171000 -375.8716 -375.8716 9.5225411 10.140773 16.0821 2.3447499 -375.8716 0 1171100 -375.87161 -375.87161 0.33958012 -0.2086847 0.54664687 0.68077819 -375.87161 0 1171200 -375.87161 -375.87161 0.22158917 0.14242495 0.2003753 0.32196728 -375.87161 0 1171300 -375.87161 -375.87161 0.03703703 0.060793444 0.029785248 0.020532399 -375.87161 0 1171400 -375.87161 -375.87161 0.025726012 0.044286786 0.016432934 0.016458317 -375.87161 0 1171488 -375.87161 -375.87161 -0.00017950556 -0.00041830809 0.0031686423 -0.0032888509 -375.87161 0 Loop time of 0.845049 on 1 procs for 731 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 = -375.775276517 -375.871613615 -375.871613615 Force two-norm initial, final = 2.72779 5.97858e-06 Force max component initial, final = 2.19615 4.27033e-06 Final line search alpha, max atom move = 1 4.27033e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7693 | 0.7693 | 0.7693 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016006 | 0.016006 | 0.016006 | 0.0 | 1.89 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.10 Other | | 0.05874 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171488 -375.90705 -375.90705 -196.84015 1082.9185 278.0739 -1951.5128 -375.90705 0 1171500 -376.00948 -376.00948 157.52416 219.35409 -229.66944 482.88784 -376.00948 0 1171600 -376.03275 -376.03275 -18.600924 -27.647115 24.52816 -52.683818 -376.03275 0 1171700 -376.0346 -376.0346 0.060481664 -0.38546213 -2.0522236 2.6191308 -376.0346 0 1171800 -376.03468 -376.03468 3.6389288 4.3050985 3.6780073 2.9336806 -376.03468 0 1171900 -376.03468 -376.03468 -0.017656439 -0.011242764 -0.040222287 -0.0015042676 -376.03468 0 1172000 -376.03468 -376.03468 -0.091882217 -0.14873503 -0.14757869 0.020667075 -376.03468 0 1172100 -376.03468 -376.03468 -0.046797976 -0.10037206 -0.01714851 -0.022873355 -376.03468 0 1172200 -376.03468 -376.03468 0.0017158705 0.0017162747 0.0013574912 0.0020738456 -376.03468 0 1172300 -376.03468 -376.03468 -1.0756239e-05 -8.6988183e-06 -1.9987495e-05 -3.582402e-06 -376.03468 0 1172395 -376.03468 -376.03468 -1.6040326e-08 2.5610695e-08 -7.7607296e-09 -6.5970944e-08 -376.03468 0 Loop time of 1.07224 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.907054082 -376.034682048 -376.034682048 Force two-norm initial, final = 3.15574 9.79409e-11 Force max component initial, final = 2.52345 8.55233e-11 Final line search alpha, max atom move = 1 8.55233e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95084 | 0.95084 | 0.95084 | 0.0 | 88.68 Neigh | 0.024819 | 0.024819 | 0.024819 | 0.0 | 2.31 Comm | 0.022125 | 0.022125 | 0.022125 | 0.0 | 2.06 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.10 Other | | 0.07323 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 154.034 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172395 -376.0496 -376.0496 -143.61071 928.83377 515.90001 -1875.5659 -376.0496 0 1172400 -376.13987 -376.13987 145.31963 1664.4372 -2124.3263 895.84807 -376.13987 0 1172500 -376.21027 -376.21027 29.412061 44.82213 23.757836 19.656216 -376.21027 0 1172600 -376.21059 -376.21059 -4.8712655 -6.6074924 -6.5019824 -1.5043216 -376.21059 0 1172700 -376.21067 -376.21067 4.41212 8.1981122 2.6119029 2.426345 -376.21067 0 1172800 -376.21068 -376.21068 -0.018030982 -0.011341343 -0.036022047 -0.0067295568 -376.21068 0 1172888 -376.21068 -376.21068 -3.8150577e-05 -0.00017165311 8.1516402e-05 -2.4315018e-05 -376.21068 0 Loop time of 0.57855 on 1 procs for 493 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 = -376.049602548 -376.210676183 -376.210676183 Force two-norm initial, final = 3.12532 5.61907e-07 Force max component initial, final = 2.42033 2.2108e-07 Final line search alpha, max atom move = 1 2.2108e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52746 | 0.52746 | 0.52746 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010769 | 0.010769 | 0.010769 | 0.0 | 1.86 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.03962 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 152.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172888 -376.16269 -376.16269 142.65306 979.92855 500.25922 -1052.2286 -376.16269 0 1172900 -376.35446 -376.35446 -918.56726 -838.01002 -10.944685 -1906.7471 -376.35446 0 1173000 -376.37269 -376.37269 25.956414 34.484729 23.459149 19.925364 -376.37269 0 1173100 -376.37296 -376.37296 10.421916 9.8752278 14.435906 6.9546133 -376.37296 0 1173200 -376.37299 -376.37299 0.72003045 0.55400846 1.490855 0.11522789 -376.37299 0 1173300 -376.37299 -376.37299 0.024274076 -0.03787739 -0.42841184 0.53911146 -376.37299 0 1173400 -376.37299 -376.37299 -0.00069095804 -0.0062170919 0.0022510507 0.0018931671 -376.37299 0 1173500 -376.37299 -376.37299 7.9395646e-07 0.00031848186 -0.00016997047 -0.00014612952 -376.37299 0 1173600 -376.37299 -376.37299 1.0445345e-07 1.7237811e-07 1.1065835e-06 -9.6560131e-07 -376.37299 0 1173629 -376.37299 -376.37299 -2.4325531e-08 -2.7589558e-07 6.53577e-08 1.3756129e-07 -376.37299 0 Loop time of 0.858481 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.162694989 -376.372994887 -376.372994887 Force two-norm initial, final = 2.52726 8.51959e-10 Force max component initial, final = 1.35618 3.55684e-10 Final line search alpha, max atom move = 1 3.55684e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78189 | 0.78189 | 0.78189 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015837 | 0.015837 | 0.015837 | 0.0 | 1.84 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.10 Other | | 0.05971 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173629 -376.32926 -376.32926 146.67415 663.24384 205.12191 -428.3433 -376.32926 0 1173700 -376.53854 -376.53854 -58.687782 -12.269733 -58.573748 -105.21986 -376.53854 0 1173800 -376.54047 -376.54047 2.1384911 6.550068 -0.83475832 0.70016372 -376.54047 0 1173900 -376.54074 -376.54074 1.3645617 2.2502123 1.2823074 0.56116547 -376.54074 0 1174000 -376.54074 -376.54074 0.0029993941 -0.0087535636 -0.064484455 0.082236201 -376.54074 0 1174100 -376.54074 -376.54074 -1.1943596e-05 -5.3319291e-05 0.00045134023 -0.00043385172 -376.54074 0 1174200 -376.54074 -376.54074 -1.3670776e-06 -3.7595409e-06 -1.908617e-05 1.8744478e-05 -376.54074 0 1174300 -376.54074 -376.54074 1.713215e-07 3.7144776e-07 1.6611685e-07 -2.3600117e-08 -376.54074 0 1174379 -376.54074 -376.54074 5.0716701e-09 7.1749779e-09 8.3813166e-09 -3.4128414e-10 -376.54074 0 Loop time of 0.850809 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.329262401 -376.540739749 -376.540739749 Force two-norm initial, final = 1.97207 1.65567e-11 Force max component initial, final = 0.854655 1.08018e-11 Final line search alpha, max atom move = 1 1.08018e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77465 | 0.77465 | 0.77465 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 1.90 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.10 Other | | 0.059 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174379 -376.48077 -376.48077 -175.88396 -434.3456 -30.722936 -62.583336 -376.48077 0 1174400 -376.67458 -376.67458 80.654583 145.77546 71.847286 24.341003 -376.67458 0 1174500 -376.6805 -376.6805 -10.248899 0.902422 -22.015954 -9.6331649 -376.6805 0 1174600 -376.68089 -376.68089 0.24771019 0.45697998 1.5066898 -1.2205392 -376.68089 0 1174700 -376.6809 -376.6809 0.23821443 -0.15513453 0.27563486 0.59414296 -376.6809 0 1174800 -376.6809 -376.6809 0.015660928 -0.019961914 0.034896679 0.032048019 -376.6809 0 1174900 -376.6809 -376.6809 9.9270945e-05 2.4881172e-05 0.00010724459 0.00016568708 -376.6809 0 1175000 -376.6809 -376.6809 1.0062172e-07 7.1992166e-07 -3.151715e-07 -1.0288501e-07 -376.6809 0 1175100 -376.6809 -376.6809 3.3294695e-10 1.8243161e-09 -3.9925839e-09 3.1671086e-09 -376.6809 0 1175115 -376.6809 -376.6809 3.9314324e-09 3.2692265e-09 5.93988e-09 2.5851908e-09 -376.6809 0 Loop time of 0.859076 on 1 procs for 736 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 = -376.480774225 -376.680896548 -376.680896548 Force two-norm initial, final = 1.76096 1.11265e-11 Force max component initial, final = 0.602105 7.65211e-12 Final line search alpha, max atom move = 1 7.65211e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78371 | 0.78371 | 0.78371 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016096 | 0.016096 | 0.016096 | 0.0 | 1.87 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.10 Other | | 0.05825 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175115 -376.5833 -376.5833 -114.33319 -1000.0108 -132.68657 789.69786 -376.5833 0 1175200 -376.76847 -376.76847 82.257716 82.227641 66.428001 98.117507 -376.76847 0 1175300 -376.76966 -376.76966 -5.0179463 4.7446642 -16.077742 -3.7207605 -376.76966 0 1175400 -376.7698 -376.7698 -3.0974499 -4.9085006 1.695922 -6.0797711 -376.7698 0 1175500 -376.76982 -376.76982 0.30760887 -0.56867606 1.2580105 0.23349215 -376.76982 0 1175600 -376.76982 -376.76982 -0.047941307 -0.02180102 -0.052640011 -0.069382889 -376.76982 0 1175700 -376.76982 -376.76982 0.02085144 0.026527672 0.042061212 -0.0060345634 -376.76982 0 1175800 -376.76982 -376.76982 0.0019806706 0.0021848281 0.001097242 0.0026599417 -376.76982 0 1175807 -376.76982 -376.76982 -0.001000732 0.0016597178 -0.0060306936 0.0013687798 -376.76982 0 Loop time of 0.785581 on 1 procs for 692 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 = -376.583295369 -376.76981893 -376.76981893 Force two-norm initial, final = 2.26428 1.00544e-05 Force max component initial, final = 1.28821 7.77493e-06 Final line search alpha, max atom move = 1 7.77493e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71294 | 0.71294 | 0.71294 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 1.85 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.10 Other | | 0.05718 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17748 ave 17748 max 17748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17748 Ave neighs/atom = 153 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175807 -376.6259 -376.6259 -26.910284 -1305.9915 -102.22708 1327.4877 -376.6259 0 1175900 -376.77563 -376.77563 48.626851 63.823817 44.283169 37.773568 -376.77563 0 1176000 -376.77587 -376.77587 1.2784104 4.2657543 0.82557273 -1.2560958 -376.77587 0 1176100 -376.77588 -376.77588 -0.29256563 -1.8053195 -1.472845 2.4004676 -376.77588 0 1176200 -376.77588 -376.77588 0.0015065314 0.0032152229 -0.001350362 0.0026547332 -376.77588 0 1176300 -376.77588 -376.77588 -9.0533883e-05 -6.9604458e-05 -9.5730403e-05 -0.00010626679 -376.77588 0 1176400 -376.77588 -376.77588 7.5945686e-07 6.8588155e-07 7.7199225e-07 8.2049677e-07 -376.77588 0 1176463 -376.77588 -376.77588 -2.1686629e-08 -1.443027e-08 -2.9951159e-08 -2.0678459e-08 -376.77588 0 Loop time of 0.752984 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.625898091 -376.775876749 -376.775876749 Force two-norm initial, final = 2.76145 5.581e-11 Force max component initial, final = 1.71021 3.85843e-11 Final line search alpha, max atom move = 1 3.85843e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68517 | 0.68517 | 0.68517 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014352 | 0.014352 | 0.014352 | 0.0 | 1.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.11 Other | | 0.05253 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176463 -376.60204 -376.60204 500.46068 -779.72673 152.04448 2129.0643 -376.60204 0 1176500 -376.72022 -376.72022 93.50274 122.14007 -139.73651 298.10466 -376.72022 0 1176600 -376.73565 -376.73565 -24.411643 -23.36138 -52.911398 3.0378495 -376.73565 0 1176700 -376.73676 -376.73676 -18.456566 -30.955642 15.575347 -39.989403 -376.73676 0 1176800 -376.7368 -376.7368 0.29873905 -0.10114854 0.27378339 0.72358231 -376.7368 0 1176900 -376.7368 -376.7368 -0.005672104 -0.042578151 0.034004741 -0.0084429024 -376.7368 0 1177000 -376.7368 -376.7368 -0.00084768552 -0.00072924291 -0.0016114558 -0.00020235781 -376.7368 0 1177100 -376.7368 -376.7368 -4.6775248e-06 2.8562591e-06 -3.2237055e-06 -1.3665128e-05 -376.7368 0 1177200 -376.7368 -376.7368 3.2128535e-07 2.827861e-07 3.6211678e-07 3.1895317e-07 -376.7368 0 1177245 -376.7368 -376.7368 -7.2882061e-09 1.1088411e-08 5.2579468e-11 -3.3005609e-08 -376.7368 0 Loop time of 0.880625 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.602038472 -376.736797383 -376.736797383 Force two-norm initial, final = 3.14501 5.29718e-11 Force max component initial, final = 2.74127 4.2415e-11 Final line search alpha, max atom move = 1 4.2415e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80324 | 0.80324 | 0.80324 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01636 | 0.01636 | 0.01636 | 0.0 | 1.86 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.10 Other | | 0.05999 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177245 -376.61046 -376.61046 285.40449 -1082.727 53.829576 1885.1109 -376.61046 0 1177300 -376.70501 -376.70501 -32.603449 -109.9994 15.730765 -3.5417071 -376.70501 0 1177400 -376.71092 -376.71092 -5.0164898 -21.570902 -8.5322598 15.053692 -376.71092 0 1177500 -376.71102 -376.71102 3.6186754 4.5506528 -2.8942875 9.1996608 -376.71102 0 1177600 -376.71103 -376.71103 0.047139076 0.29022846 -0.134898 -0.013913239 -376.71103 0 1177700 -376.71103 -376.71103 0.11279477 0.1242404 0.12063755 0.093506357 -376.71103 0 1177800 -376.71103 -376.71103 -0.00091917168 0.0010515534 -0.0022315699 -0.0015774986 -376.71103 0 1177900 -376.71103 -376.71103 -2.4744725e-07 -1.6656118e-06 2.5211878e-06 -1.5979178e-06 -376.71103 0 1178000 -376.71103 -376.71103 4.8240579e-09 -1.7941615e-08 6.0136426e-08 -2.7722637e-08 -376.71103 0 1178083 -376.71103 -376.71103 -3.6885633e-09 -1.8121542e-08 -1.5203573e-08 2.2259425e-08 -376.71103 0 Loop time of 0.959494 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.610457742 -376.71102724 -376.71102724 Force two-norm initial, final = 2.94702 4.24494e-11 Force max component initial, final = 2.43006 2.86326e-11 Final line search alpha, max atom move = 1 2.86326e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87522 | 0.87522 | 0.87522 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017922 | 0.017922 | 0.017922 | 0.0 | 1.87 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.10 Other | | 0.06528 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178083 -376.65051 -376.65051 239.34635 -772.57237 -17.582637 1508.1941 -376.65051 0 1178100 -376.69702 -376.69702 -120.24274 -724.16137 -249.62732 613.06049 -376.69702 0 1178200 -376.71717 -376.71717 19.487745 28.151652 16.113567 14.198015 -376.71717 0 1178300 -376.71782 -376.71782 1.8082587 -11.938343 5.5839558 11.779163 -376.71782 0 1178400 -376.71783 -376.71783 -0.79706844 -1.1966139 -0.72371969 -0.47087169 -376.71783 0 1178500 -376.71783 -376.71783 -0.099124621 0.012273725 -0.18728633 -0.12236126 -376.71783 0 1178544 -376.71783 -376.71783 -0.0052717271 0.0079993214 -0.0066256451 -0.017188858 -376.71783 0 Loop time of 0.538691 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.650510171 -376.717830907 -376.717830907 Force two-norm initial, final = 2.32054 3.267e-05 Force max component initial, final = 1.94469 2.21367e-05 Final line search alpha, max atom move = 1 2.21367e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48354 | 0.48354 | 0.48354 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010296 | 0.010296 | 0.010296 | 0.0 | 1.91 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.10 Other | | 0.04421 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17774 ave 17774 max 17774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17774 Ave neighs/atom = 153.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178544 -376.72623 -376.72623 431.96755 -119.82332 145.17439 1270.5516 -376.72623 0 1178600 -376.76793 -376.76793 15.904206 99.414942 -65.921303 14.218981 -376.76793 0 1178700 -376.76896 -376.76896 -2.9484237 -0.96955676 -2.2694607 -5.6062535 -376.76896 0 1178800 -376.76909 -376.76909 -1.9360411 -1.6456309 -2.5136708 -1.6488217 -376.76909 0 1178900 -376.7691 -376.7691 0.15456665 0.12332934 0.4626329 -0.12226228 -376.7691 0 1179000 -376.7691 -376.7691 0.0074855621 -0.0027441271 0.026490421 -0.0012896073 -376.7691 0 1179100 -376.7691 -376.7691 -0.0010741852 -0.0013552833 -0.0010696907 -0.00079758162 -376.7691 0 1179200 -376.7691 -376.7691 1.6932244e-06 -3.8640282e-06 -9.9462125e-07 9.9383226e-06 -376.7691 0 1179300 -376.7691 -376.7691 -6.725186e-09 -1.1214303e-08 -1.1122541e-08 2.1612862e-09 -376.7691 0 1179394 -376.7691 -376.7691 5.3800637e-09 4.7039085e-09 -4.8524776e-09 1.628876e-08 -376.7691 0 Loop time of 0.976012 on 1 procs for 850 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 = -376.72623167 -376.769095274 -376.769095274 Force two-norm initial, final = 1.81382 2.29072e-11 Force max component initial, final = 1.63762 2.09798e-11 Final line search alpha, max atom move = 1 2.09798e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88536 | 0.88536 | 0.88536 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01812 | 0.01812 | 0.01812 | 0.0 | 1.86 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.10 Other | | 0.07137 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179394 -376.83999 -376.83999 501.4763 627.14266 23.159247 854.127 -376.83999 0 1179400 -376.86215 -376.86215 -25.252717 -40.039245 -22.894102 -12.824806 -376.86215 0 1179500 -376.8725 -376.8725 39.165675 56.828348 34.360168 26.308508 -376.8725 0 1179600 -376.87283 -376.87283 -2.3067776 -4.8029442 -2.6397417 0.52235319 -376.87283 0 1179700 -376.87286 -376.87286 0.18659466 0.5197878 -0.10600625 0.14600244 -376.87286 0 1179800 -376.87286 -376.87286 0.021755816 -0.0016254078 0.054110589 0.012782268 -376.87286 0 1179812 -376.87286 -376.87286 0.010837707 0.011258734 0.012096165 0.009158222 -376.87286 0 Loop time of 0.478177 on 1 procs for 418 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 = -376.839992691 -376.872857186 -376.872857186 Force two-norm initial, final = 1.54372 2.77039e-05 Force max component initial, final = 1.10153 1.56224e-05 Final line search alpha, max atom move = 1 1.56224e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43502 | 0.43502 | 0.43502 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089958 | 0.0089958 | 0.0089958 | 0.0 | 1.88 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.10 Other | | 0.03356 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 152.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179812 -376.88967 -376.88967 506.73566 1032.25 -25.093213 513.0502 -376.88967 0 1179900 -376.93447 -376.93447 -4.2357021 -8.5379578 -6.180244 2.0110955 -376.93447 0 1180000 -376.93471 -376.93471 1.4293791 0.62471682 1.407624 2.2557963 -376.93471 0 1180100 -376.93471 -376.93471 2.2492007 0.88183396 1.1601359 4.7056321 -376.93471 0 1180200 -376.93471 -376.93471 -2.2750733 -3.2922609 -0.84285614 -2.6901029 -376.93471 0 1180300 -376.93472 -376.93472 -0.37933156 -0.6498669 -0.24401909 -0.2441087 -376.93472 0 1180400 -376.93472 -376.93472 -0.46361106 -0.92641188 -0.095066295 -0.369355 -376.93472 0 1180500 -376.93472 -376.93472 -0.13917724 -0.10931987 -0.25518182 -0.053030032 -376.93472 0 1180600 -376.93472 -376.93472 0.00061121253 0.00067473875 -0.0022362748 0.0033951736 -376.93472 0 1180700 -376.93472 -376.93472 6.9453307e-06 4.9183024e-05 2.4222674e-05 -5.2569705e-05 -376.93472 0 1180746 -376.93472 -376.93472 1.8095788e-08 -7.1753506e-06 2.0100179e-05 -1.2870541e-05 -376.93472 0 Loop time of 1.08116 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.889668175 -376.934715813 -376.934715813 Force two-norm initial, final = 1.65101 5.22414e-08 Force max component initial, final = 1.33283 2.60114e-08 Final line search alpha, max atom move = 1 2.60114e-08 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98381 | 0.98381 | 0.98381 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020345 | 0.020345 | 0.020345 | 0.0 | 1.88 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.11 Other | | 0.07566 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 152.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180746 -376.85398 -376.85398 380.00197 996.79285 -74.717581 217.93065 -376.85398 0 1180800 -376.92244 -376.92244 -32.00998 -25.299586 -82.252134 11.521781 -376.92244 0 1180900 -376.92274 -376.92274 0.57077896 1.2199052 -0.36396937 0.85640111 -376.92274 0 1181000 -376.92274 -376.92274 0.24975779 0.10100708 0.67065208 -0.022385802 -376.92274 0 1181100 -376.92274 -376.92274 0.0021017637 -0.0027450881 0.0041346945 0.0049156846 -376.92274 0 1181200 -376.92274 -376.92274 0.00041958941 0.00035158968 0.00051804783 0.00038913071 -376.92274 0 1181300 -376.92274 -376.92274 -1.0908719e-07 -4.5791525e-06 1.8724261e-06 2.3794648e-06 -376.92274 0 1181400 -376.92274 -376.92274 -5.4362907e-08 -3.6431089e-08 -5.7191123e-08 -6.946651e-08 -376.92274 0 1181418 -376.92274 -376.92274 -4.2873044e-09 -7.2407049e-09 -8.6345503e-09 3.013342e-09 -376.92274 0 Loop time of 0.770477 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.853984392 -376.9227433 -376.9227433 Force two-norm initial, final = 1.51921 1.57514e-11 Force max component initial, final = 1.28933 1.11857e-11 Final line search alpha, max atom move = 1 1.11857e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70136 | 0.70136 | 0.70136 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014684 | 0.014684 | 0.014684 | 0.0 | 1.91 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.10 Other | | 0.05353 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17688 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 152.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181418 -376.67676 -376.67676 682.22708 1667.4633 148.56962 230.64834 -376.67676 0 1181500 -376.7985 -376.7985 10.630806 87.139643 -58.687427 3.4402022 -376.7985 0 1181600 -376.79941 -376.79941 24.48412 26.980012 27.305223 19.167125 -376.79941 0 1181700 -376.79945 -376.79945 0.53375574 3.6276198 -2.420988 0.39463535 -376.79945 0 1181800 -376.79945 -376.79945 0.060808243 0.28596812 -0.12151987 0.017976484 -376.79945 0 1181900 -376.79945 -376.79945 0.004526158 0.0031006807 0.0036719672 0.0068058259 -376.79945 0 1182000 -376.79945 -376.79945 0.002634481 0.0011112751 0.00081922357 0.0059729442 -376.79945 0 1182100 -376.79945 -376.79945 0.0011503128 0.0015253913 0.0010476336 0.00087791355 -376.79945 0 1182140 -376.79945 -376.79945 8.1727398e-05 -0.00046983863 0.0002591336 0.00045588722 -376.79945 0 Loop time of 0.831069 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.676761842 -376.799447109 -376.799447109 Force two-norm initial, final = 2.35907 9.1956e-07 Force max component initial, final = 2.15921 6.06586e-07 Final line search alpha, max atom move = 1 6.06586e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75745 | 0.75745 | 0.75745 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015558 | 0.015558 | 0.015558 | 0.0 | 1.87 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.10 Other | | 0.0571 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182140 -376.41465 -376.41465 683.44923 1251.3251 287.80249 511.2201 -376.41465 0 1182200 -376.60759 -376.60759 109.99627 -61.348731 299.65556 91.681969 -376.60759 0 1182300 -376.89123 -376.89123 19.200829 -4.6427845 29.829533 32.415738 -376.89123 0 1182400 -376.89235 -376.89235 1.1323021 10.3622 -8.6322888 1.6669948 -376.89235 0 1182500 -376.89244 -376.89244 2.1534485 5.0050556 -0.83234933 2.2876393 -376.89244 0 1182600 -376.89246 -376.89246 -0.16457874 0.14985528 0.58568026 -1.2292717 -376.89246 0 1182700 -376.89246 -376.89246 0.025276014 0.081145644 0.099296271 -0.10461387 -376.89246 0 1182800 -376.89246 -376.89246 0.033742283 0.08488101 -0.021499475 0.037845313 -376.89246 0 1182865 -376.89246 -376.89246 0.0016885756 0.0085908135 -0.012716412 0.0091913253 -376.89246 0 Loop time of 0.873069 on 1 procs for 725 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 = -376.414654577 -376.892455417 -376.892455417 Force two-norm initial, final = 2.14481 3.69056e-05 Force max component initial, final = 1.62132 1.64533e-05 Final line search alpha, max atom move = 1 1.64533e-05 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76312 | 0.76312 | 0.76312 | 0.0 | 87.41 Neigh | 0.033104 | 0.033104 | 0.033104 | 0.0 | 3.79 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 2.01 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.10 Other | | 0.05826 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 153.948 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182865 -376.49718 -376.49718 652.23923 578.49408 131.20961 1247.014 -376.49718 0 1182900 -376.71738 -376.71738 474.95282 943.8155 -99.371344 580.41429 -376.71738 0 1183000 -376.7271 -376.7271 -66.118808 -66.401882 -93.604447 -38.350096 -376.7271 0 1183100 -376.72801 -376.72801 1.1669145 0.40415732 -1.7496288 4.8462149 -376.72801 0 1183200 -376.72802 -376.72802 0.85383106 0.65839164 1.3032884 0.5998131 -376.72802 0 1183300 -376.72802 -376.72802 0.66195182 0.29464993 1.0289937 0.66221182 -376.72802 0 1183400 -376.72802 -376.72802 -0.4171363 0.0024700308 -1.0191929 -0.23468603 -376.72802 0 1183500 -376.72802 -376.72802 0.15399574 0.1174775 0.19378421 0.1507255 -376.72802 0 1183600 -376.72802 -376.72802 -0.00068950245 -0.0031460302 0.0051526811 -0.0040751583 -376.72802 0 1183700 -376.72802 -376.72802 4.1002604e-06 -9.8459188e-06 5.632222e-05 -3.417552e-05 -376.72802 0 1183800 -376.72802 -376.72802 6.9461216e-08 -6.7065649e-07 3.5171837e-07 5.2732177e-07 -376.72802 0 1183833 -376.72802 -376.72802 -1.7523398e-08 -1.366652e-08 -1.2858658e-08 -2.6045014e-08 -376.72802 0 Loop time of 1.11424 on 1 procs for 968 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 = -376.49717984 -376.728019169 -376.728019169 Force two-norm initial, final = 2.28285 5.34704e-11 Force max component initial, final = 1.61162 3.37024e-11 Final line search alpha, max atom move = 1 3.37024e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0155 | 1.0155 | 1.0155 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020958 | 0.020958 | 0.020958 | 0.0 | 1.88 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.11 Other | | 0.07635 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183833 -376.25332 -376.25332 797.92354 -166.03379 209.53571 2350.2687 -376.25332 0 1183900 -376.47484 -376.47484 51.356621 52.058309 92.484358 9.5271948 -376.47484 0 1184000 -376.47607 -376.47607 -10.637557 -3.0788938 -17.356734 -11.477043 -376.47607 0 1184100 -376.47612 -376.47612 -1.860269 -5.8596327 6.1861279 -5.9073024 -376.47612 0 1184200 -376.47612 -376.47612 0.7295521 0.49456149 0.89068386 0.80341096 -376.47612 0 1184300 -376.47612 -376.47612 0.42051189 0.74805974 0.43616807 0.077307872 -376.47612 0 1184400 -376.47612 -376.47612 0.13509746 -0.01143846 0.17270378 0.24402706 -376.47612 0 1184500 -376.47612 -376.47612 0.063993759 0.11311694 0.073048917 0.0058154186 -376.47612 0 1184600 -376.47612 -376.47612 0.004538686 0.0029802957 0.0064976863 0.0041380759 -376.47612 0 1184640 -376.47612 -376.47612 0.00031591576 0.00051110296 9.6367221e-06 0.0004270076 -376.47612 0 Loop time of 0.918451 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.253323621 -376.476119668 -376.476119668 Force two-norm initial, final = 3.45513 1.23887e-06 Force max component initial, final = 3.03773 6.61751e-07 Final line search alpha, max atom move = 1 6.61751e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83643 | 0.83643 | 0.83643 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017514 | 0.017514 | 0.017514 | 0.0 | 1.91 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.10 Other | | 0.06339 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184640 -375.96677 -375.96677 1266.4407 -121.87108 484.2445 3436.9488 -375.96677 0 1184700 -376.18982 -376.18982 148.12014 64.881702 -413.93942 793.41813 -376.18982 0 1184800 -376.2397 -376.2397 -31.174648 -16.556016 -8.9377642 -68.030165 -376.2397 0 1184900 -376.2402 -376.2402 -3.9986754 -5.993724 7.1787213 -13.181023 -376.2402 0 1185000 -376.24027 -376.24027 -0.043157638 0.73492506 -0.42283322 -0.44156476 -376.24027 0 1185100 -376.24028 -376.24028 -0.43922127 -0.69614086 0.40479915 -1.0263221 -376.24028 0 1185200 -376.24028 -376.24028 0.030076947 0.18620034 0.013536063 -0.10950556 -376.24028 0 1185300 -376.24028 -376.24028 0.092835265 0.1166666 0.075888998 0.085950196 -376.24028 0 1185400 -376.24028 -376.24028 -0.0054325887 -0.0053482795 -0.016673217 0.0057237306 -376.24028 0 1185459 -376.24028 -376.24028 0.0018124513 0.0017043903 0.0017537521 0.0019792115 -376.24028 0 Loop time of 0.988546 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.966770144 -376.24027775 -376.24027775 Force two-norm initial, final = 4.78404 4.08874e-06 Force max component initial, final = 4.44994 2.56574e-06 Final line search alpha, max atom move = 1 2.56574e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86761 | 0.86761 | 0.86761 | 0.0 | 87.77 Neigh | 0.032833 | 0.032833 | 0.032833 | 0.0 | 3.32 Comm | 0.019855 | 0.019855 | 0.019855 | 0.0 | 2.01 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.10 Other | | 0.06711 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17778 ave 17778 max 17778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17778 Ave neighs/atom = 153.259 Neighbor list builds = 63 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185459 -375.91426 -375.91426 1176.4966 70.38205 469.17582 2989.9319 -375.91426 0 1185500 -376.06781 -376.06781 9.5622813 145.79223 -41.99902 -75.106364 -376.06781 0 1185600 -376.06984 -376.06984 5.0012131 6.1648474 -0.74362746 9.5824194 -376.06984 0 1185700 -376.06991 -376.06991 -0.272221 -0.49851656 0.26230848 -0.58045492 -376.06991 0 1185800 -376.06991 -376.06991 -0.091317303 -0.092054938 -0.11862457 -0.063272404 -376.06991 0 1185875 -376.06991 -376.06991 -8.0304202e-06 1.4414841e-05 -1.368199e-05 -2.4824112e-05 -376.06991 0 Loop time of 0.473867 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.914262768 -376.069912696 -376.069912696 Force two-norm initial, final = 4.20064 3.60881e-07 Force max component initial, final = 3.87661 1.67153e-07 Final line search alpha, max atom move = 1 1.67153e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43196 | 0.43196 | 0.43196 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008903 | 0.008903 | 0.008903 | 0.0 | 1.88 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.11 Other | | 0.03238 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17576 ave 17576 max 17576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17576 Ave neighs/atom = 151.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185875 -375.8127 -375.8127 962.05711 17.159903 578.18064 2290.8308 -375.8127 0 1185900 -375.92632 -375.92632 -243.77317 160.67033 -417.71206 -474.27777 -375.92632 0 1186000 -375.93259 -375.93259 -0.7836045 16.287595 -17.676192 -0.96221628 -375.93259 0 1186100 -375.93262 -375.93262 1.1071343 1.0704973 1.5579844 0.69292112 -375.93262 0 1186200 -375.93263 -375.93263 -0.4549517 -0.47076008 -0.70004476 -0.19405026 -375.93263 0 1186300 -375.93263 -375.93263 -0.03964782 -0.053734508 -0.052247917 -0.012961035 -375.93263 0 1186400 -375.93263 -375.93263 -0.0042823343 -0.001196456 -0.0037690482 -0.0078814987 -375.93263 0 1186500 -375.93263 -375.93263 -0.00036637424 -0.00072304467 -0.0005066315 0.00013055345 -375.93263 0 1186600 -375.93263 -375.93263 -5.0739641e-05 -4.7214457e-05 -6.4230254e-05 -4.0774212e-05 -375.93263 0 1186700 -375.93263 -375.93263 -7.1453585e-09 -2.6638959e-08 -2.5509704e-08 3.0712588e-08 -375.93263 0 1186720 -375.93263 -375.93263 -1.4743375e-08 -1.3894643e-08 -1.0502306e-08 -1.9833175e-08 -375.93263 0 Loop time of 0.974406 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.812697806 -375.932625378 -375.932625378 Force two-norm initial, final = 3.35557 3.66143e-11 Force max component initial, final = 2.97573 2.57689e-11 Final line search alpha, max atom move = 1 2.57689e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88766 | 0.88766 | 0.88766 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01847 | 0.01847 | 0.01847 | 0.0 | 1.90 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.10 Other | | 0.06713 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17520 ave 17520 max 17520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17520 Ave neighs/atom = 151.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186720 -375.72015 -375.72015 875.47173 475.08952 480.55798 1670.7677 -375.72015 0 1186800 -375.82197 -375.82197 -21.737737 -40.608284 5.030202 -29.635129 -375.82197 0 1186900 -375.82203 -375.82203 4.3786152 2.6653864 9.3379191 1.13254 -375.82203 0 1187000 -375.82204 -375.82204 0.67902091 0.62398854 0.76502482 0.64804935 -375.82204 0 1187100 -375.82204 -375.82204 -0.001861965 -0.0044849432 -0.0067740404 0.0056730887 -375.82204 0 1187184 -375.82204 -375.82204 0.00016216662 0.00059503242 0.0002165991 -0.00032513165 -375.82204 0 Loop time of 0.529515 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.72014688 -375.822036618 -375.822036618 Force two-norm initial, final = 2.63071 9.85437e-07 Force max component initial, final = 2.17314 7.7359e-07 Final line search alpha, max atom move = 1 7.7359e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48169 | 0.48169 | 0.48169 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010209 | 0.010209 | 0.010209 | 0.0 | 1.93 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.11 Other | | 0.03693 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17518 ave 17518 max 17518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17518 Ave neighs/atom = 151.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187184 -375.58916 -375.58916 954.72707 1256.6331 486.3876 1121.1605 -375.58916 0 1187200 -375.66418 -375.66418 -859.30703 -1234.9351 -488.52183 -854.46419 -375.66418 0 1187300 -375.6881 -375.6881 10.095798 9.7997371 11.430038 9.0576182 -375.6881 0 1187400 -375.68825 -375.68825 -0.33641074 0.07317639 -1.9516464 0.86923774 -375.68825 0 1187500 -375.68825 -375.68825 0.45915559 0.65919714 0.44704309 0.27122655 -375.68825 0 1187600 -375.68825 -375.68825 -0.047351995 -0.047545264 -0.022069381 -0.07244134 -375.68825 0 1187700 -375.68825 -375.68825 -0.00011727306 -6.3772638e-05 -0.00014656677 -0.00014147978 -375.68825 0 1187799 -375.68825 -375.68825 -7.5488704e-08 -9.6894269e-07 2.9507017e-07 4.4740641e-07 -375.68825 0 Loop time of 0.720753 on 1 procs for 615 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 = -375.58915502 -375.68825416 -375.68825416 Force two-norm initial, final = 2.49878 1.44799e-09 Force max component initial, final = 1.63673 1.26023e-09 Final line search alpha, max atom move = 1 1.26023e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65049 | 0.65049 | 0.65049 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013225 | 0.013225 | 0.013225 | 0.0 | 1.83 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.10 Other | | 0.05619 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17538 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17538 Ave neighs/atom = 151.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187799 -375.362 -375.362 784.74971 1637.3344 357.64453 359.27019 -375.362 0 1187800 -375.36398 -375.36398 -625.03568 25.778908 -1039.3877 -861.49823 -375.36398 0 1187900 -375.49357 -375.49357 38.97939 12.70651 112.17736 -7.9456985 -375.49357 0 1188000 -375.49413 -375.49413 13.756336 20.50302 4.0732942 16.692695 -375.49413 0 1188100 -375.49416 -375.49416 -1.6215243 1.1079934 -3.336998 -2.6355682 -375.49416 0 1188200 -375.49416 -375.49416 0.0044230031 0.0041018622 0.0016555704 0.0075115766 -375.49416 0 1188300 -375.49416 -375.49416 -1.1746918e-06 -2.6031161e-05 2.8856701e-05 -6.3496162e-06 -375.49416 0 1188385 -375.49416 -375.49416 -1.4899203e-07 -1.6798761e-06 4.8548981e-06 -3.6219981e-06 -375.49416 0 Loop time of 0.662598 on 1 procs for 586 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 = -375.361995646 -375.494160605 -375.494160605 Force two-norm initial, final = 2.4333 8.53938e-09 Force max component initial, final = 2.13547 6.33534e-09 Final line search alpha, max atom move = 1 6.33534e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6031 | 0.6031 | 0.6031 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012307 | 0.012307 | 0.012307 | 0.0 | 1.86 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.12 Other | | 0.04631 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188385 -375.12709 -375.12709 674.60248 1730.7217 225.80755 67.278228 -375.12709 0 1188400 -375.30006 -375.30006 -222.16392 -1412.3971 487.30654 258.59884 -375.30006 0 1188500 -375.32071 -375.32071 -17.107678 -74.616415 -0.15831851 23.4517 -375.32071 0 1188600 -375.32123 -375.32123 22.304938 34.996358 20.722738 11.195718 -375.32123 0 1188700 -375.32127 -375.32127 -0.12099796 0.74511252 -1.8803448 0.77223842 -375.32127 0 1188800 -375.32128 -375.32128 -0.3407933 -0.70034309 0.26962757 -0.59166436 -375.32128 0 1188900 -375.32128 -375.32128 -0.21648904 -0.25327864 -0.38437976 -0.011808725 -375.32128 0 1189000 -375.32128 -375.32128 -0.06089214 -0.02399922 -0.1941221 0.035444901 -375.32128 0 1189100 -375.32128 -375.32128 -0.026840269 -0.025908225 -0.0027043714 -0.051908212 -375.32128 0 1189200 -375.32128 -375.32128 -0.00011838513 -0.00010364087 -0.00015533737 -9.6177148e-05 -375.32128 0 1189300 -375.32128 -375.32128 -4.2359476e-08 -1.5027506e-07 5.2817135e-07 -5.0497471e-07 -375.32128 0 1189400 -375.32128 -375.32128 2.1542449e-08 3.6576842e-08 9.0575875e-09 1.8992917e-08 -375.32128 0 1189500 -375.32128 -375.32128 5.099e-10 -9.3901596e-10 5.0197189e-09 -2.5510029e-09 -375.32128 0 1189503 -375.32128 -375.32128 2.9351826e-10 1.7741842e-09 -7.8065233e-10 -1.1297712e-10 -375.32128 0 Loop time of 1.28374 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.127090565 -375.321276578 -375.321276578 Force two-norm initial, final = 2.59155 3.12995e-12 Force max component initial, final = 2.25873 2.31175e-12 Final line search alpha, max atom move = 1 2.31175e-12 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1687 | 1.1687 | 1.1687 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023818 | 0.023818 | 0.023818 | 0.0 | 1.86 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.10 Other | | 0.08972 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17602 ave 17602 max 17602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17602 Ave neighs/atom = 151.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189503 -375.03975 -375.03975 495.54121 1318.4334 170.49279 -2.3026145 -375.03975 0 1189600 -375.23508 -375.23508 -88.138912 -116.75218 -89.881586 -57.782966 -375.23508 0 1189700 -375.23591 -375.23591 -1.4015514 -1.0612101 -3.3001806 0.15673636 -375.23591 0 1189800 -375.23596 -375.23596 -0.42756192 -0.68005572 0.1033944 -0.70602444 -375.23596 0 1189900 -375.23596 -375.23596 0.02679777 0.0089295829 0.029365098 0.042098629 -375.23596 0 1189966 -375.23596 -375.23596 0.0078516692 0.0081053096 0.014328634 0.0011210639 -375.23596 0 Loop time of 0.525214 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.039752833 -375.235962747 -375.235962747 Force two-norm initial, final = 2.3016 2.21066e-05 Force max component initial, final = 1.72058 1.86949e-05 Final line search alpha, max atom move = 1 1.86949e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.478 | 0.478 | 0.478 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098033 | 0.0098033 | 0.0098033 | 0.0 | 1.87 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.10 Other | | 0.03677 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 151.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189966 -375.04919 -375.04919 -131.9613 131.65461 -65.357238 -462.18128 -375.04919 0 1190000 -375.20854 -375.20854 250.52114 299.56353 331.13106 120.86881 -375.20854 0 1190100 -375.21744 -375.21744 13.763197 2.6187963 39.542376 -0.87158192 -375.21744 0 1190200 -375.21775 -375.21775 -3.5108974 -20.835278 10.743156 -0.44056941 -375.21775 0 1190300 -375.21777 -375.21777 0.23282315 0.25218812 0.25653082 0.18975051 -375.21777 0 1190400 -375.21777 -375.21777 -0.022424727 0.021411497 -0.07451857 -0.014167109 -375.21777 0 1190500 -375.21777 -375.21777 -0.0031723361 -0.011425975 0.0051801017 -0.0032711352 -375.21777 0 1190600 -375.21777 -375.21777 5.4711532e-05 -0.00021176889 0.00054842697 -0.00017252349 -375.21777 0 1190700 -375.21777 -375.21777 -1.7583573e-06 1.2717521e-05 -5.8100403e-06 -1.2182553e-05 -375.21777 0 1190752 -375.21777 -375.21777 -2.7508163e-07 -2.5642825e-07 -2.4525901e-07 -3.2355762e-07 -375.21777 0 Loop time of 0.910271 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.049187904 -375.217774045 -375.217774045 Force two-norm initial, final = 1.76316 6.9862e-10 Force max component initial, final = 1.04029 4.21678e-10 Final line search alpha, max atom move = 1 4.21678e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82874 | 0.82874 | 0.82874 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017234 | 0.017234 | 0.017234 | 0.0 | 1.89 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.10 Other | | 0.06316 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17520 ave 17520 max 17520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17520 Ave neighs/atom = 151.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190752 -375.24206 -375.24206 20.929957 160.6401 42.021094 -139.87132 -375.24206 0 1190800 -375.25551 -375.25551 38.454242 53.101589 27.283895 34.977244 -375.25551 0 1190900 -375.25687 -375.25687 -1.7067151 0.23663973 -2.2671039 -3.0896811 -375.25687 0 1191000 -375.25693 -375.25693 -2.4232766 -0.76559972 -2.4314926 -4.0727376 -375.25693 0 1191100 -375.25694 -375.25694 -0.059505077 0.68407232 -0.5030239 -0.35956365 -375.25694 0 1191188 -375.25694 -375.25694 -0.0024773595 -0.0044582885 0.0030911094 -0.0060648995 -375.25694 0 Loop time of 0.491323 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.242059651 -375.256944069 -375.256944069 Force two-norm initial, final = 0.536205 1.10943e-05 Force max component initial, final = 0.209663 7.91655e-06 Final line search alpha, max atom move = 1 7.91655e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44661 | 0.44661 | 0.44661 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094752 | 0.0094752 | 0.0094752 | 0.0 | 1.93 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.10 Other | | 0.03467 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17496 ave 17496 max 17496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17496 Ave neighs/atom = 150.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191188 -375.08358 -375.08358 -102.98782 3.3768152 -106.95169 -205.3886 -375.08358 0 1191200 -375.21007 -375.21007 19.625324 146.84069 184.7727 -272.73742 -375.21007 0 1191300 -375.23122 -375.23122 16.090587 87.30688 -16.07831 -22.95681 -375.23122 0 1191400 -375.2322 -375.2322 5.7914175 -1.1486041 13.12069 5.402167 -375.2322 0 1191500 -375.23238 -375.23238 -2.3180997 2.8194646 -4.9170012 -4.8567626 -375.23238 0 1191600 -375.23239 -375.23239 -0.29160212 -0.21508886 -0.50046712 -0.15925038 -375.23239 0 1191700 -375.23239 -375.23239 -0.083532949 -0.10689969 -0.20238639 0.058687234 -375.23239 0 1191800 -375.23239 -375.23239 -0.0013753323 -0.0020540825 -0.0011588606 -0.00091305385 -375.23239 0 1191808 -375.23239 -375.23239 -0.0058857018 0.0011264384 -0.0076049401 -0.011178604 -375.23239 0 Loop time of 0.693065 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.083584662 -375.232388525 -375.232388525 Force two-norm initial, final = 1.69112 1.79536e-05 Force max component initial, final = 1.03746 1.45614e-05 Final line search alpha, max atom move = 1 1.45614e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63164 | 0.63164 | 0.63164 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013195 | 0.013195 | 0.013195 | 0.0 | 1.90 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.10 Other | | 0.04737 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17494 ave 17494 max 17494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17494 Ave neighs/atom = 150.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191808 -375.04797 -375.04797 213.17435 348.97196 -228.45167 519.00277 -375.04797 0 1191900 -375.18962 -375.18962 61.30589 16.276074 159.70612 7.9354762 -375.18962 0 1192000 -375.19005 -375.19005 -1.2240009 4.1585532 -4.6835127 -3.1470432 -375.19005 0 1192100 -375.1901 -375.1901 4.4568128 4.2085489 4.7545232 4.4073663 -375.1901 0 1192200 -375.19011 -375.19011 -2.0541079 -1.5441647 -2.8800304 -1.7381284 -375.19011 0 1192300 -375.19011 -375.19011 -0.025703735 -0.010908591 -0.025279451 -0.040923162 -375.19011 0 1192400 -375.19011 -375.19011 0.02557611 0.042144713 0.033031634 0.0015519823 -375.19011 0 1192500 -375.19011 -375.19011 -0.010000584 -0.0054235548 -0.017243244 -0.0073349544 -375.19011 0 1192600 -375.19011 -375.19011 3.4721834e-08 2.0048978e-05 -4.9690284e-06 -1.4975784e-05 -375.19011 0 1192700 -375.19011 -375.19011 -1.3872966e-07 -1.4908708e-07 -1.5372225e-07 -1.1337965e-07 -375.19011 0 1192800 -375.19011 -375.19011 6.7471562e-09 9.5721731e-09 7.0473411e-09 3.6219544e-09 -375.19011 0 1192809 -375.19011 -375.19011 1.6879412e-09 4.8348942e-09 1.5128684e-09 -1.2839391e-09 -375.19011 0 Loop time of 1.16187 on 1 procs for 1001 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 = -375.047971292 -375.190109182 -375.190109182 Force two-norm initial, final = 1.80172 7.58209e-12 Force max component initial, final = 0.91735 6.33749e-12 Final line search alpha, max atom move = 1 6.33749e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02267 | 0.02267 | 0.02267 | 0.0 | 1.95 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.11 Other | | 0.07978 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17500 ave 17500 max 17500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17500 Ave neighs/atom = 150.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192809 -374.98502 -374.98502 174.33014 335.93728 -546.79181 733.84495 -374.98502 0 1192900 -375.13634 -375.13634 10.241051 7.4472456 35.062069 -11.786162 -375.13634 0 1193000 -375.18148 -375.18148 -109.9185 -176.6139 -699.69853 546.55694 -375.18148 0 1193100 -375.33586 -375.33586 -169.72557 490.44812 -385.61622 -614.0086 -375.33586 0 1193200 -375.36791 -375.36791 22.067841 60.609374 28.169409 -22.575261 -375.36791 0 1193300 -375.36916 -375.36916 -50.989478 -23.766719 -57.629971 -71.571744 -375.36916 0 1193400 -375.36932 -375.36932 6.2571553 -2.5746187 11.205243 10.140842 -375.36932 0 1193500 -375.36933 -375.36933 1.068167 2.2035623 0.079787642 0.92115123 -375.36933 0 1193600 -375.36933 -375.36933 -0.53350732 -0.15433546 -0.71626543 -0.72992107 -375.36933 0 1193700 -375.36933 -375.36933 -0.33465203 -0.43690762 -0.39530888 -0.1717396 -375.36933 0 1193800 -375.36933 -375.36933 -0.11896764 -0.23004922 -0.081860441 -0.044993272 -375.36933 0 1193900 -375.36933 -375.36933 -0.000934009 0.0028151669 -0.02360834 0.017991146 -375.36933 0 1194000 -375.36933 -375.36933 1.3725784e-06 -3.7916805e-06 1.7672838e-05 -9.7634226e-06 -375.36933 0 1194100 -375.36933 -375.36933 -4.5635123e-08 -4.4355897e-09 -6.8376867e-08 -6.4092911e-08 -375.36933 0 1194200 -375.36933 -375.36933 -8.0874208e-09 -3.2484802e-09 -1.6317979e-08 -4.6958029e-09 -375.36933 0 1194272 -375.36933 -375.36933 -1.6664477e-09 6.0941539e-11 -2.2793067e-09 -2.7809779e-09 -375.36933 0 Loop time of 1.75797 on 1 procs for 1463 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 = -374.985016299 -375.369327619 -375.369327619 Force two-norm initial, final = 1.97613 6.982e-12 Force max component initial, final = 0.95983 3.652e-12 Final line search alpha, max atom move = 1 3.652e-12 Iterations, force evaluations = 1463 2925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5369 | 1.5369 | 1.5369 | 0.0 | 87.43 Neigh | 0.060898 | 0.060898 | 0.060898 | 0.0 | 3.46 Comm | 0.038852 | 0.038852 | 0.038852 | 0.0 | 2.21 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.02 Modify | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.10 Other | | 0.1193 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17460 ave 17460 max 17460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17460 Ave neighs/atom = 150.517 Neighbor list builds = 114 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194272 -375.43081 -375.43081 -275.62546 636.00321 -648.40376 -814.47584 -375.43081 0 1194300 -375.607 -375.607 43.969178 203.82466 130.65097 -202.5681 -375.607 0 1194400 -375.61849 -375.61849 -21.631125 -8.1919197 -7.181338 -49.520118 -375.61849 0 1194500 -375.61885 -375.61885 21.051602 11.804598 31.004162 20.346045 -375.61885 0 1194600 -375.61886 -375.61886 -0.051431936 -1.5912782 -0.71023682 2.1472192 -375.61886 0 1194700 -375.61886 -375.61886 -0.086530037 -0.057312495 -0.10248552 -0.099792093 -375.61886 0 1194800 -375.61886 -375.61886 -8.4744509e-06 -6.2383117e-07 -3.7340307e-05 1.2540785e-05 -375.61886 0 1194845 -375.61886 -375.61886 7.6369845e-05 2.3619755e-05 9.2457872e-05 0.00011303191 -375.61886 0 Loop time of 0.654162 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 = -375.430814889 -375.618857087 -375.618857087 Force two-norm initial, final = 2.27126 2.04095e-07 Force max component initial, final = 1.05526 1.4654e-07 Final line search alpha, max atom move = 1 1.4654e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59503 | 0.59503 | 0.59503 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012355 | 0.012355 | 0.012355 | 0.0 | 1.89 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.10 Other | | 0.04599 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194845 -375.64823 -375.64823 -88.021784 436.74456 -471.08363 -229.72628 -375.64823 0 1194900 -375.85869 -375.85869 -11.886052 -32.437319 30.748476 -33.969315 -375.85869 0 1195000 -375.86411 -375.86411 9.8688421 3.6381411 5.0655181 20.902867 -375.86411 0 1195100 -375.86468 -375.86468 -2.9364492 -2.9165668 0.036985578 -5.9297665 -375.86468 0 1195200 -375.8647 -375.8647 -0.5453624 -0.84595159 0.0857865 -0.87592212 -375.8647 0 1195300 -375.8647 -375.8647 -0.11890843 -0.60859219 0.28896493 -0.037098017 -375.8647 0 1195400 -375.86471 -375.86471 0.0016743247 -0.0013492484 -0.002681023 0.0090532455 -375.86471 0 1195500 -375.86471 -375.86471 5.4080289e-06 0.00011123174 -0.0001097046 1.4696953e-05 -375.86471 0 1195600 -375.86471 -375.86471 4.7804355e-08 2.557487e-07 -1.2513043e-08 -9.9822591e-08 -375.86471 0 1195700 -375.86471 -375.86471 -5.538797e-09 -6.9007599e-09 -7.3000299e-09 -2.4156013e-09 -375.86471 0 1195711 -375.86471 -375.86471 1.3706246e-08 -5.3153767e-09 2.4354258e-08 2.2079856e-08 -375.86471 0 Loop time of 1.02497 on 1 procs for 866 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 = -375.648225158 -375.864705007 -375.864705007 Force two-norm initial, final = 1.85021 4.42908e-11 Force max component initial, final = 0.609904 3.15322e-11 Final line search alpha, max atom move = 1 3.15322e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93038 | 0.93038 | 0.93038 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019057 | 0.019057 | 0.019057 | 0.0 | 1.86 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.10 Other | | 0.07432 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17622 ave 17622 max 17622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17622 Ave neighs/atom = 151.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195711 -375.89693 -375.89693 167.52907 108.61925 -122.48509 516.45304 -375.89693 0 1195800 -376.12367 -376.12367 -11.321603 29.108279 -5.5616379 -57.511451 -376.12367 0 1195900 -376.12554 -376.12554 13.986246 13.95583 17.927289 10.075619 -376.12554 0 1196000 -376.12557 -376.12557 4.5448907 4.7045286 3.5387237 5.3914199 -376.12557 0 1196100 -376.12557 -376.12557 -1.0531517 -1.0673846 -1.4623289 -0.62974166 -376.12557 0 1196200 -376.12557 -376.12557 -0.0058701706 -0.045505494 0.067861163 -0.039966181 -376.12557 0 1196279 -376.12557 -376.12557 0.0083292567 0.0074504978 0.0045175114 0.013019761 -376.12557 0 Loop time of 0.666587 on 1 procs for 568 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 = -375.896926236 -376.125566442 -376.125566442 Force two-norm initial, final = 1.7347 2.40242e-05 Force max component initial, final = 0.667896 1.68136e-05 Final line search alpha, max atom move = 1 1.68136e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60845 | 0.60845 | 0.60845 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012306 | 0.012306 | 0.012306 | 0.0 | 1.85 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.11 Other | | 0.045 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196279 -376.19328 -376.19328 -32.742203 -812.52777 -63.652312 777.95348 -376.19328 0 1196300 -376.35052 -376.35052 -229.75346 -54.294655 -859.83515 224.86943 -376.35052 0 1196400 -376.37562 -376.37562 -36.210703 -60.153248 7.8539865 -56.332847 -376.37562 0 1196500 -376.37716 -376.37716 0.47279383 7.4327069 0.20937622 -6.2237016 -376.37716 0 1196600 -376.37718 -376.37718 0.82331189 0.71572648 1.5891313 0.16507785 -376.37718 0 1196700 -376.37718 -376.37718 -0.013760894 -0.039141617 0.0075437377 -0.0096848016 -376.37718 0 1196800 -376.37718 -376.37718 -0.00034307004 0.0005865249 -0.0003915082 -0.0012242268 -376.37718 0 1196900 -376.37718 -376.37718 -9.4754551e-06 -1.3366624e-05 -8.4385813e-06 -6.6211598e-06 -376.37718 0 1197000 -376.37718 -376.37718 -1.3670113e-07 -8.7906069e-08 -1.7597893e-07 -1.462184e-07 -376.37718 0 1197076 -376.37718 -376.37718 -5.2577054e-09 -2.1300511e-09 -5.7173811e-09 -7.9256838e-09 -376.37718 0 Loop time of 0.92413 on 1 procs for 797 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 = -376.193283549 -376.377184081 -376.377184081 Force two-norm initial, final = 1.97169 1.47905e-11 Force max component initial, final = 1.05041 1.02283e-11 Final line search alpha, max atom move = 1 1.02283e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83884 | 0.83884 | 0.83884 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016871 | 0.016871 | 0.016871 | 0.0 | 1.83 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.10 Other | | 0.06737 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17672 ave 17672 max 17672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17672 Ave neighs/atom = 152.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197076 -376.40512 -376.40512 -81.360108 -1197.9573 -35.768869 989.6458 -376.40512 0 1197100 -376.51577 -376.51577 -223.82791 -248.50545 -356.30696 -66.671335 -376.51577 0 1197200 -376.5219 -376.5219 1.8027464 17.23935 10.199809 -22.030919 -376.5219 0 1197300 -376.52203 -376.52203 0.45855715 -0.23589291 1.1539311 0.45763325 -376.52203 0 1197400 -376.52203 -376.52203 0.0026836082 -0.053278646 0.03488874 0.026440731 -376.52203 0 1197456 -376.52203 -376.52203 0.0046615846 -0.0028521006 0.0054373647 0.01139949 -376.52203 0 Loop time of 0.427957 on 1 procs for 380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.405121902 -376.522028764 -376.522028764 Force two-norm initial, final = 2.24414 1.86712e-05 Force max component initial, final = 1.54891 1.46988e-05 Final line search alpha, max atom move = 1 1.46988e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38654 | 0.38654 | 0.38654 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078723 | 0.0078723 | 0.0078723 | 0.0 | 1.84 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.10 Other | | 0.03306 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17678 ave 17678 max 17678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17678 Ave neighs/atom = 152.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197456 -376.47658 -376.47658 -85.743175 -1091.8093 226.23116 608.34866 -376.47658 0 1197500 -376.55655 -376.55655 -24.751047 -95.650484 46.657641 -25.260299 -376.55655 0 1197600 -376.55782 -376.55782 -3.8520261 4.3806754 0.91972936 -16.856483 -376.55782 0 1197700 -376.55792 -376.55792 0.17901881 0.49190013 -0.028466632 0.073622933 -376.55792 0 1197800 -376.55793 -376.55793 -1.3852114 -1.8491185 -0.62079304 -1.6857226 -376.55793 0 1197900 -376.55793 -376.55793 0.10823462 0.24232957 -0.033227202 0.11560148 -376.55793 0 1198000 -376.55793 -376.55793 0.18007356 0.17539939 0.071091296 0.29373001 -376.55793 0 1198100 -376.55793 -376.55793 0.10261637 0.1280783 0.040533878 0.13923693 -376.55793 0 1198200 -376.55793 -376.55793 0.033520376 0.027494798 0.048055486 0.025010844 -376.55793 0 1198300 -376.55793 -376.55793 1.9648053e-05 7.0712679e-05 -0.00012462775 0.00011285922 -376.55793 0 1198400 -376.55793 -376.55793 2.7413623e-06 2.4422909e-06 3.608899e-06 2.172897e-06 -376.55793 0 1198500 -376.55793 -376.55793 5.365527e-09 4.6960977e-09 9.5167457e-09 1.8837376e-09 -376.55793 0 1198513 -376.55793 -376.55793 -1.5682761e-10 -1.2743829e-09 -1.2670071e-09 2.0709072e-09 -376.55793 0 Loop time of 1.22011 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.476576484 -376.557932075 -376.557932075 Force two-norm initial, final = 1.84285 6.64453e-12 Force max component initial, final = 1.41113 2.66961e-12 Final line search alpha, max atom move = 1 2.66961e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1093 | 1.1093 | 1.1093 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 2.04 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.11 Other | | 0.08443 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198513 -376.54486 -376.54486 -505.276 -1242.9437 -14.965859 -257.91842 -376.54486 0 1198600 -376.6175 -376.6175 21.674886 80.141238 1.9573583 -17.073937 -376.6175 0 1198700 -376.61777 -376.61777 7.3194946 -9.2315762 30.192416 0.9976435 -376.61777 0 1198800 -376.61779 -376.61779 -1.6982223 0.52114358 -4.8636384 -0.75217208 -376.61779 0 1198900 -376.61779 -376.61779 -0.012370201 0.054487913 -0.042640904 -0.048957612 -376.61779 0 1199000 -376.61779 -376.61779 -0.00060834499 0.00021985547 -0.00053034285 -0.0015145476 -376.61779 0 1199100 -376.61779 -376.61779 -0.00028420256 -0.00047167331 5.3191083e-05 -0.00043412547 -376.61779 0 1199200 -376.61779 -376.61779 -1.2464316e-07 -9.2296896e-07 -3.5274369e-07 9.0178317e-07 -376.61779 0 1199300 -376.61779 -376.61779 1.751781e-07 2.0202754e-07 1.191532e-07 2.0435357e-07 -376.61779 0 1199354 -376.61779 -376.61779 -2.7766081e-09 -1.8597037e-09 -1.7201107e-09 -4.7500099e-09 -376.61779 0 Loop time of 0.974727 on 1 procs for 841 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 = -376.544861521 -376.617786927 -376.617786927 Force two-norm initial, final = 1.83198 1.04095e-11 Force max component initial, final = 1.6043 6.11272e-12 Final line search alpha, max atom move = 1 6.11272e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88688 | 0.88688 | 0.88688 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018548 | 0.018548 | 0.018548 | 0.0 | 1.90 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.10 Other | | 0.06815 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199354 -376.71004 -376.71004 -514.89821 -466.06846 -69.309375 -1009.3168 -376.71004 0 1199400 -376.77533 -376.77533 -350.34955 99.725487 -557.00013 -593.774 -376.77533 0 1199500 -376.78353 -376.78353 1.0902508 9.0937999 -7.5667653 1.7437179 -376.78353 0 1199600 -376.78361 -376.78361 -1.3725309 -4.8883294 -0.20260402 0.97334068 -376.78361 0 1199700 -376.78361 -376.78361 0.84731804 1.2313014 0.60414629 0.70650643 -376.78361 0 1199800 -376.78361 -376.78361 0.0015592517 -0.028185413 -0.0088628766 0.041726044 -376.78361 0 1199848 -376.78361 -376.78361 -0.0051948351 0.0019653066 -0.044437405 0.026887593 -376.78361 0 Loop time of 0.567745 on 1 procs for 494 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 = -376.710035395 -376.783610697 -376.783610697 Force two-norm initial, final = 1.67653 6.80468e-05 Force max component initial, final = 1.29938 5.70217e-05 Final line search alpha, max atom move = 1 5.70217e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5169 | 0.5169 | 0.5169 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010743 | 0.010743 | 0.010743 | 0.0 | 1.89 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.10 Other | | 0.03941 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199848 -376.99501 -376.99501 -459.96705 592.57369 -118.19322 -1854.2816 -376.99501 0 1199900 -377.06207 -377.06207 -19.098156 -27.075798 -49.130724 18.912055 -377.06207 0 1200000 -377.0635 -377.0635 -4.7589624 -18.667132 6.7231114 -2.3328664 -377.0635 0 1200100 -377.06371 -377.06371 1.2424751 1.1448299 0.39570454 2.186891 -377.06371 0 1200200 -377.06371 -377.06371 -0.026165408 -0.47399566 1.525961 -1.1304616 -377.06371 0 1200300 -377.06371 -377.06371 -0.027386611 0.058995312 -0.042942233 -0.098212912 -377.06371 0 1200400 -377.06371 -377.06371 -0.0070135355 -0.0043491359 -0.0071247808 -0.0095666898 -377.06371 0 1200500 -377.06371 -377.06371 -0.0016402894 -0.0032991604 -0.0012521306 -0.00036957739 -377.06371 0 1200600 -377.06371 -377.06371 -1.1335636e-05 -9.7639169e-06 -1.5140212e-05 -9.1027805e-06 -377.06371 0 1200700 -377.06371 -377.06371 2.5139744e-08 2.141808e-08 2.6097753e-08 2.79034e-08 -377.06371 0 1200738 -377.06371 -377.06371 7.4748673e-10 -5.1550906e-09 8.5424674e-09 -1.1449165e-09 -377.06371 0 Loop time of 1.01809 on 1 procs for 890 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 = -376.995014157 -377.063706803 -377.063706803 Force two-norm initial, final = 2.66499 1.5547e-11 Force max component initial, final = 2.3806 1.09453e-11 Final line search alpha, max atom move = 1 1.09453e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92576 | 0.92576 | 0.92576 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019156 | 0.019156 | 0.019156 | 0.0 | 1.88 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.10 Other | | 0.07194 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17838 ave 17838 max 17838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17838 Ave neighs/atom = 153.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200738 -377.23374 -377.23374 -256.07984 1747.6376 27.476702 -2543.3538 -377.23374 0 1200800 -377.35477 -377.35477 -3.8749463 23.709523 -139.57015 104.23578 -377.35477 0 1200900 -377.3596 -377.3596 -0.24622764 -4.7797409 40.843571 -36.802514 -377.3596 0 1201000 -377.36023 -377.36023 -29.881835 -10.227737 -38.359046 -41.058721 -377.36023 0 1201100 -377.36024 -377.36024 -0.05659596 -0.28444566 0.44271795 -0.32806017 -377.36024 0 1201200 -377.36024 -377.36024 0.03568537 0.017951512 0.05449563 0.034608969 -377.36024 0 1201232 -377.36024 -377.36024 0.0016628882 0.0059996106 0.00069564951 -0.0017065956 -377.36024 0 Loop time of 0.610955 on 1 procs for 494 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 = -377.23373731 -377.360242716 -377.360242716 Force two-norm initial, final = 4.07842 8.1418e-06 Force max component initial, final = 3.26043 7.64253e-06 Final line search alpha, max atom move = 1 7.64253e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52306 | 0.52306 | 0.52306 | 0.0 | 85.61 Neigh | 0.035165 | 0.035165 | 0.035165 | 0.0 | 5.76 Comm | 0.012353 | 0.012353 | 0.012353 | 0.0 | 2.02 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.10 Other | | 0.03965 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 67 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201232 -377.41122 -377.41122 -24.167194 2565.2249 -51.535768 -2586.1907 -377.41122 0 1201300 -377.60406 -377.60406 -66.009187 -98.009603 -15.924035 -84.093922 -377.60406 0 1201400 -377.60684 -377.60684 4.4812599 -26.636925 36.867357 3.2133468 -377.60684 0 1201500 -377.60721 -377.60721 3.5855548 4.6682743 2.9098669 3.1785232 -377.60721 0 1201600 -377.60723 -377.60723 -0.018001082 0.015811296 -0.016457224 -0.053357317 -377.60723 0 1201700 -377.60723 -377.60723 5.7909362e-05 0.00079780409 -0.0023932128 0.0017691368 -377.60723 0 1201800 -377.60723 -377.60723 -6.409898e-06 -5.1918763e-05 7.5679501e-06 2.5121119e-05 -377.60723 0 1201900 -377.60723 -377.60723 1.3651203e-08 2.4603037e-07 -1.8182716e-07 -2.3249604e-08 -377.60723 0 1201931 -377.60723 -377.60723 2.5475276e-08 3.7752625e-08 1.786014e-08 2.0813064e-08 -377.60723 0 Loop time of 0.845622 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 = -377.411223834 -377.607231322 -377.607231322 Force two-norm initial, final = 4.80285 6.30719e-11 Force max component initial, final = 3.30974 4.8123e-11 Final line search alpha, max atom move = 1 4.8123e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75 | 0.75 | 0.75 | 0.0 | 88.69 Neigh | 0.022668 | 0.022668 | 0.022668 | 0.0 | 2.68 Comm | 0.016384 | 0.016384 | 0.016384 | 0.0 | 1.94 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.10 Other | | 0.05558 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18004 ave 18004 max 18004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18004 Ave neighs/atom = 155.207 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201931 -377.50933 -377.50933 524.85373 2692.0042 291.62154 -1409.0646 -377.50933 0 1202000 -377.72783 -377.72783 -2.1560437 -59.026065 -18.069381 70.627314 -377.72783 0 1202100 -377.7314 -377.7314 6.205915 7.6394901 6.7453385 4.2329163 -377.7314 0 1202200 -377.73142 -377.73142 -2.3242247 -2.4688631 -2.9302832 -1.5735279 -377.73142 0 1202300 -377.73143 -377.73143 -0.0039239913 0.0057095365 -0.045335949 0.027854438 -377.73143 0 1202400 -377.73143 -377.73143 8.7100792e-05 8.907531e-05 -3.1791333e-05 0.0002040184 -377.73143 0 1202437 -377.73143 -377.73143 8.6599411e-05 6.7824792e-05 0.00025051696 -5.8543524e-05 -377.73143 0 Loop time of 0.586388 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.50933232 -377.731426133 -377.731426133 Force two-norm initial, final = 4.11879 3.72791e-07 Force max component initial, final = 3.44461 3.20876e-07 Final line search alpha, max atom move = 1 3.20876e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53548 | 0.53548 | 0.53548 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010756 | 0.010756 | 0.010756 | 0.0 | 1.83 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.11 Other | | 0.03941 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17890 ave 17890 max 17890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17890 Ave neighs/atom = 154.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202437 -377.36805 -377.36805 1456.6108 3010.0777 903.93479 455.81999 -377.36805 0 1202500 -377.61224 -377.61224 7.0004701 89.865256 -233.60773 164.74388 -377.61224 0 1202600 -377.61444 -377.61444 -15.713241 -24.421257 11.383287 -34.101752 -377.61444 0 1202700 -377.61491 -377.61491 -1.3876948 6.770852 -12.112545 1.1786085 -377.61491 0 1202800 -377.61493 -377.61493 0.14226102 0.09090981 0.065675928 0.27019734 -377.61493 0 1202900 -377.61493 -377.61493 0.028796301 0.010227285 0.06729179 0.0088698272 -377.61493 0 1202949 -377.61493 -377.61493 -0.0011934649 -0.00077932355 -0.0029718173 0.00017074623 -377.61493 0 Loop time of 0.598524 on 1 procs for 512 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 = -377.368045174 -377.614929495 -377.614929495 Force two-norm initial, final = 4.33765 5.30146e-06 Force max component initial, final = 3.85621 3.81669e-06 Final line search alpha, max atom move = 1 3.81669e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54627 | 0.54627 | 0.54627 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010991 | 0.010991 | 0.010991 | 0.0 | 1.84 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.11 Other | | 0.0405 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17908 ave 17908 max 17908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17908 Ave neighs/atom = 154.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202949 -376.94805 -376.94805 1798.0772 2066.5205 1593.9191 1733.7918 -376.94805 0 1203000 -377.22738 -377.22738 114.09531 -73.625462 329.91383 85.997577 -377.22738 0 1203100 -377.24075 -377.24075 11.957815 5.0775502 22.454101 8.3417951 -377.24075 0 1203200 -377.24283 -377.24283 13.376093 32.748339 28.509317 -21.129377 -377.24283 0 1203300 -377.24299 -377.24299 0.4555271 -1.6039026 1.6157352 1.3547487 -377.24299 0 1203400 -377.243 -377.243 -0.41709874 -0.71509879 -0.63755611 0.10135869 -377.243 0 1203500 -377.243 -377.243 -0.19160987 0.056076184 -0.44373006 -0.18717575 -377.243 0 1203600 -377.243 -377.243 -0.21821905 -0.091729288 -0.098123308 -0.46480455 -377.243 0 1203700 -377.243 -377.243 -0.082165975 -0.21191213 -0.044677896 0.010092104 -377.243 0 1203800 -377.243 -377.243 -0.0001539165 -0.00044724456 0.0001458359 -0.00016034086 -377.243 0 1203900 -377.243 -377.243 -3.4703205e-07 -1.1027402e-06 -2.3466846e-07 2.9631249e-07 -377.243 0 1204000 -377.243 -377.243 1.2221623e-08 1.9567942e-08 2.7506293e-09 1.4346298e-08 -377.243 0 1204001 -377.243 -377.243 -1.0209674e-08 3.4699823e-08 -8.7877454e-09 -5.6541101e-08 -377.243 0 Loop time of 1.23046 on 1 procs for 1052 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 = -376.948049366 -377.242999654 -377.242999654 Force two-norm initial, final = 4.40907 8.87461e-11 Force max component initial, final = 2.65392 7.26886e-11 Final line search alpha, max atom move = 1 7.26886e-11 Iterations, force evaluations = 1052 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022643 | 0.022643 | 0.022643 | 0.0 | 1.84 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.10 Other | | 0.08297 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17886 ave 17886 max 17886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17886 Ave neighs/atom = 154.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204001 -376.41163 -376.41163 2244.6708 1320.4073 1894.6031 3519.0022 -376.41163 0 1204100 -376.7936 -376.7936 152.24178 166.78636 200.46859 89.470383 -376.7936 0 1204200 -376.79801 -376.79801 -0.63121728 0.89169984 -4.5219433 1.7365916 -376.79801 0 1204300 -376.79835 -376.79835 1.7961022 2.883275 0.8700042 1.6350274 -376.79835 0 1204400 -376.79835 -376.79835 -0.17748226 -0.1717602 -0.21356744 -0.14711913 -376.79835 0 1204500 -376.79835 -376.79835 1.161606e-05 1.3656482e-06 5.5633382e-05 -2.215085e-05 -376.79835 0 1204600 -376.79835 -376.79835 2.3444715e-06 4.8083134e-06 1.5562019e-06 6.6889929e-07 -376.79835 0 1204630 -376.79835 -376.79835 -2.782966e-08 4.1523682e-09 -1.9473404e-07 1.0709269e-07 -376.79835 0 Loop time of 0.725037 on 1 procs for 629 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 = -376.411631681 -376.798350784 -376.798350784 Force two-norm initial, final = 5.86038 7.16311e-10 Force max component initial, final = 4.51926 2.55462e-10 Final line search alpha, max atom move = 1 2.55462e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66224 | 0.66224 | 0.66224 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013592 | 0.013592 | 0.013592 | 0.0 | 1.87 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.11 Other | | 0.04833 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 154.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204630 -376.14778 -376.14778 2215.2977 682.04205 1642.8858 4320.9651 -376.14778 0 1204700 -376.52319 -376.52319 50.140366 94.209052 189.68842 -133.47638 -376.52319 0 1204800 -376.53158 -376.53158 -54.947852 -61.978467 -73.836611 -29.028478 -376.53158 0 1204900 -376.53195 -376.53195 -2.9337875 -9.7853859 1.8134961 -0.82947291 -376.53195 0 1205000 -376.53203 -376.53203 -0.94596443 -2.9357768 1.3011951 -1.2033116 -376.53203 0 1205100 -376.53203 -376.53203 0.03714823 0.16505259 -0.0085160325 -0.045091865 -376.53203 0 1205200 -376.53203 -376.53203 0.0066561715 0.022358733 0.015773357 -0.018163576 -376.53203 0 1205233 -376.53203 -376.53203 -0.044643526 -0.041402501 -0.069932592 -0.022595486 -376.53203 0 Loop time of 0.740762 on 1 procs for 603 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 = -376.147784696 -376.532029108 -376.532029108 Force two-norm initial, final = 6.43383 0.000113162 Force max component initial, final = 5.55903 9.03363e-05 Final line search alpha, max atom move = 1 9.03363e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63422 | 0.63422 | 0.63422 | 0.0 | 85.62 Neigh | 0.036266 | 0.036266 | 0.036266 | 0.0 | 4.90 Comm | 0.014658 | 0.014658 | 0.014658 | 0.0 | 1.98 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.17 Other | | 0.05424 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17824 ave 17824 max 17824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17824 Ave neighs/atom = 153.655 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205233 -376.15264 -376.15264 1255.2417 -398.67906 536.28498 3628.1191 -376.15264 0 1205300 -376.40915 -376.40915 101.4422 45.037184 114.56038 144.72903 -376.40915 0 1205400 -376.416 -376.416 -16.392371 3.7192405 -2.4749908 -50.421363 -376.416 0 1205500 -376.4171 -376.4171 -7.6099143 -16.460471 -11.22003 4.8507586 -376.4171 0 1205600 -376.41712 -376.41712 -1.6341728 -0.81160427 -2.737187 -1.3537271 -376.41712 0 1205700 -376.41712 -376.41712 0.060947263 -0.21443262 0.3685345 0.028739908 -376.41712 0 1205800 -376.41712 -376.41712 0.043268769 0.14458606 -0.068913574 0.054133822 -376.41712 0 1205900 -376.41712 -376.41712 0.027614993 -0.027368803 0.050675773 0.059538008 -376.41712 0 1206000 -376.41712 -376.41712 0.00045963955 0.0016673692 0.00037264339 -0.00066109397 -376.41712 0 1206100 -376.41712 -376.41712 2.6062854e-06 9.2916103e-06 -2.9708993e-06 1.4981451e-06 -376.41712 0 1206158 -376.41712 -376.41712 -1.8856056e-08 8.3626326e-08 1.2091695e-07 -2.6111144e-07 -376.41712 0 Loop time of 1.10072 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 = -376.152642674 -376.417121666 -376.417121666 Force two-norm initial, final = 5.14858 5.65283e-10 Force max component initial, final = 4.67969 3.35475e-10 Final line search alpha, max atom move = 1 3.35475e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96165 | 0.96165 | 0.96165 | 0.0 | 87.37 Neigh | 0.038118 | 0.038118 | 0.038118 | 0.0 | 3.46 Comm | 0.02309 | 0.02309 | 0.02309 | 0.0 | 2.10 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.09 Other | | 0.07664 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17426 ave 17426 max 17426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17426 Ave neighs/atom = 150.224 Neighbor list builds = 67 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206158 -376.21465 -376.21465 651.40365 -584.17524 -109.67083 2648.057 -376.21465 0 1206200 -376.34481 -376.34481 357.68417 373.28781 338.41171 361.35297 -376.34481 0 1206300 -376.35607 -376.35607 -217.05843 -278.82846 -216.30401 -156.04282 -376.35607 0 1206400 -376.35736 -376.35736 0.5383118 2.4530795 2.8020308 -3.6401748 -376.35736 0 1206500 -376.35746 -376.35746 -1.5440343 -1.3207045 -2.4437637 -0.86763454 -376.35746 0 1206600 -376.35748 -376.35748 -8.5535483 -8.233865 -8.4270819 -8.999698 -376.35748 0 1206700 -376.35749 -376.35749 -0.96748904 -1.0700872 -1.1467477 -0.68563223 -376.35749 0 1206800 -376.35749 -376.35749 -0.021109011 -0.010474385 -0.066724796 0.013872148 -376.35749 0 1206900 -376.35749 -376.35749 0.00056412309 0.00064555827 0.000774247 0.00027256398 -376.35749 0 1206997 -376.35749 -376.35749 2.8010198e-07 2.2020334e-07 2.4179099e-07 3.7831162e-07 -376.35749 0 Loop time of 0.998322 on 1 procs for 839 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 = -376.214648209 -376.357486474 -376.357486474 Force two-norm initial, final = 3.80064 8.12344e-10 Force max component initial, final = 3.42487 4.87599e-10 Final line search alpha, max atom move = 1 4.87599e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88621 | 0.88621 | 0.88621 | 0.0 | 88.77 Neigh | 0.023599 | 0.023599 | 0.023599 | 0.0 | 2.36 Comm | 0.019538 | 0.019538 | 0.019538 | 0.0 | 1.96 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.10 Other | | 0.06782 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17420 ave 17420 max 17420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17420 Ave neighs/atom = 150.172 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206997 -376.15636 -376.15636 -120.54831 -1171.0627 -562.44901 1371.8667 -376.15636 0 1207000 -376.16878 -376.16878 15.440369 1284.9964 -1193.4765 -45.198813 -376.16878 0 1207100 -376.23907 -376.23907 -6.5469926 -1.0190906 -11.218697 -7.4031904 -376.23907 0 1207200 -376.23953 -376.23953 3.8681089 4.4313246 6.4241035 0.74889872 -376.23953 0 1207300 -376.23955 -376.23955 0.76598482 1.9620898 1.5634721 -1.2276075 -376.23955 0 1207400 -376.23955 -376.23955 0.037038887 -0.036953439 -0.1451569 0.293227 -376.23955 0 1207500 -376.23955 -376.23955 0.00037253304 -0.004723614 -0.0053005755 0.011141789 -376.23955 0 1207600 -376.23955 -376.23955 0.0014569067 0.0017972198 0.0014889725 0.0010845277 -376.23955 0 1207700 -376.23955 -376.23955 -6.4309458e-06 -6.3847267e-06 3.1524486e-05 -4.4432596e-05 -376.23955 0 1207800 -376.23955 -376.23955 -1.7990046e-07 -3.5237823e-07 -4.1202005e-08 -1.4612115e-07 -376.23955 0 1207876 -376.23955 -376.23955 -2.4653738e-08 -3.487933e-08 -2.6143818e-08 -1.2938066e-08 -376.23955 0 Loop time of 1.00736 on 1 procs for 879 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 = -376.156355978 -376.239549731 -376.239549731 Force two-norm initial, final = 2.66413 5.92596e-11 Force max component initial, final = 1.77787 4.52091e-11 Final line search alpha, max atom move = 1 4.52091e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9145 | 0.9145 | 0.9145 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018918 | 0.018918 | 0.018918 | 0.0 | 1.88 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.10 Other | | 0.07271 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207876 -376.00398 -376.00398 -163.89756 -879.56403 -334.49218 722.36352 -376.00398 0 1207900 -376.05211 -376.05211 -542.67323 -923.52864 -850.09373 145.60269 -376.05211 0 1208000 -376.0657 -376.0657 -56.936645 -14.271494 -93.40333 -63.135111 -376.0657 0 1208100 -376.06644 -376.06644 3.380682 1.859919 3.1344576 5.1476693 -376.06644 0 1208200 -376.06651 -376.06651 -0.81291097 -1.8476497 0.64729412 -1.2383773 -376.06651 0 1208300 -376.06651 -376.06651 0.038796373 0.33748187 -0.063334457 -0.15775829 -376.06651 0 1208400 -376.06651 -376.06651 0.0055763025 0.0053918648 0.0074825632 0.0038544796 -376.06651 0 1208500 -376.06651 -376.06651 2.4270249e-05 0.00018199217 -0.00012275785 1.3576432e-05 -376.06651 0 1208557 -376.06651 -376.06651 -3.3414291e-05 -7.3080992e-05 -1.5612738e-05 -1.1549145e-05 -376.06651 0 Loop time of 0.791299 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.003984972 -376.066511833 -376.066511833 Force two-norm initial, final = 1.72611 9.94535e-08 Force max component initial, final = 1.13917 9.46069e-08 Final line search alpha, max atom move = 1 9.46069e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72331 | 0.72331 | 0.72331 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014369 | 0.014369 | 0.014369 | 0.0 | 1.82 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.10 Other | | 0.05269 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17602 ave 17602 max 17602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17602 Ave neighs/atom = 151.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208557 -375.78763 -375.78763 76.168263 -26.967682 118.12997 137.3425 -375.78763 0 1208600 -375.87014 -375.87014 194.88297 156.27947 -233.87988 662.24933 -375.87014 0 1208700 -375.88805 -375.88805 31.18529 32.877803 38.688579 21.989487 -375.88805 0 1208800 -375.88941 -375.88941 6.4645057 9.4366661 2.3561801 7.6006709 -375.88941 0 1208900 -375.88947 -375.88947 -1.5590084 -1.8603877 0.75608112 -3.5727185 -375.88947 0 1209000 -375.88948 -375.88948 -0.012754929 0.017119554 0.00056125434 -0.055945595 -375.88948 0 1209084 -375.88948 -375.88948 -0.044779207 -0.015439941 -0.088077708 -0.030819972 -375.88948 0 Loop time of 0.622431 on 1 procs for 527 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 = -375.787634553 -375.889476325 -375.889476325 Force two-norm initial, final = 0.684297 0.000123256 Force max component initial, final = 0.325936 0.000113948 Final line search alpha, max atom move = 1 0.000113948 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55777 | 0.55777 | 0.55777 | 0.0 | 89.61 Neigh | 0.0095356 | 0.0095356 | 0.0095356 | 0.0 | 1.53 Comm | 0.012127 | 0.012127 | 0.012127 | 0.0 | 1.95 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.10 Other | | 0.04228 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17920 ave 17920 max 17920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17920 Ave neighs/atom = 154.483 Neighbor list builds = 18 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209084 -375.77042 -375.77042 -245.36342 122.91462 2.9744595 -861.97934 -375.77042 0 1209100 -375.8804 -375.8804 200.657 218.46606 189.95092 193.554 -375.8804 0 1209200 -375.91364 -375.91364 30.29114 55.479506 21.29663 14.097285 -375.91364 0 1209300 -375.91413 -375.91413 8.9468182 -8.5026987 -0.90008712 36.24324 -375.91413 0 1209400 -375.91418 -375.91418 -10.024793 -14.39673 -8.7948236 -6.882825 -375.91418 0 1209500 -375.91418 -375.91418 -0.75148958 -0.27295114 -1.1044047 -0.87711292 -375.91418 0 1209600 -375.91418 -375.91418 -0.12191443 -0.085956291 -0.24065991 -0.039127077 -375.91418 0 1209700 -375.91418 -375.91418 -0.20604857 -0.33912566 -0.1234827 -0.15553736 -375.91418 0 1209800 -375.91418 -375.91418 0.068139307 -0.10319269 0.12037728 0.18723334 -375.91418 0 1209900 -375.91418 -375.91418 0.00083645378 0.0019616388 -0.00040795866 0.00095568117 -375.91418 0 1210000 -375.91418 -375.91418 -3.2482056e-07 -6.5036649e-07 2.1305824e-07 -5.3715343e-07 -375.91418 0 1210100 -375.91418 -375.91418 6.4767477e-09 -5.4084766e-08 -2.3152534e-08 9.6667543e-08 -375.91418 0 1210200 -375.91418 -375.91418 3.0570741e-09 2.2900211e-09 2.8585466e-10 6.5953464e-09 -375.91418 0 1210268 -375.91418 -375.91418 1.1373816e-08 2.2666079e-08 5.4359767e-09 6.0193921e-09 -375.91418 0 Loop time of 1.37317 on 1 procs for 1184 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 = -375.770415798 -375.914182644 -375.914182644 Force two-norm initial, final = 1.40576 3.17896e-11 Force max component initial, final = 1.11642 2.93498e-11 Final line search alpha, max atom move = 1 2.93498e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2527 | 1.2527 | 1.2527 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025546 | 0.025546 | 0.025546 | 0.0 | 1.86 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 0.10 Other | | 0.09324 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17678 ave 17678 max 17678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17678 Ave neighs/atom = 152.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210268 -375.97289 -375.97289 -242.25335 769.14187 38.494934 -1534.3968 -375.97289 0 1210300 -376.05722 -376.05722 144.6138 -23.431655 106.58881 350.68424 -376.05722 0 1210400 -376.06165 -376.06165 -0.77447165 -2.8950557 3.0038893 -2.4322485 -376.06165 0 1210500 -376.06219 -376.06219 0.046055928 0.21149779 -0.19238214 0.11905213 -376.06219 0 1210600 -376.06219 -376.06219 -0.60738267 -0.53686443 -0.24256295 -1.0427206 -376.06219 0 1210700 -376.06219 -376.06219 0.025225741 0.078974061 0.036231141 -0.039527979 -376.06219 0 1210800 -376.06219 -376.06219 0.0028549266 -0.0042119546 -0.0004230188 0.013199753 -376.06219 0 1210900 -376.06219 -376.06219 0.00041151954 0.00070399528 0.00022933159 0.00030123175 -376.06219 0 1210982 -376.06219 -376.06219 2.0751409e-05 8.9440796e-06 2.8203249e-05 2.5106898e-05 -376.06219 0 Loop time of 0.820206 on 1 procs for 714 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.972894101 -376.062194059 -376.062194059 Force two-norm initial, final = 2.4106 6.99191e-08 Force max component initial, final = 1.98642 3.64392e-08 Final line search alpha, max atom move = 1 3.64392e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7486 | 0.7486 | 0.7486 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015146 | 0.015146 | 0.015146 | 0.0 | 1.85 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.10 Other | | 0.05554 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17688 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 152.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210982 -376.11108 -376.11108 -138.98007 1214.1467 208.24228 -1839.3292 -376.11108 0 1211000 -376.20142 -376.20142 583.08825 323.20468 1134.5007 291.55937 -376.20142 0 1211100 -376.21379 -376.21379 51.495621 40.991149 117.36073 -3.8650199 -376.21379 0 1211200 -376.21525 -376.21525 8.9648601 -28.176826 -33.283821 88.355227 -376.21525 0 1211300 -376.21534 -376.21534 2.9656459 -3.3640323 13.040488 -0.7795181 -376.21534 0 1211400 -376.21534 -376.21534 0.092374344 0.19742452 0.028333428 0.051365088 -376.21534 0 1211500 -376.21534 -376.21534 0.00016111826 0.0014599546 0.0030778789 -0.0040544787 -376.21534 0 1211541 -376.21534 -376.21534 -5.4506362e-05 -4.5667552e-05 -5.5938477e-05 -6.1913059e-05 -376.21534 0 Loop time of 0.636924 on 1 procs for 559 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 = -376.111082642 -376.215343068 -376.215343068 Force two-norm initial, final = 3.0652 1.62331e-07 Force max component initial, final = 2.37774 8.02623e-08 Final line search alpha, max atom move = 1 8.02623e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57463 | 0.57463 | 0.57463 | 0.0 | 90.22 Neigh | 0.0059593 | 0.0059593 | 0.0059593 | 0.0 | 0.94 Comm | 0.012031 | 0.012031 | 0.012031 | 0.0 | 1.89 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.11 Other | | 0.04348 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17902 ave 17902 max 17902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17902 Ave neighs/atom = 154.328 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211541 -376.21179 -376.21179 -288.99271 872.40554 396.16734 -2135.551 -376.21179 0 1211600 -376.38077 -376.38077 153.28622 -198.76844 289.95602 368.6711 -376.38077 0 1211700 -376.38569 -376.38569 3.4249268 8.9441342 0.77788498 0.55276118 -376.38569 0 1211800 -376.38608 -376.38608 2.4620358 3.6150416 1.060824 2.7102417 -376.38608 0 1211900 -376.38612 -376.38612 -2.699407 1.6902 -6.376148 -3.4122729 -376.38612 0 1212000 -376.38613 -376.38613 -1.0329204 -0.2787566 -1.1707337 -1.6492709 -376.38613 0 1212100 -376.38613 -376.38613 -0.96469503 -0.43490196 -0.89881033 -1.5603728 -376.38613 0 1212200 -376.38613 -376.38613 -0.15328714 -0.069886504 -0.18640009 -0.20357482 -376.38613 0 1212300 -376.38613 -376.38613 0.02819681 0.012576204 0.015829476 0.056184751 -376.38613 0 1212363 -376.38613 -376.38613 -0.00088897903 0.0006535957 -0.0018184111 -0.0015021217 -376.38613 0 Loop time of 0.959566 on 1 procs for 822 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 = -376.211790976 -376.386128015 -376.386128015 Force two-norm initial, final = 3.30143 3.59261e-06 Force max component initial, final = 2.75652 2.33967e-06 Final line search alpha, max atom move = 1 2.33967e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85462 | 0.85462 | 0.85462 | 0.0 | 89.06 Neigh | 0.020151 | 0.020151 | 0.020151 | 0.0 | 2.10 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 1.93 Output | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.07 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.10 Other | | 0.06457 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 153.31 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212363 -376.35998 -376.35998 -60.37281 743.13904 568.68815 -1492.9456 -376.35998 0 1212400 -376.54178 -376.54178 16.224233 30.422463 -50.297826 68.548063 -376.54178 0 1212500 -376.54393 -376.54393 -11.180536 -14.252665 -20.511394 1.2224489 -376.54393 0 1212600 -376.54394 -376.54394 0.55233182 0.68423717 0.085428567 0.88732972 -376.54394 0 1212700 -376.54394 -376.54394 0.18248882 0.42252047 0.11739978 0.0075462067 -376.54394 0 1212800 -376.54394 -376.54394 0.036784054 0.011695646 0.08608535 0.012571165 -376.54394 0 1212900 -376.54394 -376.54394 0.00073014991 0.00081609671 0.00094231108 0.00043204194 -376.54394 0 1213000 -376.54394 -376.54394 6.3312324e-05 6.7972861e-05 5.4779316e-05 6.7184796e-05 -376.54394 0 1213066 -376.54394 -376.54394 4.8110817e-08 -3.0911043e-06 2.4357343e-06 7.9970247e-07 -376.54394 0 Loop time of 0.811554 on 1 procs for 703 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.359975179 -376.543938987 -376.543938987 Force two-norm initial, final = 2.71019 5.24577e-09 Force max component initial, final = 1.9226 3.98018e-09 Final line search alpha, max atom move = 1 3.98018e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73973 | 0.73973 | 0.73973 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015072 | 0.015072 | 0.015072 | 0.0 | 1.86 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.10 Other | | 0.05575 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213066 -376.48741 -376.48741 337.99988 1040.0212 481.03089 -507.05243 -376.48741 0 1213100 -376.69751 -376.69751 297.39956 353.63875 269.36684 269.19308 -376.69751 0 1213200 -376.70282 -376.70282 -5.1439909 -1.6707348 -16.854575 3.0933367 -376.70282 0 1213300 -376.70337 -376.70337 12.925209 24.266818 6.2174103 8.2913997 -376.70337 0 1213400 -376.70346 -376.70346 3.9844207 10.270335 -2.5338924 4.2168194 -376.70346 0 1213500 -376.70346 -376.70346 -0.53328514 -0.10281614 -0.62229615 -0.87474315 -376.70346 0 1213600 -376.70347 -376.70347 -0.99272385 -1.3133381 -0.76348558 -0.90134789 -376.70347 0 1213700 -376.70347 -376.70347 -0.63811305 -0.18098806 -0.3510034 -1.3823477 -376.70347 0 1213800 -376.70347 -376.70347 -0.029179827 0.17465491 -0.10888943 -0.15330497 -376.70347 0 1213900 -376.70347 -376.70347 -0.01751119 -0.022382174 -0.018517678 -0.011633718 -376.70347 0 1214000 -376.70347 -376.70347 -0.0048592798 -0.0075857626 0.0048450299 -0.011837107 -376.70347 0 1214026 -376.70347 -376.70347 -0.0022751707 0.0071798195 -0.015278843 0.0012735108 -376.70347 0 Loop time of 1.10122 on 1 procs for 960 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 = -376.487412611 -376.703465902 -376.703465902 Force two-norm initial, final = 2.28334 2.23483e-05 Force max component initial, final = 1.33859 1.9673e-05 Final line search alpha, max atom move = 1 1.9673e-05 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 1.94 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.10 Other | | 0.0763 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17712 ave 17712 max 17712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17712 Ave neighs/atom = 152.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214026 -376.65421 -376.65421 39.751874 -66.120812 296.41628 -111.03985 -376.65421 0 1214100 -376.84737 -376.84737 -9.0241011 13.355898 -60.664511 20.23631 -376.84737 0 1214200 -376.84803 -376.84803 8.7976585 7.6108698 12.598888 6.1832179 -376.84803 0 1214300 -376.84819 -376.84819 0.48724178 -0.5504388 0.33198206 1.6801821 -376.84819 0 1214400 -376.84819 -376.84819 -0.00030466498 7.7893456e-05 0.0032414531 -0.0042333415 -376.84819 0 1214500 -376.84819 -376.84819 -9.3101063e-07 -4.5950874e-06 3.0971514e-06 -1.2950959e-06 -376.84819 0 1214506 -376.84819 -376.84819 -1.6978939e-05 -3.9126882e-05 2.4319904e-05 -3.6129839e-05 -376.84819 0 Loop time of 0.568584 on 1 procs for 480 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 = -376.654210012 -376.848192338 -376.848192338 Force two-norm initial, final = 1.68843 7.77284e-08 Force max component initial, final = 0.608933 5.04456e-08 Final line search alpha, max atom move = 1 5.04456e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5183 | 0.5183 | 0.5183 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010641 | 0.010641 | 0.010641 | 0.0 | 1.87 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.10 Other | | 0.03897 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214506 -376.75344 -376.75344 8.1299048 -852.48894 92.888922 783.98973 -376.75344 0 1214600 -376.9387 -376.9387 -3.18503 -6.5502292 -17.441126 14.436265 -376.9387 0 1214700 -376.93985 -376.93985 -3.4162122 -6.70809 -9.0550519 5.5145054 -376.93985 0 1214800 -376.9399 -376.9399 1.2996281 0.22637084 1.3676147 2.3048989 -376.9399 0 1214900 -376.9399 -376.9399 -0.0048941642 -0.057788078 -0.25044741 0.29355299 -376.9399 0 1215000 -376.9399 -376.9399 -0.0079635937 -0.0022223211 -0.0088618375 -0.012806623 -376.9399 0 1215100 -376.9399 -376.9399 -6.1868719e-06 2.0397073e-05 2.6752666e-05 -6.5710355e-05 -376.9399 0 1215157 -376.9399 -376.9399 -1.8441893e-06 5.0988149e-05 1.1241337e-06 -5.7644851e-05 -376.9399 0 Loop time of 0.746007 on 1 procs for 651 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 = -376.753435198 -376.939903229 -376.939903229 Force two-norm initial, final = 2.17581 1.00355e-07 Force max component initial, final = 1.09736 7.39422e-08 Final line search alpha, max atom move = 1 7.39422e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67945 | 0.67945 | 0.67945 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 1.89 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.12 Other | | 0.05141 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215157 -376.79775 -376.79775 40.901277 -1265.3842 -38.896286 1426.9843 -376.79775 0 1215200 -376.95611 -376.95611 -64.436786 -99.950453 -7.8434187 -85.516487 -376.95611 0 1215300 -376.95811 -376.95811 2.5769816 0.88705741 9.9470982 -3.103211 -376.95811 0 1215400 -376.95813 -376.95813 3.369054 3.1438179 0.88202043 6.0813238 -376.95813 0 1215500 -376.95813 -376.95813 0.88170228 -0.57943183 2.8929917 0.33154702 -376.95813 0 1215600 -376.95814 -376.95814 -0.93432099 -1.0108147 -1.2317128 -0.56043547 -376.95814 0 1215700 -376.95814 -376.95814 7.724927e-05 -0.00056060372 -0.00026596617 0.0010583177 -376.95814 0 1215800 -376.95814 -376.95814 -1.2514406e-07 1.1554235e-06 -1.7041497e-06 1.7329402e-07 -376.95814 0 1215900 -376.95814 -376.95814 4.8394304e-09 2.5002407e-08 6.4106814e-08 -7.459093e-08 -376.95814 0 1215956 -376.95814 -376.95814 -4.6443333e-10 -8.9936947e-11 -1.8069582e-09 5.0359513e-10 -376.95814 0 Loop time of 0.941161 on 1 procs for 799 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 = -376.797754727 -376.958135374 -376.958135374 Force two-norm initial, final = 2.84104 4.81159e-12 Force max component initial, final = 1.83716 2.32661e-12 Final line search alpha, max atom move = 1 2.32661e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85813 | 0.85813 | 0.85813 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017437 | 0.017437 | 0.017437 | 0.0 | 1.85 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.10 Other | | 0.06447 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215956 -376.75358 -376.75358 388.64488 -804.87127 112.86434 1857.9416 -376.75358 0 1216000 -376.87735 -376.87735 92.685144 83.129811 88.139864 106.78576 -376.87735 0 1216100 -376.88279 -376.88279 -36.577374 -24.918036 -49.521573 -35.292513 -376.88279 0 1216200 -376.88296 -376.88296 2.6979388 5.8431361 2.6273527 -0.37667241 -376.88296 0 1216300 -376.88297 -376.88297 -0.27435533 -0.032783962 -0.37775676 -0.41252527 -376.88297 0 1216400 -376.88297 -376.88297 -0.034732062 -0.076300084 -0.17596288 0.14806678 -376.88297 0 1216500 -376.88297 -376.88297 -0.10635854 -0.03865757 -0.1436159 -0.13680215 -376.88297 0 1216600 -376.88297 -376.88297 -0.012061843 0.0077921275 0.0095702872 -0.053547945 -376.88297 0 1216700 -376.88297 -376.88297 0.0060305662 0.018483783 -0.00013518349 -0.00025690152 -376.88297 0 1216800 -376.88297 -376.88297 -0.00020859959 -0.0001999179 -0.00023208102 -0.00019379986 -376.88297 0 1216900 -376.88297 -376.88297 1.5060884e-07 3.4219601e-08 3.8640981e-07 3.1197122e-08 -376.88297 0 1217000 -376.88297 -376.88297 8.5522457e-10 -1.8635827e-09 1.1015624e-08 -6.5863678e-09 -376.88297 0 1217035 -376.88297 -376.88297 -1.4156743e-09 -1.587419e-09 -2.2563497e-09 -4.0325406e-10 -376.88297 0 Loop time of 1.25524 on 1 procs for 1079 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 = -376.753578271 -376.882969634 -376.882969634 Force two-norm initial, final = 2.89292 8.40475e-12 Force max component initial, final = 2.39043 3.03202e-12 Final line search alpha, max atom move = 1 3.03202e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1441 | 1.1441 | 1.1441 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024204 | 0.024204 | 0.024204 | 0.0 | 1.93 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.10 Other | | 0.08547 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217035 -376.68366 -376.68366 444.55478 -1023.6697 204.03126 2153.3028 -376.68366 0 1217100 -376.80543 -376.80543 214.03255 307.83284 161.24597 173.01884 -376.80543 0 1217200 -376.81501 -376.81501 8.93892 45.204505 -33.806331 15.418586 -376.81501 0 1217300 -376.81534 -376.81534 -9.7873839 -13.259107 -16.338921 0.23587573 -376.81534 0 1217400 -376.81536 -376.81536 -2.9946457 -2.5968019 -2.02761 -4.3595254 -376.81536 0 1217500 -376.81536 -376.81536 -0.52040551 -0.2984763 -0.83852024 -0.42421998 -376.81536 0 1217600 -376.81536 -376.81536 -0.17585466 -0.32944959 -0.042414798 -0.15569958 -376.81536 0 1217700 -376.81536 -376.81536 -0.022618443 -0.012942947 -0.0261901 -0.028722281 -376.81536 0 1217786 -376.81536 -376.81536 -2.4298522e-05 -4.0569657e-05 4.2398415e-05 -7.4724325e-05 -376.81536 0 Loop time of 0.84549 on 1 procs for 751 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 = -376.683664946 -376.815362542 -376.815362542 Force two-norm initial, final = 3.24766 1.35775e-06 Force max component initial, final = 2.76974 4.97082e-07 Final line search alpha, max atom move = 1 4.97082e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76984 | 0.76984 | 0.76984 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015898 | 0.015898 | 0.015898 | 0.0 | 1.88 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.11 Other | | 0.05861 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17818 ave 17818 max 17818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17818 Ave neighs/atom = 153.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217786 -376.70346 -376.70346 291.22984 -1022.771 91.863446 1804.597 -376.70346 0 1217800 -376.75638 -376.75638 -167.47157 -378.12065 -400.01194 275.71789 -376.75638 0 1217900 -376.79012 -376.79012 11.593636 19.625179 15.363863 -0.20813496 -376.79012 0 1218000 -376.79035 -376.79035 -2.8563592 9.4250665 -5.8252486 -12.168895 -376.79035 0 1218100 -376.79036 -376.79036 -1.2095473 0.97406797 -2.4683602 -2.1343498 -376.79036 0 1218200 -376.79036 -376.79036 -0.18925815 -0.1293485 -0.1064196 -0.33200634 -376.79036 0 1218300 -376.79036 -376.79036 -0.065270907 0.045036078 -0.16066972 -0.08017908 -376.79036 0 1218400 -376.79036 -376.79036 -0.1201815 -0.15663879 -0.059270828 -0.14463487 -376.79036 0 1218500 -376.79036 -376.79036 -0.0083185197 0.0021648316 -0.037716071 0.010595681 -376.79036 0 1218600 -376.79036 -376.79036 -0.00033106567 -0.00058586112 -8.4266931e-05 -0.00032306897 -376.79036 0 1218700 -376.79036 -376.79036 1.2022491e-06 2.0292359e-05 7.30711e-06 -2.3992721e-05 -376.79036 0 1218739 -376.79036 -376.79036 -1.3138064e-06 1.8838302e-06 -2.9434355e-06 -2.8818138e-06 -376.79036 0 Loop time of 1.12347 on 1 procs for 953 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 = -376.70345744 -376.790361341 -376.790361341 Force two-norm initial, final = 2.80746 5.87931e-09 Force max component initial, final = 2.32466 3.79295e-09 Final line search alpha, max atom move = 1 3.79295e-09 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0187 | 1.0187 | 1.0187 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026314 | 0.026314 | 0.026314 | 0.0 | 2.34 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.10 Other | | 0.07706 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17788 ave 17788 max 17788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17788 Ave neighs/atom = 153.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218739 -376.76669 -376.76669 483.48342 -180.5845 68.488881 1562.5459 -376.76669 0 1218800 -376.81767 -376.81767 -54.867291 -53.999125 -72.83884 -37.763909 -376.81767 0 1218900 -376.81909 -376.81909 23.952441 26.76388 33.307322 11.78612 -376.81909 0 1219000 -376.81929 -376.81929 2.7158555 -10.457908 8.8253573 9.7801177 -376.81929 0 1219100 -376.81931 -376.81931 0.62055111 0.033056832 0.89586582 0.93273068 -376.81931 0 1219200 -376.81931 -376.81931 0.05105902 0.022607989 0.082692144 0.047876927 -376.81931 0 1219300 -376.81931 -376.81931 -0.00036223965 -0.0014753125 0.00113719 -0.00074859647 -376.81931 0 1219400 -376.81931 -376.81931 -4.5421102e-05 -5.9618346e-05 -6.9586223e-05 -7.0587378e-06 -376.81931 0 1219402 -376.81931 -376.81931 -2.5607996e-07 4.6985344e-07 3.8695291e-06 -5.1076224e-06 -376.81931 0 Loop time of 0.760252 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.766686743 -376.819309119 -376.819309119 Force two-norm initial, final = 2.16499 2.0511e-08 Force max component initial, final = 2.01356 6.5774e-09 Final line search alpha, max atom move = 1 6.5774e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68796 | 0.68796 | 0.68796 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014694 | 0.014694 | 0.014694 | 0.0 | 1.93 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.10 Other | | 0.05668 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219402 -376.88313 -376.88313 706.22308 512.84226 260.08316 1345.7438 -376.88313 0 1219500 -376.91956 -376.91956 -56.152045 -105.58242 -94.336935 31.463219 -376.91956 0 1219600 -376.92003 -376.92003 4.8780334 10.288284 4.0823377 0.26347862 -376.92003 0 1219700 -376.92006 -376.92006 0.076616931 -0.14281742 0.072709472 0.29995874 -376.92006 0 1219800 -376.92006 -376.92006 -0.0053748486 -0.061328875 0.012271599 0.032932731 -376.92006 0 1219900 -376.92006 -376.92006 -5.4831169e-06 -9.317274e-05 1.9765928e-05 5.6957461e-05 -376.92006 0 1220000 -376.92006 -376.92006 -5.5401216e-08 -5.7241942e-08 -1.1518763e-07 6.2259224e-09 -376.92006 0 1220100 -376.92006 -376.92006 -3.6021783e-09 2.7685245e-09 -1.3032665e-08 -5.4239426e-10 -376.92006 0 1220122 -376.92006 -376.92006 3.5762581e-09 5.8222177e-09 1.6210544e-09 3.2855021e-09 -376.92006 0 Loop time of 0.831279 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.883127848 -376.920060467 -376.920060467 Force two-norm initial, final = 2.01783 9.81251e-12 Force max component initial, final = 1.73482 7.51325e-12 Final line search alpha, max atom move = 1 7.51325e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75005 | 0.75005 | 0.75005 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018946 | 0.018946 | 0.018946 | 0.0 | 2.28 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.10 Other | | 0.06129 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220122 -376.97502 -376.97502 597.50703 779.28995 70.869324 942.36182 -376.97502 0 1220200 -377.01585 -377.01585 29.035103 34.914974 4.9270826 47.263253 -377.01585 0 1220300 -377.01655 -377.01655 -1.6697436 1.0905907 -1.139418 -4.9604035 -377.01655 0 1220400 -377.01657 -377.01657 0.58863235 -0.069887534 1.6122617 0.22352292 -377.01657 0 1220500 -377.01657 -377.01657 0.15933991 -0.073398439 0.16328567 0.3881325 -377.01657 0 1220600 -377.01657 -377.01657 0.23098001 0.28855143 0.30413013 0.10025847 -377.01657 0 1220700 -377.01657 -377.01657 0.13670794 0.27909162 -0.057677288 0.1887095 -377.01657 0 1220800 -377.01657 -377.01657 0.094689532 0.13403619 0.052227165 0.097805243 -377.01657 0 1220900 -377.01657 -377.01657 0.0081199688 0.0076985235 0.0092616038 0.007399779 -377.01657 0 1221000 -377.01657 -377.01657 7.4630076e-07 -1.8435287e-06 1.9258393e-05 -1.5175962e-05 -377.01657 0 1221093 -377.01657 -377.01657 -6.5449128e-09 3.5898276e-08 1.9046698e-08 -7.4579712e-08 -377.01657 0 Loop time of 1.14288 on 1 procs for 971 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 = -376.975019784 -377.016569661 -377.016569661 Force two-norm initial, final = 1.72582 1.20992e-10 Force max component initial, final = 1.21637 9.63628e-11 Final line search alpha, max atom move = 1 9.63628e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021632 | 0.021632 | 0.021632 | 0.0 | 1.89 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.10 Other | | 0.07943 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17654 ave 17654 max 17654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17654 Ave neighs/atom = 152.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221093 -376.97948 -376.97948 546.80228 1033.6185 -129.20268 735.99103 -376.97948 0 1221100 -377.01772 -377.01772 -115.36766 -90.404075 55.524186 -311.2231 -377.01772 0 1221200 -377.03684 -377.03684 -0.71714577 -1.1248931 -4.024722 2.9981778 -377.03684 0 1221300 -377.03686 -377.03686 -1.2697763 1.3853206 -4.8643266 -0.33032306 -377.03686 0 1221400 -377.03686 -377.03686 -0.9293128 -0.84887293 -0.41337865 -1.5256868 -377.03686 0 1221500 -377.03686 -377.03686 -0.90702585 -1.4580914 -0.35432988 -0.90865627 -377.03686 0 1221600 -377.03686 -377.03686 -0.1522492 -0.21352268 -0.084779847 -0.15844507 -377.03686 0 1221700 -377.03686 -377.03686 -0.16879066 -0.034743802 -0.35435381 -0.11727435 -377.03686 0 1221800 -377.03686 -377.03686 0.014066064 -0.28017348 0.097251267 0.2251204 -377.03686 0 1221900 -377.03686 -377.03686 -0.0015974349 -0.0040057296 0.0099794883 -0.010766063 -377.03686 0 1222000 -377.03686 -377.03686 -9.7613684e-06 -1.1425183e-05 -5.7374108e-06 -1.2121512e-05 -377.03686 0 1222100 -377.03686 -377.03686 -5.3350983e-07 -3.4918559e-07 -3.4511454e-07 -9.0622936e-07 -377.03686 0 1222200 -377.03686 -377.03686 1.6903227e-08 2.2032415e-08 3.1723037e-08 -3.0457696e-09 -377.03686 0 1222237 -377.03686 -377.03686 1.1938109e-09 4.7755937e-09 2.2147758e-09 -3.4089368e-09 -377.03686 0 Loop time of 1.31677 on 1 procs for 1144 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 = -376.979484878 -377.036859929 -377.036859929 Force two-norm initial, final = 1.7957 8.4184e-12 Force max component initial, final = 1.33643 6.17027e-12 Final line search alpha, max atom move = 1 6.17027e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.198 | 1.198 | 1.198 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024812 | 0.024812 | 0.024812 | 0.0 | 1.88 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.11 Other | | 0.09235 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17670 ave 17670 max 17670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17670 Ave neighs/atom = 152.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222237 -376.85718 -376.85718 629.23591 1335.2543 110.29316 442.16023 -376.85718 0 1222300 -376.95187 -376.95187 -128.3286 -116.30815 -159.71515 -108.9625 -376.95187 0 1222400 -376.95248 -376.95248 0.90902524 4.1833775 -1.1237963 -0.33250555 -376.95248 0 1222500 -376.95251 -376.95251 0.53573825 0.34943038 0.5870488 0.67073557 -376.95251 0 1222600 -376.95251 -376.95251 -0.039983436 -0.044340747 -0.080735152 0.0051255914 -376.95251 0 1222670 -376.95251 -376.95251 -0.0084210136 -0.0084636873 -0.0093103676 -0.007488986 -376.95251 0 Loop time of 0.499956 on 1 procs for 433 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 = -376.85718138 -376.952505986 -376.952505986 Force two-norm initial, final = 1.99335 2.53825e-05 Force max component initial, final = 1.72911 1.20768e-05 Final line search alpha, max atom move = 1 1.20768e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45484 | 0.45484 | 0.45484 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093591 | 0.0093591 | 0.0093591 | 0.0 | 1.87 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.10 Other | | 0.03519 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17638 ave 17638 max 17638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17638 Ave neighs/atom = 152.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222670 -376.62424 -376.62424 665.6177 1209.7715 189.79058 597.29099 -376.62424 0 1222700 -376.75274 -376.75274 33.918358 -26.965125 116.02584 12.694358 -376.75274 0 1222800 -377.07339 -377.07339 -47.86551 -191.31196 -16.476599 64.192034 -377.07339 0 1222900 -377.08031 -377.08031 19.333046 -46.07246 5.204934 98.866664 -377.08031 0 1223000 -377.08047 -377.08047 -1.4155589 1.9918154 -9.0745526 2.8360604 -377.08047 0 1223100 -377.08054 -377.08054 -1.2784831 -2.2641214 -1.6870497 0.11572188 -377.08054 0 1223200 -377.08054 -377.08054 -0.34060329 0.026602963 -0.28159544 -0.76681741 -377.08054 0 1223300 -377.08054 -377.08054 -0.34295571 -0.49236946 -0.21739746 -0.31910019 -377.08054 0 1223400 -377.08054 -377.08054 0.088717738 -0.0051355287 -0.80380826 1.075097 -377.08054 0 1223500 -377.08054 -377.08054 -0.014950295 -0.014885326 3.3310435e-05 -0.029998868 -377.08054 0 1223600 -377.08054 -377.08054 0.0021036537 0.0019063342 0.002674837 0.0017297898 -377.08054 0 1223700 -377.08054 -377.08054 -3.0551798e-05 -2.9447343e-05 -8.2402175e-05 2.0194124e-05 -377.08054 0 1223800 -377.08054 -377.08054 1.4997293e-08 9.93208e-10 2.6853927e-08 1.7144744e-08 -377.08054 0 1223900 -377.08054 -377.08054 -4.6306e-09 -8.6996882e-10 -7.266981e-09 -5.7548502e-09 -377.08054 0 1223906 -377.08054 -377.08054 -3.2588741e-09 -5.0381314e-09 -4.9225843e-09 1.8409333e-10 -377.08054 0 Loop time of 1.47059 on 1 procs for 1236 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 = -376.624235828 -377.080538697 -377.080538697 Force two-norm initial, final = 2.03335 1.18525e-11 Force max component initial, final = 1.56865 6.51539e-12 Final line search alpha, max atom move = 1 6.51539e-12 Iterations, force evaluations = 1236 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3011 | 1.3011 | 1.3011 | 0.0 | 88.48 Neigh | 0.028879 | 0.028879 | 0.028879 | 0.0 | 1.96 Comm | 0.028851 | 0.028851 | 0.028851 | 0.0 | 1.96 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.10 Other | | 0.11 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17886 ave 17886 max 17886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17886 Ave neighs/atom = 154.19 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223906 -376.66147 -376.66147 760.13946 764.1332 323.8631 1192.4221 -376.66147 0 1224000 -376.91943 -376.91943 31.32174 131.05368 -29.364366 -7.7240923 -376.91943 0 1224100 -376.92085 -376.92085 -1.1679109 -1.5388634 -0.52549528 -1.4393742 -376.92085 0 1224200 -376.92098 -376.92098 -1.5402693 -4.2348125 0.49788845 -0.88388401 -376.92098 0 1224300 -376.92098 -376.92098 0.032522544 0.82129243 0.072415712 -0.79614051 -376.92098 0 1224400 -376.92098 -376.92098 -0.017212161 -0.035339236 0.028618456 -0.044915702 -376.92098 0 1224500 -376.92098 -376.92098 0.0040568179 0.002991386 0.0057071746 0.003471893 -376.92098 0 1224532 -376.92098 -376.92098 -0.00024475469 -0.0050883323 -0.00028328134 0.0046373496 -376.92098 0 Loop time of 0.75774 on 1 procs for 626 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 = -376.661471741 -376.920982884 -376.920982884 Force two-norm initial, final = 2.29715 9.037e-06 Force max component initial, final = 1.54036 6.57296e-06 Final line search alpha, max atom move = 1 6.57296e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66113 | 0.66113 | 0.66113 | 0.0 | 87.25 Neigh | 0.030549 | 0.030549 | 0.030549 | 0.0 | 4.03 Comm | 0.015265 | 0.015265 | 0.015265 | 0.0 | 2.01 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.10 Other | | 0.04992 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17554 ave 17554 max 17554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17554 Ave neighs/atom = 151.328 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224532 -376.47833 -376.47833 629.47178 -41.181764 52.611676 1876.9854 -376.47833 0 1224600 -376.69224 -376.69224 51.671798 128.77138 0.34390889 25.900107 -376.69224 0 1224700 -376.69295 -376.69295 5.0859759 -7.0032554 9.6159212 12.645262 -376.69295 0 1224800 -376.693 -376.693 -0.17159001 -3.9313405 2.5921258 0.82444474 -376.693 0 1224900 -376.693 -376.693 -0.39729672 -0.34280571 -0.41316947 -0.43591498 -376.693 0 1225000 -376.693 -376.693 -0.0062125508 0.0023994776 -0.018713468 -0.0023236615 -376.693 0 1225100 -376.693 -376.693 -0.0041060043 -0.0058056915 -0.0074745738 0.00096225239 -376.693 0 1225200 -376.693 -376.693 -0.00054119998 -0.000974335 -0.0002456693 -0.00040359565 -376.693 0 1225300 -376.693 -376.693 -2.2661062e-08 2.3322439e-07 1.2773544e-08 -3.1398112e-07 -376.693 0 1225400 -376.693 -376.693 -2.8936299e-09 3.1628829e-08 -5.1744494e-08 1.1434775e-08 -376.693 0 1225475 -376.693 -376.693 1.9171673e-08 1.5081679e-08 3.516794e-08 7.2653989e-09 -376.693 0 Loop time of 1.08541 on 1 procs for 943 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 = -376.478327594 -376.693001769 -376.693001769 Force two-norm initial, final = 2.86285 5.17326e-11 Force max component initial, final = 2.42471 4.54527e-11 Final line search alpha, max atom move = 1 4.54527e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98635 | 0.98635 | 0.98635 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021424 | 0.021424 | 0.021424 | 0.0 | 1.97 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.10 Other | | 0.07628 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 152.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225475 -376.1552 -376.1552 1025.7034 -379.3756 346.80919 3109.6767 -376.1552 0 1225500 -376.35491 -376.35491 162.75496 -91.892217 619.30971 -39.152625 -376.35491 0 1225600 -376.3631 -376.3631 -14.530233 -31.093621 -10.26056 -2.2365174 -376.3631 0 1225700 -376.36328 -376.36328 -0.84286846 1.2731532 -3.9393431 0.13758448 -376.36328 0 1225800 -376.36328 -376.36328 -0.1685528 -0.057920913 -0.59209687 0.14435938 -376.36328 0 1225900 -376.36328 -376.36328 0.0026220347 0.0025518255 0.0065592836 -0.0012450051 -376.36328 0 1226000 -376.36328 -376.36328 -3.9206744e-06 -0.00019014267 0.00018969885 -1.1318207e-05 -376.36328 0 1226100 -376.36328 -376.36328 1.2208377e-07 4.171801e-07 2.5347845e-07 -3.0440723e-07 -376.36328 0 1226137 -376.36328 -376.36328 -1.0837709e-08 1.1784707e-08 1.3872593e-08 -5.8170427e-08 -376.36328 0 Loop time of 0.74398 on 1 procs for 662 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.155197273 -376.363280884 -376.363280884 Force two-norm initial, final = 4.38962 2.90146e-10 Force max component initial, final = 4.01934 1.01331e-10 Final line search alpha, max atom move = 1 1.01331e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67579 | 0.67579 | 0.67579 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01402 | 0.01402 | 0.01402 | 0.0 | 1.88 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.10 Other | | 0.0533 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226137 -375.8423 -375.8423 1418.8441 -13.474616 667.4954 3602.5116 -375.8423 0 1226200 -376.08236 -376.08236 725.88495 371.49402 461.00977 1345.1511 -376.08236 0 1226300 -376.14695 -376.14695 3.8560623 -13.050447 20.790815 3.8278186 -376.14695 0 1226400 -376.14763 -376.14763 1.9101345 -8.5424989 3.0716612 11.201241 -376.14763 0 1226500 -376.14766 -376.14766 -1.6629345 1.5136017 -4.6146185 -1.8877866 -376.14766 0 1226600 -376.14766 -376.14766 0.0060728419 -0.0058901338 0.052039361 -0.027930701 -376.14766 0 1226700 -376.14766 -376.14766 -0.00064998657 -0.0017863128 -0.00020823972 4.4592786e-05 -376.14766 0 1226784 -376.14766 -376.14766 -9.711761e-05 0.00092733143 -0.00031869541 -0.00089998886 -376.14766 0 Loop time of 0.778075 on 1 procs for 647 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 = -375.842301192 -376.14766444 -376.14766444 Force two-norm initial, final = 5.00092 1.79566e-06 Force max component initial, final = 4.66599 1.2018e-06 Final line search alpha, max atom move = 1 1.2018e-06 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67794 | 0.67794 | 0.67794 | 0.0 | 87.13 Neigh | 0.030996 | 0.030996 | 0.030996 | 0.0 | 3.98 Comm | 0.016214 | 0.016214 | 0.016214 | 0.0 | 2.08 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.10 Other | | 0.05202 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 59 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226784 -375.86061 -375.86061 954.62983 -40.745364 522.73095 2381.9039 -375.86061 0 1226800 -375.9793 -375.9793 -395.43836 -873.07767 0.6605868 -313.89798 -375.9793 0 1226900 -375.9883 -375.9883 -1.8716203 4.5328498 -8.8469189 -1.3007917 -375.9883 0 1227000 -375.98837 -375.98837 0.080324952 4.7448488 0.18457551 -4.6884495 -375.98837 0 1227100 -375.98837 -375.98837 -0.2654682 -0.17913945 -0.33175737 -0.28550777 -375.98837 0 1227200 -375.98837 -375.98837 -0.92248666 -0.37660839 -1.5546967 -0.83615483 -375.98837 0 1227300 -375.98837 -375.98837 -0.0273695 0.12828089 -0.046746467 -0.16364292 -375.98837 0 1227400 -375.98837 -375.98837 -0.017448578 -0.052325854 0.037203873 -0.037223752 -375.98837 0 1227500 -375.98837 -375.98837 0.00060459454 0.00068622135 -0.0023869582 0.0035145205 -375.98837 0 1227600 -375.98837 -375.98837 9.1631262e-07 8.941084e-07 7.8161854e-07 1.0732109e-06 -375.98837 0 1227700 -375.98837 -375.98837 -1.7030534e-08 -3.130406e-08 -1.8938573e-08 -8.489694e-10 -375.98837 0 1227704 -375.98837 -375.98837 2.5347658e-09 -2.3179683e-09 1.9204303e-09 8.0018355e-09 -375.98837 0 Loop time of 1.05412 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.860609979 -375.988372187 -375.988372187 Force two-norm initial, final = 3.46187 1.21039e-11 Force max component initial, final = 3.09191 1.03855e-11 Final line search alpha, max atom move = 1 1.03855e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96003 | 0.96003 | 0.96003 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019836 | 0.019836 | 0.019836 | 0.0 | 1.88 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.10 Other | | 0.07302 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 151.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227704 -375.77145 -375.77145 900.09522 317.83155 628.68019 1753.7739 -375.77145 0 1227800 -375.87668 -375.87668 -3.0169199 4.879776 -13.483657 -0.44687928 -375.87668 0 1227900 -375.87672 -375.87672 -0.076137859 -0.33754062 0.39876699 -0.28963995 -375.87672 0 1228000 -375.87672 -375.87672 -0.75612798 -0.82303357 -0.79234648 -0.65300389 -375.87672 0 1228100 -375.87672 -375.87672 -0.14437144 0.59672645 -0.027994364 -1.0018464 -375.87672 0 1228200 -375.87672 -375.87672 0.0010141975 0.0021351941 -0.00098529251 0.001892691 -375.87672 0 1228300 -375.87672 -375.87672 0.00081754287 0.00046462652 0.00097899981 0.0010090023 -375.87672 0 1228400 -375.87672 -375.87672 4.8840438e-06 9.1546562e-06 9.9644796e-06 -4.4670044e-06 -375.87672 0 1228500 -375.87672 -375.87672 2.6868613e-08 1.287426e-08 1.8299645e-08 4.9431934e-08 -375.87672 0 1228539 -375.87672 -375.87672 1.9705406e-09 3.0952095e-09 3.6214427e-09 -8.0503035e-10 -375.87672 0 Loop time of 0.963381 on 1 procs for 835 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 = -375.771449537 -375.87671623 -375.87671623 Force two-norm initial, final = 2.75347 7.45172e-12 Force max component initial, final = 2.2797 4.71402e-12 Final line search alpha, max atom move = 1 4.71402e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87351 | 0.87351 | 0.87351 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018641 | 0.018641 | 0.018641 | 0.0 | 1.93 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.10 Other | | 0.0701 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17518 ave 17518 max 17518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17518 Ave neighs/atom = 151.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228539 -375.66549 -375.66549 888.98293 1039.2963 468.81235 1158.8401 -375.66549 0 1228600 -375.7668 -375.7668 -16.998994 -62.654046 30.962454 -19.30539 -375.7668 0 1228700 -375.76786 -375.76786 -25.809318 -16.512528 -23.899002 -37.016424 -375.76786 0 1228800 -375.76788 -375.76788 -0.086253492 -0.077280676 -0.15498012 -0.02649968 -375.76788 0 1228900 -375.76788 -375.76788 0.11102148 0.099053253 0.15469344 0.079317761 -375.76788 0 1229000 -375.76788 -375.76788 4.7171118e-05 8.509987e-05 -4.5685571e-05 0.00010209905 -375.76788 0 1229100 -375.76788 -375.76788 1.5691172e-07 -3.8225655e-07 3.234448e-07 5.295469e-07 -375.76788 0 1229200 -375.76788 -375.76788 4.3980579e-09 4.0555585e-08 -4.7857458e-08 2.0496047e-08 -375.76788 0 1229241 -375.76788 -375.76788 3.7421703e-09 6.4316548e-09 8.1342739e-09 -3.3394177e-09 -375.76788 0 Loop time of 0.803523 on 1 procs for 702 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 = -375.665492004 -375.767882702 -375.767882702 Force two-norm initial, final = 2.36884 1.47781e-11 Force max component initial, final = 1.50867 1.06076e-11 Final line search alpha, max atom move = 1 1.06076e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73154 | 0.73154 | 0.73154 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015623 | 0.015623 | 0.015623 | 0.0 | 1.94 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.10 Other | | 0.05538 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17506 ave 17506 max 17506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17506 Ave neighs/atom = 150.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229241 -375.7876 -375.7876 -19.870745 105.73774 5.6809053 -171.03088 -375.7876 0 1229300 -375.79319 -375.79319 -21.798037 -19.890528 -5.5079739 -39.99561 -375.79319 0 1229400 -375.7933 -375.7933 5.10948 0.57538701 23.383168 -8.6301152 -375.7933 0 1229500 -375.7933 -375.7933 0.22921736 0.20646326 0.23972696 0.24146187 -375.7933 0 1229600 -375.7933 -375.7933 0.0090626965 0.16471634 -0.028630359 -0.10889789 -375.7933 0 1229658 -375.7933 -375.7933 -0.00037134811 -0.00042401781 -0.00031805292 -0.0003719736 -375.7933 0 Loop time of 0.481341 on 1 procs for 417 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 = -375.787604802 -375.793304544 -375.793304544 Force two-norm initial, final = 0.395663 2.44716e-06 Force max component initial, final = 0.222963 8.75848e-07 Final line search alpha, max atom move = 1 8.75848e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43794 | 0.43794 | 0.43794 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092313 | 0.0092313 | 0.0092313 | 0.0 | 1.92 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.10 Other | | 0.0336 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17512 ave 17512 max 17512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17512 Ave neighs/atom = 150.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229658 -375.51155 -375.51155 901.15002 1799.2775 495.96707 408.20553 -375.51155 0 1229700 -375.63771 -375.63771 -119.72405 53.933194 -164.82698 -248.27835 -375.63771 0 1229800 -375.64133 -375.64133 5.433548 0.61683079 6.2807584 9.4030548 -375.64133 0 1229900 -375.64142 -375.64142 1.4680591 -1.1607698 2.8004667 2.7644804 -375.64142 0 1230000 -375.64143 -375.64143 0.040669022 -0.024632824 0.18381096 -0.037171067 -375.64143 0 1230100 -375.64143 -375.64143 3.5021596e-05 0.00073699252 -0.00072906025 9.713252e-05 -375.64143 0 1230200 -375.64143 -375.64143 3.7955652e-06 1.4782045e-06 7.9404764e-06 1.9680148e-06 -375.64143 0 1230215 -375.64143 -375.64143 3.2184764e-07 5.6015334e-07 8.8888873e-07 -4.8349916e-07 -375.64143 0 Loop time of 0.64398 on 1 procs for 557 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.511553823 -375.6414266 -375.6414266 Force two-norm initial, final = 2.67501 3.41382e-09 Force max component initial, final = 2.34578 1.15991e-09 Final line search alpha, max atom move = 1 1.15991e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58449 | 0.58449 | 0.58449 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012662 | 0.012662 | 0.012662 | 0.0 | 1.97 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.11 Other | | 0.046 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230215 -375.28643 -375.28643 900.73058 2091.132 301.74852 309.31121 -375.28643 0 1230300 -375.46857 -375.46857 26.573077 -13.972749 12.771853 80.920127 -375.46857 0 1230400 -375.47208 -375.47208 -0.55297494 -36.416728 -32.808254 67.566057 -375.47208 0 1230500 -375.47239 -375.47239 5.2294355 4.3819802 7.4159651 3.8903612 -375.47239 0 1230600 -375.47241 -375.47241 -0.028803524 0.043104555 -0.19038125 0.060866126 -375.47241 0 1230700 -375.47241 -375.47241 0.00014615425 0.0010371798 -0.0026640856 0.0020653686 -375.47241 0 1230800 -375.47241 -375.47241 -8.3653532e-05 -0.00015671611 -0.00010135552 7.1110326e-06 -375.47241 0 1230881 -375.47241 -375.47241 -6.0977451e-06 -4.2997156e-06 -7.4033618e-06 -6.590158e-06 -375.47241 0 Loop time of 0.764834 on 1 procs for 666 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 = -375.286427767 -375.472408216 -375.472408216 Force two-norm initial, final = 3.01915 1.41397e-08 Force max component initial, final = 2.72895 9.65998e-09 Final line search alpha, max atom move = 1 9.65998e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69497 | 0.69497 | 0.69497 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014597 | 0.014597 | 0.014597 | 0.0 | 1.91 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.10 Other | | 0.05435 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17586 ave 17586 max 17586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17586 Ave neighs/atom = 151.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230881 -375.1437 -375.1437 649.81863 1593.6215 63.373556 292.46079 -375.1437 0 1230900 -375.35399 -375.35399 18.833843 -291.47987 -29.629198 377.61059 -375.35399 0 1231000 -375.37694 -375.37694 91.251657 58.748114 99.707077 115.29978 -375.37694 0 1231100 -375.37772 -375.37772 -0.061608547 -1.7127457 -1.7561835 3.2841035 -375.37772 0 1231200 -375.37772 -375.37772 0.16609378 -0.0032072534 0.25157863 0.24990996 -375.37772 0 1231300 -375.37772 -375.37772 0.0015244956 0.0038039149 -0.0030121595 0.0037817313 -375.37772 0 1231400 -375.37772 -375.37772 -1.9665502e-05 -0.00025318653 0.00010608042 8.8109604e-05 -375.37772 0 1231500 -375.37772 -375.37772 3.618055e-07 -8.3561791e-08 8.73458e-07 2.9552027e-07 -375.37772 0 1231600 -375.37772 -375.37772 -1.1918776e-09 -3.8197489e-09 -2.8372806e-09 3.0813967e-09 -375.37772 0 1231682 -375.37772 -375.37772 3.037969e-09 3.5558141e-09 2.2038031e-09 3.3542898e-09 -375.37772 0 Loop time of 0.94575 on 1 procs for 801 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 = -375.143697026 -375.377724197 -375.377724197 Force two-norm initial, final = 2.61238 7.70126e-12 Force max component initial, final = 2.07992 4.64289e-12 Final line search alpha, max atom move = 1 4.64289e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85111 | 0.85111 | 0.85111 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018358 | 0.018358 | 0.018358 | 0.0 | 1.94 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.10 Other | | 0.07515 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17570 ave 17570 max 17570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17570 Ave neighs/atom = 151.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231682 -375.10523 -375.10523 5.011848 121.44047 -177.97781 71.572884 -375.10523 0 1231700 -375.28011 -375.28011 992.85898 936.52686 1055.9955 986.05457 -375.28011 0 1231800 -375.30441 -375.30441 -133.81294 -85.938867 -147.09508 -168.40487 -375.30441 0 1231900 -375.30519 -375.30519 -4.1191161 9.3405157 -22.070274 0.37241045 -375.30519 0 1232000 -375.30525 -375.30525 -0.13092346 0.8743914 -1.764478 0.49731622 -375.30525 0 1232100 -375.30526 -375.30526 0.23856746 -0.068765887 0.12437167 0.6600966 -375.30526 0 1232200 -375.30526 -375.30526 6.1977922e-05 -0.0084995661 0.031615646 -0.022930146 -375.30526 0 1232300 -375.30526 -375.30526 -0.0019694099 -0.0095509729 0.01121807 -0.0075753264 -375.30526 0 1232400 -375.30526 -375.30526 -0.00020679541 0.0002852165 -0.00038709638 -0.00051850634 -375.30526 0 1232500 -375.30526 -375.30526 4.2333693e-08 8.5943012e-07 -2.4988208e-07 -4.8254697e-07 -375.30526 0 1232564 -375.30526 -375.30526 -2.1141637e-08 -8.0513712e-09 -2.1628453e-08 -3.3745088e-08 -375.30526 0 Loop time of 1.00786 on 1 procs for 882 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 = -375.105230955 -375.305258603 -375.305258603 Force two-norm initial, final = 1.72076 5.47155e-11 Force max component initial, final = 1.09139 4.39468e-11 Final line search alpha, max atom move = 1 4.39468e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91477 | 0.91477 | 0.91477 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019693 | 0.019693 | 0.019693 | 0.0 | 1.95 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.11 Other | | 0.07212 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17516 ave 17516 max 17516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17516 Ave neighs/atom = 151 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232564 -375.11046 -375.11046 -169.97107 -187.96123 -111.19766 -210.75432 -375.11046 0 1232600 -375.27339 -375.27339 -76.948066 -143.18022 -199.06179 111.39781 -375.27339 0 1232700 -375.28039 -375.28039 -87.122397 -110.81892 -37.562311 -112.98597 -375.28039 0 1232800 -375.28134 -375.28134 -5.0844617 5.7321514 -11.536579 -9.448958 -375.28134 0 1232900 -375.28137 -375.28137 1.9467652 0.58739389 1.6482275 3.6046741 -375.28137 0 1233000 -375.28137 -375.28137 -0.14581189 -0.084724601 -0.10030441 -0.25240666 -375.28137 0 1233100 -375.28137 -375.28137 -0.01977567 -0.042586493 -0.03945218 0.022711664 -375.28137 0 1233200 -375.28137 -375.28137 -0.0045715438 -0.0096777501 -0.0021822309 -0.0018546503 -375.28137 0 1233300 -375.28137 -375.28137 -4.6638515e-05 -4.2416272e-05 -5.0748124e-05 -4.6751148e-05 -375.28137 0 1233363 -375.28137 -375.28137 -1.4755746e-07 5.1761229e-07 -8.7509745e-07 -8.5187212e-08 -375.28137 0 Loop time of 0.907219 on 1 procs for 799 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 = -375.110461717 -375.281374533 -375.281374533 Force two-norm initial, final = 1.78043 1.37709e-09 Force max component initial, final = 1.11105 1.14184e-09 Final line search alpha, max atom move = 1 1.14184e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82323 | 0.82323 | 0.82323 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017877 | 0.017877 | 0.017877 | 0.0 | 1.97 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.10 Other | | 0.06502 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2687 ave 2687 max 2687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17480 ave 17480 max 17480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17480 Ave neighs/atom = 150.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233363 -375.09486 -375.09486 205.37951 291.07784 -219.65945 544.72013 -375.09486 0 1233400 -375.23304 -375.23304 -387.74751 -298.8107 -184.19252 -680.23931 -375.23304 0 1233500 -375.23802 -375.23802 9.9167327 6.9163209 19.545807 3.2880704 -375.23802 0 1233600 -375.23819 -375.23819 2.749591 2.6921666 -1.1742556 6.7308619 -375.23819 0 1233700 -375.2382 -375.2382 0.67730014 -1.4649381 1.4391701 2.0576684 -375.2382 0 1233800 -375.23821 -375.23821 -0.3071624 -0.36304306 -0.40582823 -0.1526159 -375.23821 0 1233900 -375.23821 -375.23821 -0.0028491303 0.001135929 -0.011753552 0.002070232 -375.23821 0 1234000 -375.23821 -375.23821 -0.00020964481 0.00082789479 -0.001288739 -0.00016809026 -375.23821 0 1234085 -375.23821 -375.23821 1.8248405e-07 2.9884345e-06 -7.9197037e-07 -1.649012e-06 -375.23821 0 Loop time of 0.839224 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.094859632 -375.238205113 -375.238205113 Force two-norm initial, final = 1.82357 6.97352e-08 Force max component initial, final = 0.966947 3.46311e-08 Final line search alpha, max atom move = 1 3.46311e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75902 | 0.75902 | 0.75902 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020085 | 0.020085 | 0.020085 | 0.0 | 2.39 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.05913 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17508 ave 17508 max 17508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17508 Ave neighs/atom = 150.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234085 -375.02683 -375.02683 279.01893 351.49311 -389.73803 875.30171 -375.02683 0 1234100 -375.16479 -375.16479 842.28917 393.54438 1259.1832 874.13989 -375.16479 0 1234200 -375.17985 -375.17985 -155.2644 -117.99817 -169.59927 -178.19575 -375.17985 0 1234300 -375.18108 -375.18108 -3.8690495 29.238189 -53.233174 12.387836 -375.18108 0 1234400 -375.18118 -375.18118 -2.3885015 7.7975434 -11.705317 -3.2577313 -375.18118 0 1234500 -375.1812 -375.1812 0.9004222 1.504055 0.62976203 0.56744957 -375.1812 0 1234600 -375.1812 -375.1812 0.00078030828 -0.019910758 0.014187728 0.0080639545 -375.1812 0 1234700 -375.1812 -375.1812 -0.00016293697 -0.0014818847 0.0013935451 -0.00040047136 -375.1812 0 1234800 -375.1812 -375.1812 2.4489844e-06 6.0544452e-05 -7.2736569e-06 -4.5923842e-05 -375.1812 0 1234816 -375.1812 -375.1812 1.5451407e-06 5.3842023e-06 -1.8320652e-06 1.0832848e-06 -375.1812 0 Loop time of 0.843604 on 1 procs for 731 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 = -375.026826396 -375.181199149 -375.181199149 Force two-norm initial, final = 2.06272 9.54812e-09 Force max component initial, final = 1.14469 7.06563e-09 Final line search alpha, max atom move = 1 7.06563e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76526 | 0.76526 | 0.76526 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017022 | 0.017022 | 0.017022 | 0.0 | 2.02 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.10 Other | | 0.06032 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17494 ave 17494 max 17494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17494 Ave neighs/atom = 150.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234816 -374.98175 -374.98175 96.949928 89.108576 -571.86096 773.60217 -374.98175 0 1234900 -375.17127 -375.17127 -32.830719 1867.8722 -1603.0912 -363.27318 -375.17127 0 1235000 -375.48491 -375.48491 48.809935 -61.73219 311.50165 -103.33965 -375.48491 0 1235100 -375.52435 -375.52435 -23.049781 -107.46733 -60.108335 98.426319 -375.52435 0 1235200 -375.52535 -375.52535 14.983204 0.92224213 32.546242 11.481128 -375.52535 0 1235300 -375.52549 -375.52549 1.0915843 0.84665127 1.4855365 0.94256508 -375.52549 0 1235400 -375.5255 -375.5255 0.4502515 0.41263269 0.40865917 0.52946264 -375.5255 0 1235500 -375.5255 -375.5255 0.00076875675 -0.00073471068 0.0020818019 0.00095917898 -375.5255 0 1235600 -375.5255 -375.5255 -2.9635351e-06 -5.7072087e-06 1.7001797e-05 -2.0185193e-05 -375.5255 0 1235700 -375.5255 -375.5255 1.0056992e-08 1.5133836e-08 7.6462399e-09 7.3909009e-09 -375.5255 0 1235775 -375.5255 -375.5255 -1.0202256e-09 7.0074101e-10 -1.2034839e-09 -2.5579338e-09 -375.5255 0 Loop time of 1.15246 on 1 procs for 959 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 = -374.981747505 -375.52549557 -375.52549557 Force two-norm initial, final = 1.88593 4.58133e-12 Force max component initial, final = 1.01289 3.36871e-12 Final line search alpha, max atom move = 1 3.36871e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0238 | 1.0238 | 1.0238 | 0.0 | 88.84 Neigh | 0.02466 | 0.02466 | 0.02466 | 0.0 | 2.14 Comm | 0.024282 | 0.024282 | 0.024282 | 0.0 | 2.11 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.10 Other | | 0.07835 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235775 -375.58982 -375.58982 21.96362 747.2202 -395.07106 -286.25828 -375.58982 0 1235800 -375.76085 -375.76085 128.19928 0.68729088 264.41251 119.49805 -375.76085 0 1235900 -375.77893 -375.77893 33.404367 45.906571 29.847956 24.458574 -375.77893 0 1236000 -375.7794 -375.7794 0.41958868 8.8885279 -3.4916944 -4.1380675 -375.7794 0 1236100 -375.77947 -375.77947 -1.5320985 8.2679387 -14.545833 1.6815988 -375.77947 0 1236200 -375.77948 -375.77948 -0.049163894 -0.066609538 0.029205965 -0.11008811 -375.77948 0 1236300 -375.77948 -375.77948 -0.044458157 -0.049786817 -0.039763963 -0.043823692 -375.77948 0 1236400 -375.77948 -375.77948 -0.00051098794 0.0055869334 -0.005569943 -0.0015499543 -375.77948 0 1236500 -375.77948 -375.77948 -0.0003411838 -0.00024322874 -0.00069775485 -8.2567829e-05 -375.77948 0 1236600 -375.77948 -375.77948 -1.7600068e-07 -1.2269205e-06 1.0056321e-07 5.9835526e-07 -375.77948 0 1236700 -375.77948 -375.77948 -4.2225772e-08 -1.9209711e-08 -5.8744121e-08 -4.8723484e-08 -375.77948 0 1236771 -375.77948 -375.77948 3.6987547e-09 -6.4160284e-09 1.4039645e-08 3.4726472e-09 -375.77948 0 Loop time of 1.15481 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 = -375.589820082 -375.779479229 -375.779479229 Force two-norm initial, final = 1.97084 2.34538e-11 Force max component initial, final = 0.967697 1.81804e-11 Final line search alpha, max atom move = 1 1.81804e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022063 | 0.022063 | 0.022063 | 0.0 | 1.91 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.10 Other | | 0.08259 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17630 ave 17630 max 17630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17630 Ave neighs/atom = 151.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236771 -375.81893 -375.81893 253.20494 541.23742 -187.73385 406.11124 -375.81893 0 1236800 -376.02155 -376.02155 -43.411158 249.85969 -442.41127 62.31811 -376.02155 0 1236900 -376.03852 -376.03852 -73.259712 -84.435288 -116.51911 -18.824741 -376.03852 0 1237000 -376.03988 -376.03988 16.344114 9.8226509 21.321578 17.888113 -376.03988 0 1237100 -376.03992 -376.03992 -1.3692929 -0.80301097 0.66878763 -3.9736553 -376.03992 0 1237200 -376.03992 -376.03992 -0.013168154 -0.010099196 -0.01381242 -0.015592845 -376.03992 0 1237300 -376.03992 -376.03992 0.00014968238 -0.00065047545 0.0015030683 -0.00040354569 -376.03992 0 1237400 -376.03992 -376.03992 -7.0523792e-07 4.6504609e-06 -9.2217471e-07 -5.844e-06 -376.03992 0 1237500 -376.03992 -376.03992 6.7807808e-07 6.69348e-07 8.6505938e-07 4.9982687e-07 -376.03992 0 1237550 -376.03992 -376.03992 5.1242622e-09 -6.5523628e-09 1.2830991e-08 9.0941581e-09 -376.03992 0 Loop time of 0.919005 on 1 procs for 779 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 = -375.818931636 -376.039921643 -376.039921643 Force two-norm initial, final = 1.86139 2.39658e-11 Force max component initial, final = 0.70014 1.66105e-11 Final line search alpha, max atom move = 1 1.66105e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83768 | 0.83768 | 0.83768 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017088 | 0.017088 | 0.017088 | 0.0 | 1.86 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.10 Other | | 0.06314 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2665 ave 2665 max 2665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17610 ave 17610 max 17610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17610 Ave neighs/atom = 151.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237550 -376.11946 -376.11946 -53.71926 -510.75816 -126.21969 475.82007 -376.11946 0 1237600 -376.30741 -376.30741 -8.9273034 -14.435131 -53.246614 40.899834 -376.30741 0 1237700 -376.31322 -376.31322 -57.684264 -22.128455 -82.649702 -68.274636 -376.31322 0 1237800 -376.31395 -376.31395 -10.488855 -12.901836 -11.541021 -7.0237076 -376.31395 0 1237900 -376.31396 -376.31396 -0.2021165 0.007997286 -0.21335649 -0.40099031 -376.31396 0 1238000 -376.31396 -376.31396 -0.0035236394 0.0011258162 -0.011299867 -0.00039686722 -376.31396 0 1238100 -376.31396 -376.31396 0.0017436172 -0.0050242661 -0.014654377 0.024909494 -376.31396 0 1238200 -376.31396 -376.31396 -1.0384326e-05 -0.00015896763 -6.5555662e-05 0.00019337031 -376.31396 0 1238300 -376.31396 -376.31396 -6.1266403e-07 -1.8061062e-06 7.2306911e-06 -7.262577e-06 -376.31396 0 1238400 -376.31396 -376.31396 5.2248072e-11 1.3244983e-09 -1.2151145e-08 1.0983391e-08 -376.31396 0 1238429 -376.31396 -376.31396 -1.6242483e-09 -4.4876595e-09 4.945206e-10 -8.7960585e-10 -376.31396 0 Loop time of 1.02154 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.119459684 -376.313956013 -376.313956013 Force two-norm initial, final = 1.69005 7.99048e-12 Force max component initial, final = 0.660489 5.80657e-12 Final line search alpha, max atom move = 1 5.80657e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92393 | 0.92393 | 0.92393 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02325 | 0.02325 | 0.02325 | 0.0 | 2.28 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.10 Other | | 0.07315 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238429 -376.35469 -376.35469 -150.24548 -1247.5117 -27.744106 824.51937 -376.35469 0 1238500 -376.50168 -376.50168 -68.353621 -58.063347 -51.931468 -95.066048 -376.50168 0 1238600 -376.5047 -376.5047 -1.2616509 35.903129 -7.2065626 -32.481519 -376.5047 0 1238700 -376.5049 -376.5049 1.9219565 -3.0823324 5.1685756 3.6796263 -376.5049 0 1238800 -376.50493 -376.50493 0.29422759 0.96831907 -0.39011088 0.30447456 -376.50493 0 1238900 -376.50493 -376.50493 -0.025335813 -0.017128206 -0.030917866 -0.027961368 -376.50493 0 1239000 -376.50493 -376.50493 -0.0040687831 -0.0040654867 -0.0035952063 -0.0045456562 -376.50493 0 1239047 -376.50493 -376.50493 1.8073387e-05 -4.0540609e-05 -4.778669e-05 0.00014254746 -376.50493 0 Loop time of 0.738392 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.35468531 -376.50492818 -376.50492818 Force two-norm initial, final = 2.23348 4.17264e-07 Force max component initial, final = 1.61238 1.83812e-07 Final line search alpha, max atom move = 1 1.83812e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64537 | 0.64537 | 0.64537 | 0.0 | 87.40 Neigh | 0.026692 | 0.026692 | 0.026692 | 0.0 | 3.61 Comm | 0.01515 | 0.01515 | 0.01515 | 0.0 | 2.05 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.09 Other | | 0.05037 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2687 ave 2687 max 2687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17438 ave 17438 max 17438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17438 Ave neighs/atom = 150.328 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239047 -376.4808 -376.4808 -211.11562 -1276.027 44.523554 598.15655 -376.4808 0 1239100 -376.5659 -376.5659 120.03096 38.368085 271.95287 49.771925 -376.5659 0 1239200 -376.56646 -376.56646 -0.76614098 -1.0570732 -0.36216105 -0.87918871 -376.56646 0 1239300 -376.56646 -376.56646 5.0718169 3.6360576 5.9471433 5.6322499 -376.56646 0 1239400 -376.56646 -376.56646 0.13538638 1.009371 0.46059041 -1.0638022 -376.56646 0 1239500 -376.56646 -376.56646 0.080356126 0.0682262 0.25164309 -0.078800911 -376.56646 0 1239600 -376.56646 -376.56646 0.031704874 0.046384376 0.030376457 0.01835379 -376.56646 0 1239700 -376.56646 -376.56646 0.00029011332 -0.0033819435 0.0033195433 0.00093274007 -376.56646 0 1239712 -376.56646 -376.56646 0.0057711172 0.0058903158 0.005597111 0.0058259248 -376.56646 0 Loop time of 0.783697 on 1 procs for 665 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 = -376.480804079 -376.566464735 -376.566464735 Force two-norm initial, final = 2.00567 1.30507e-05 Force max component initial, final = 1.64984 7.63324e-06 Final line search alpha, max atom move = 1 7.63324e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71274 | 0.71274 | 0.71274 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015084 | 0.015084 | 0.015084 | 0.0 | 1.92 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.10 Other | | 0.05494 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239712 -376.52871 -376.52871 -475.43025 -1242.9668 67.529368 -250.85336 -376.52871 0 1239800 -376.60968 -376.60968 -51.688248 -47.801806 -54.434213 -52.828725 -376.60968 0 1239900 -376.61084 -376.61084 16.967105 0.15289422 33.116946 17.631474 -376.61084 0 1240000 -376.61094 -376.61094 1.8590277 1.0243721 1.8302596 2.7224514 -376.61094 0 1240100 -376.61094 -376.61094 0.0054485301 -0.3350337 0.1518598 0.19951949 -376.61094 0 1240171 -376.61094 -376.61094 -0.0737565 -0.073949167 -0.069148312 -0.078172021 -376.61094 0 Loop time of 0.529296 on 1 procs for 459 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 = -376.528714107 -376.610940022 -376.610940022 Force two-norm initial, final = 1.82087 0.000166342 Force max component initial, final = 1.60558 0.000100667 Final line search alpha, max atom move = 1 0.000100667 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4803 | 0.4803 | 0.4803 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010189 | 0.010189 | 0.010189 | 0.0 | 1.93 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.10 Other | | 0.03821 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2716 ave 2716 max 2716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240171 -376.67466 -376.67466 -435.96727 -626.75025 -17.989852 -663.16172 -376.67466 0 1240200 -376.74342 -376.74342 196.47435 210.90491 226.80215 151.716 -376.74342 0 1240300 -376.75157 -376.75157 -8.5210966 15.81275 -45.911248 4.5352075 -376.75157 0 1240400 -376.75174 -376.75174 -0.61332247 -1.1688066 1.0730183 -1.7441791 -376.75174 0 1240500 -376.75174 -376.75174 -1.2560695 -1.1266204 -3.3135405 0.67195249 -376.75174 0 1240600 -376.75174 -376.75174 -0.018529037 -0.18345092 -0.01106661 0.13893042 -376.75174 0 1240700 -376.75174 -376.75174 -0.0010133858 -0.0036464918 0.0022198945 -0.00161356 -376.75174 0 1240800 -376.75174 -376.75174 -1.6709634e-06 -9.6040208e-05 -3.7277319e-05 0.00012830464 -376.75174 0 1240900 -376.75174 -376.75174 -3.1107376e-08 -7.0844424e-07 1.9029725e-07 4.2482485e-07 -376.75174 0 1241000 -376.75174 -376.75174 -2.1414173e-08 -1.0470951e-08 -3.445448e-08 -1.9317089e-08 -376.75174 0 1241100 -376.75174 -376.75174 -3.0275154e-09 -5.6419107e-09 -4.3978502e-10 -3.0008504e-09 -376.75174 0 1241124 -376.75174 -376.75174 3.2540241e-09 3.3796034e-09 3.3218885e-10 6.0502801e-09 -376.75174 0 Loop time of 1.08012 on 1 procs for 953 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 = -376.674661184 -376.751740085 -376.751740085 Force two-norm initial, final = 1.47468 9.14989e-12 Force max component initial, final = 0.854233 7.78163e-12 Final line search alpha, max atom move = 1 7.78163e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98066 | 0.98066 | 0.98066 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021371 | 0.021371 | 0.021371 | 0.0 | 1.98 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.11 Other | | 0.07676 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241124 -376.96001 -376.96001 -521.24648 117.15083 -94.412756 -1586.4775 -376.96001 0 1241200 -377.03109 -377.03109 0.77551443 -43.872698 -21.408544 67.607785 -377.03109 0 1241300 -377.03294 -377.03294 29.08321 11.57635 68.73417 6.9391108 -377.03294 0 1241400 -377.03299 -377.03299 -0.068850175 0.40636794 -0.61963475 0.0067162886 -377.03299 0 1241500 -377.03299 -377.03299 0.39218447 0.51091279 0.27840575 0.38723487 -377.03299 0 1241600 -377.03299 -377.03299 0.04204838 0.027174414 -0.086362803 0.18533353 -377.03299 0 1241700 -377.03299 -377.03299 0.0052832929 0.012727207 0.033542705 -0.030420033 -377.03299 0 1241800 -377.03299 -377.03299 0.0042870591 0.012745131 -0.0025369629 0.0026530096 -377.03299 0 1241900 -377.03299 -377.03299 0.00025587241 0.00023641062 0.00027890528 0.00025230132 -377.03299 0 1242000 -377.03299 -377.03299 -2.1131538e-08 -5.0290837e-08 1.4184872e-07 -1.549525e-07 -377.03299 0 1242100 -377.03299 -377.03299 -1.1269575e-08 -1.8504592e-09 -1.3534706e-08 -1.8423558e-08 -377.03299 0 1242104 -377.03299 -377.03299 -1.4116019e-09 -7.6726383e-10 -1.7482386e-09 -1.7193034e-09 -377.03299 0 Loop time of 1.14463 on 1 procs for 980 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 = -376.96000551 -377.032994484 -377.032994484 Force two-norm initial, final = 2.23927 6.80564e-12 Force max component initial, final = 2.03765 2.23847e-12 Final line search alpha, max atom move = 1 2.23847e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0354 | 1.0354 | 1.0354 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026187 | 0.026187 | 0.026187 | 0.0 | 2.29 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.10 Other | | 0.08171 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 153.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242104 -377.25989 -377.25989 -180.27396 1664.0957 -44.200672 -2160.7169 -377.25989 0 1242200 -377.35859 -377.35859 36.37287 2.845121 30.501219 75.772271 -377.35859 0 1242300 -377.35996 -377.35996 5.6311931 -0.85495094 11.501829 6.2467009 -377.35996 0 1242400 -377.35998 -377.35998 -1.8652472 0.23637166 -3.0313886 -2.8007248 -377.35998 0 1242500 -377.35999 -377.35999 0.20596242 0.66284662 -0.004240628 -0.040718715 -377.35999 0 1242600 -377.35999 -377.35999 -0.0076249274 0.13280217 -0.17501175 0.019334798 -377.35999 0 1242700 -377.35999 -377.35999 0.0096001035 0.03382772 0.0056155713 -0.010642981 -377.35999 0 1242800 -377.35999 -377.35999 0.0073640407 0.0059113997 0.015129803 0.0010509198 -377.35999 0 1242900 -377.35999 -377.35999 1.6758148e-06 1.0789073e-07 2.6920275e-06 2.2275261e-06 -377.35999 0 1243000 -377.35999 -377.35999 -3.8064326e-09 -8.4178302e-09 -3.0235079e-09 2.2040265e-11 -377.35999 0 1243033 -377.35999 -377.35999 2.8210943e-09 -1.6264295e-09 1.1629233e-08 -1.5395212e-09 -377.35999 0 Loop time of 1.14319 on 1 procs for 929 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 = -377.259889237 -377.359986559 -377.359986559 Force two-norm initial, final = 3.62585 1.53021e-11 Force max component initial, final = 2.76904 1.48648e-11 Final line search alpha, max atom move = 1 1.48648e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 88.51 Neigh | 0.030523 | 0.030523 | 0.030523 | 0.0 | 2.67 Comm | 0.022572 | 0.022572 | 0.022572 | 0.0 | 1.97 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.10 Other | | 0.07699 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18008 ave 18008 max 18008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18008 Ave neighs/atom = 155.241 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243033 -377.48679 -377.48679 -45.102483 2461.6358 38.750504 -2635.6937 -377.48679 0 1243100 -377.64926 -377.64926 28.237971 -75.797977 63.352577 97.159314 -377.64926 0 1243200 -377.6524 -377.6524 11.070598 14.511914 27.195501 -8.4956224 -377.6524 0 1243300 -377.6525 -377.6525 2.2249375 0.86603278 2.7802151 3.0285647 -377.6525 0 1243400 -377.6525 -377.6525 0.19019879 1.2702767 -1.8177237 1.1180434 -377.6525 0 1243500 -377.6525 -377.6525 -0.023470081 0.030827902 -0.062767598 -0.038470545 -377.6525 0 1243600 -377.6525 -377.6525 -0.017256901 -0.030281354 -0.019976146 -0.0015132015 -377.6525 0 1243700 -377.6525 -377.6525 -0.0041453516 0.0059399711 -0.014654547 -0.0037214787 -377.6525 0 1243800 -377.6525 -377.6525 -9.5717838e-05 0.00031683255 -0.0001398689 -0.00046411717 -377.6525 0 1243900 -377.6525 -377.6525 -8.4829572e-06 -2.0085905e-05 6.6972021e-06 -1.2060168e-05 -377.6525 0 1244000 -377.6525 -377.6525 -5.9635597e-07 -4.0196852e-07 -8.9326049e-07 -4.9383891e-07 -377.6525 0 1244019 -377.6525 -377.6525 2.2698546e-08 7.9601482e-08 -6.5300969e-08 5.3795126e-08 -377.6525 0 Loop time of 1.19481 on 1 procs for 986 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 = -377.486794866 -377.652504816 -377.652504816 Force two-norm initial, final = 4.74422 1.55535e-10 Force max component initial, final = 3.37227 1.01351e-10 Final line search alpha, max atom move = 1 1.01351e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0547 | 1.0547 | 1.0547 | 0.0 | 88.27 Neigh | 0.035491 | 0.035491 | 0.035491 | 0.0 | 2.97 Comm | 0.024066 | 0.024066 | 0.024066 | 0.0 | 2.01 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.10 Other | | 0.07917 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 66 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244019 -377.59722 -377.59722 353.00593 2704.4533 104.79351 -1750.229 -377.59722 0 1244100 -377.82233 -377.82233 15.102028 4.0812336 38.97743 2.2474216 -377.82233 0 1244200 -377.825 -377.825 15.834703 37.067183 -4.1268972 14.563823 -377.825 0 1244300 -377.82512 -377.82512 -0.26046192 -1.2446343 0.42206804 0.041180478 -377.82512 0 1244400 -377.82513 -377.82513 0.013265763 0.1190729 -0.15356914 0.074293534 -377.82513 0 1244500 -377.82513 -377.82513 3.9420305e-05 2.6689763e-05 0.0010318447 -0.00094027351 -377.82513 0 1244541 -377.82513 -377.82513 -0.00013750573 -0.00034006255 0.0009025097 -0.00097496434 -377.82513 0 Loop time of 0.598044 on 1 procs for 522 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 = -377.597223401 -377.825125116 -377.825125116 Force two-norm initial, final = 4.31117 1.79943e-06 Force max component initial, final = 3.45783 1.25006e-06 Final line search alpha, max atom move = 1 1.25006e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54559 | 0.54559 | 0.54559 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011037 | 0.011037 | 0.011037 | 0.0 | 1.85 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.11 Other | | 0.04066 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2692 ave 2692 max 2692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17926 ave 17926 max 17926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17926 Ave neighs/atom = 154.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244541 -377.62026 -377.62026 995.31768 2780.7673 597.37378 -392.18801 -377.62026 0 1244600 -377.829 -377.829 65.855242 122.4417 55.459696 19.664327 -377.829 0 1244700 -377.83217 -377.83217 33.169694 -20.878442 98.077064 22.310461 -377.83217 0 1244800 -377.83262 -377.83262 3.178098 3.043242 2.828353 3.6626991 -377.83262 0 1244900 -377.83263 -377.83263 -0.04253383 0.090462474 -0.032128415 -0.18593555 -377.83263 0 1245000 -377.83263 -377.83263 0.0012182614 0.0011341578 0.0015044255 0.0010162008 -377.83263 0 1245079 -377.83263 -377.83263 -1.8827568e-06 -2.9679313e-06 2.9412647e-07 -2.9744657e-06 -377.83263 0 Loop time of 0.636699 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.620259674 -377.832630514 -377.832630514 Force two-norm initial, final = 3.92576 6.16754e-09 Force max component initial, final = 3.55951 3.81459e-09 Final line search alpha, max atom move = 1 3.81459e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57738 | 0.57738 | 0.57738 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014042 | 0.014042 | 0.014042 | 0.0 | 2.21 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.10 Other | | 0.04456 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 154.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245079 -377.31203 -377.31203 1605.2229 2319.5962 1520.3503 975.72219 -377.31203 0 1245100 -377.54824 -377.54824 -197.83442 86.338426 -393.39737 -286.44431 -377.54824 0 1245200 -377.55568 -377.55568 10.228282 18.030585 -0.2665792 12.920839 -377.55568 0 1245300 -377.55593 -377.55593 -1.4193465 -0.39049509 -2.5444459 -1.3230986 -377.55593 0 1245400 -377.55594 -377.55594 -0.7834928 0.23442979 -1.0515732 -1.533335 -377.55594 0 1245500 -377.55594 -377.55594 0.20854037 0.50013734 -0.56132209 0.68680585 -377.55594 0 1245600 -377.55594 -377.55594 0.059326029 0.089145756 0.094487666 -0.0056553333 -377.55594 0 1245700 -377.55594 -377.55594 0.0087544504 0.0016453667 0.012579488 0.012038496 -377.55594 0 1245800 -377.55594 -377.55594 -8.8176965e-05 -0.00022995687 1.3385023e-05 -4.7959051e-05 -377.55594 0 1245900 -377.55594 -377.55594 7.5614153e-08 6.5321398e-07 4.0627313e-07 -8.3264466e-07 -377.55594 0 1245937 -377.55594 -377.55594 2.6655505e-09 9.0815432e-09 -3.3712667e-09 2.286375e-09 -377.55594 0 Loop time of 1.02647 on 1 procs for 858 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 = -377.312026896 -377.555938874 -377.555938874 Force two-norm initial, final = 4.10549 1.7688e-11 Force max component initial, final = 2.97617 1.16544e-11 Final line search alpha, max atom move = 1 1.16544e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93457 | 0.93457 | 0.93457 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019547 | 0.019547 | 0.019547 | 0.0 | 1.90 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.10 Other | | 0.07116 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17874 ave 17874 max 17874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17874 Ave neighs/atom = 154.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245937 -376.7205 -376.7205 2191.771 1692.5859 2156.5924 2726.1346 -376.7205 0 1246000 -377.06296 -377.06296 -119.14334 -27.494002 2.2509752 -332.18699 -377.06296 0 1246100 -377.07982 -377.07982 -48.523907 -89.673938 -20.486034 -35.411749 -377.07982 0 1246200 -377.08042 -377.08042 -1.5694056 -4.7774709 2.8590292 -2.789775 -377.08042 0 1246300 -377.08048 -377.08048 -1.144996 -1.0432538 3.2995863 -5.6913204 -377.08048 0 1246400 -377.08048 -377.08048 -0.21562904 -0.24678801 0.011109499 -0.4112086 -377.08048 0 1246500 -377.08048 -377.08048 -0.12209455 -0.23475372 -0.057269593 -0.074260346 -377.08048 0 1246600 -377.08048 -377.08048 -0.090760708 -0.14252636 -0.065469759 -0.064286009 -377.08048 0 1246700 -377.08048 -377.08048 -0.011905711 -0.021162578 -0.013258913 -0.0012956441 -377.08048 0 1246800 -377.08048 -377.08048 -2.3463536e-05 -1.9053282e-05 -2.7798077e-05 -2.3539251e-05 -377.08048 0 1246900 -377.08048 -377.08048 1.1688129e-08 7.0179842e-09 2.0727131e-08 7.3192726e-09 -377.08048 0 1246996 -377.08048 -377.08048 -4.9211334e-08 -4.4519087e-08 -6.6348848e-08 -3.6766068e-08 -377.08048 0 Loop time of 1.23378 on 1 procs for 1059 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 = -376.720502417 -377.080480005 -377.080480005 Force two-norm initial, final = 5.39347 1.13222e-10 Force max component initial, final = 3.50188 8.53115e-11 Final line search alpha, max atom move = 1 8.53115e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.123 | 1.123 | 1.123 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023684 | 0.023684 | 0.023684 | 0.0 | 1.92 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.10 Other | | 0.08559 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17882 ave 17882 max 17882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17882 Ave neighs/atom = 154.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246996 -376.28771 -376.28771 2449.7776 1063.688 2009.5161 4276.1286 -376.28771 0 1247000 -376.40853 -376.40853 -1957.175 1537.2299 -6802.4411 -606.31372 -376.40853 0 1247100 -376.69942 -376.69942 -40.497754 -130.85542 4.7187217 4.6434378 -376.69942 0 1247200 -376.70615 -376.70615 -8.4060427 -63.111815 9.8460948 28.047593 -376.70615 0 1247300 -376.70643 -376.70643 -1.0486477 -1.7139248 -2.3933992 0.96138095 -376.70643 0 1247400 -376.70644 -376.70644 -0.51981577 -0.62755022 -0.57559735 -0.35629975 -376.70644 0 1247500 -376.70644 -376.70644 -0.0072268996 -0.025076254 -0.0053589763 0.0087545314 -376.70644 0 1247600 -376.70644 -376.70644 -0.00016059147 0.00076121795 -0.00067764734 -0.00056534502 -376.70644 0 1247700 -376.70644 -376.70644 -7.5298704e-07 1.4829651e-05 1.0187943e-05 -2.7276555e-05 -376.70644 0 1247800 -376.70644 -376.70644 -6.3060818e-09 -2.1054145e-08 1.8556364e-08 -1.6420464e-08 -376.70644 0 1247856 -376.70644 -376.70644 -4.8927287e-09 -2.7479098e-09 -1.6230245e-09 -1.0307252e-08 -376.70644 0 Loop time of 1.00045 on 1 procs for 860 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 = -376.287709929 -376.706442858 -376.706442858 Force two-norm initial, final = 6.65116 1.65537e-11 Force max component initial, final = 5.49424 1.32343e-11 Final line search alpha, max atom move = 1 1.32343e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90825 | 0.90825 | 0.90825 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018935 | 0.018935 | 0.018935 | 0.0 | 1.89 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.10 Other | | 0.07206 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17866 ave 17866 max 17866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17866 Ave neighs/atom = 154.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247856 -376.21659 -376.21659 1630.6443 -263.93514 1203.6081 3952.26 -376.21659 0 1247900 -376.52237 -376.52237 340.74908 612.58224 724.13702 -314.472 -376.52237 0 1248000 -376.54078 -376.54078 -50.230015 64.559531 -168.4715 -46.778074 -376.54078 0 1248100 -376.54182 -376.54182 2.2354812 3.0691936 2.6928884 0.94436175 -376.54182 0 1248200 -376.54183 -376.54183 0.16436621 0.58150958 0.26046402 -0.34887497 -376.54183 0 1248300 -376.54183 -376.54183 0.17379367 0.13992052 0.14454541 0.23691507 -376.54183 0 1248400 -376.54183 -376.54183 0.017835677 0.011417334 0.025028865 0.017060834 -376.54183 0 1248500 -376.54183 -376.54183 0.0019764667 -0.0049617213 0.002302358 0.0085887633 -376.54183 0 1248568 -376.54183 -376.54183 -0.0062033737 -0.0052119458 -0.0064747123 -0.0069234629 -376.54183 0 Loop time of 0.873792 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 = energy tolerance Energy initial, next-to-last, final = -376.216585773 -376.541832861 -376.541832861 Force two-norm initial, final = 5.76317 1.48581e-05 Force max component initial, final = 5.08986 8.8869e-06 Final line search alpha, max atom move = 1 8.8869e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76362 | 0.76362 | 0.76362 | 0.0 | 87.39 Neigh | 0.033399 | 0.033399 | 0.033399 | 0.0 | 3.82 Comm | 0.017538 | 0.017538 | 0.017538 | 0.0 | 2.01 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.10 Other | | 0.05827 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2690 ave 2690 max 2690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248568 -376.28513 -376.28513 1048.0393 -433.07143 262.56214 3314.6272 -376.28513 0 1248600 -376.4595 -376.4595 -2.350436 -197.66669 34.814296 155.80108 -376.4595 0 1248700 -376.47526 -376.47526 -5.1108309 5.1811681 -28.929817 8.4161563 -376.47526 0 1248800 -376.4762 -376.4762 -5.1728396 26.192103 -31.018881 -10.691741 -376.4762 0 1248900 -376.47627 -376.47627 1.8369263 -5.2102048 6.6580536 4.0629301 -376.47627 0 1249000 -376.47629 -376.47629 -0.53805172 -0.65973585 -0.088582659 -0.86583666 -376.47629 0 1249100 -376.47629 -376.47629 0.054931814 -0.058948207 0.27317984 -0.049436195 -376.47629 0 1249200 -376.47629 -376.47629 -0.040314427 -0.075974019 -0.0054887719 -0.039480489 -376.47629 0 1249300 -376.47629 -376.47629 3.9062455e-05 -4.7074987e-05 3.8767691e-05 0.00012549466 -376.47629 0 1249342 -376.47629 -376.47629 5.1874202e-08 8.8935762e-07 -2.3710385e-07 -4.9663117e-07 -376.47629 0 Loop time of 0.898984 on 1 procs for 774 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 = -376.285125405 -376.476290983 -376.476290983 Force two-norm initial, final = 4.65764 9.58881e-09 Force max component initial, final = 4.27908 3.21817e-09 Final line search alpha, max atom move = 1 3.21817e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80426 | 0.80426 | 0.80426 | 0.0 | 89.46 Neigh | 0.010807 | 0.010807 | 0.010807 | 0.0 | 1.20 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 2.00 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.10 Other | | 0.0649 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2703 ave 2703 max 2703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17702 ave 17702 max 17702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17702 Ave neighs/atom = 152.603 Neighbor list builds = 21 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249342 -376.29589 -376.29589 231.76747 -1010.2733 -297.66548 2003.2412 -376.29589 0 1249400 -376.3892 -376.3892 -16.405965 13.684465 -48.015111 -14.887248 -376.3892 0 1249500 -376.38999 -376.38999 -11.838923 -3.9479923 -16.731399 -14.837376 -376.38999 0 1249600 -376.39 -376.39 0.17170668 1.5805665 -0.45700164 -0.60844484 -376.39 0 1249700 -376.39 -376.39 -0.025110041 0.03255572 -0.077938823 -0.029947021 -376.39 0 1249800 -376.39 -376.39 -0.0037985866 -0.0032889325 -0.0034499914 -0.004656836 -376.39 0 1249900 -376.39 -376.39 -1.149981e-05 -2.7595951e-05 1.234078e-05 -1.9244258e-05 -376.39 0 1249998 -376.39 -376.39 -5.1401245e-07 -1.1498763e-07 -3.2730864e-07 -1.0997411e-06 -376.39 0 Loop time of 0.793759 on 1 procs for 656 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 = -376.295885062 -376.390001009 -376.390001009 Force two-norm initial, final = 3.1738 1.14045e-08 Force max component initial, final = 2.59182 2.41648e-09 Final line search alpha, max atom move = 1 2.41648e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72283 | 0.72283 | 0.72283 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015685 | 0.015685 | 0.015685 | 0.0 | 1.98 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.10 Other | | 0.05434 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249998 -376.18035 -376.18035 -157.4306 -1157.0433 -403.84569 1088.5972 -376.18035 0 1250000 -376.18569 -376.18569 -325.21648 -213.44307 -172.53204 -589.67433 -376.18569 0 1250100 -376.24604 -376.24604 11.038538 -5.2260753 43.39707 -5.0553817 -376.24604 0 1250200 -376.24631 -376.24631 -2.26956 -1.1182331 -6.2406803 0.55023347 -376.24631 0 1250300 -376.24633 -376.24633 1.2241322 2.3101889 0.078934877 1.2832728 -376.24633 0 1250400 -376.24633 -376.24633 -0.6215799 -0.33903283 -0.58611646 -0.93959041 -376.24633 0 1250500 -376.24633 -376.24633 -0.0017768016 -0.0030315744 0.0046088038 -0.0069076341 -376.24633 0 1250538 -376.24633 -376.24633 -0.00072110212 -0.00050076346 -0.0014714116 -0.00019113135 -376.24633 0 Loop time of 0.634387 on 1 procs for 540 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 = -376.180351506 -376.246329537 -376.246329537 Force two-norm initial, final = 2.30202 2.25128e-06 Force max component initial, final = 1.49745 1.90309e-06 Final line search alpha, max atom move = 1 1.90309e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57776 | 0.57776 | 0.57776 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011915 | 0.011915 | 0.011915 | 0.0 | 1.88 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.10 Other | | 0.04398 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2660 ave 2660 max 2660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17630 ave 17630 max 17630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17630 Ave neighs/atom = 151.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250538 -375.9909 -375.9909 -85.457668 -639.49517 -139.53079 522.65295 -375.9909 0 1250600 -376.06309 -376.06309 28.936407 186.04128 -102.25163 3.019572 -376.06309 0 1250700 -376.07167 -376.07167 -52.219227 -56.261074 -57.357183 -43.039424 -376.07167 0 1250800 -376.07213 -376.07213 1.5689004 11.672932 -4.6706144 -2.2956167 -376.07213 0 1250900 -376.07228 -376.07228 -0.014930755 -0.44386871 -0.17158368 0.57066013 -376.07228 0 1251000 -376.07228 -376.07228 -0.22933512 -0.13139003 -0.3580955 -0.19851983 -376.07228 0 1251100 -376.07228 -376.07228 -0.056795063 -0.16165431 -0.017170191 0.0084393129 -376.07228 0 1251200 -376.07228 -376.07228 -0.039033583 -0.045975462 -0.04179201 -0.029333276 -376.07228 0 1251300 -376.07228 -376.07228 0.009190287 0.004826463 0.010464231 0.012280167 -376.07228 0 1251400 -376.07228 -376.07228 5.0383323e-05 1.4274131e-05 7.4174219e-05 6.2701619e-05 -376.07228 0 1251500 -376.07228 -376.07228 1.8983928e-07 2.122616e-06 -8.5663724e-07 -6.9646092e-07 -376.07228 0 1251600 -376.07228 -376.07228 -2.1374194e-07 -1.8180935e-07 -1.5785403e-07 -3.0156245e-07 -376.07228 0 1251680 -376.07228 -376.07228 -1.5610696e-09 -3.8284991e-09 -3.525965e-09 2.6712552e-09 -376.07228 0 Loop time of 1.3645 on 1 procs for 1142 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 = -375.990898904 -376.072284649 -376.072284649 Force two-norm initial, final = 1.27308 7.81598e-12 Force max component initial, final = 0.827085 4.9586e-12 Final line search alpha, max atom move = 1 4.9586e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2119 | 1.2119 | 1.2119 | 0.0 | 88.82 Neigh | 0.02848 | 0.02848 | 0.02848 | 0.0 | 2.09 Comm | 0.027119 | 0.027119 | 0.027119 | 0.0 | 1.99 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.10 Other | | 0.09537 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17482 ave 17482 max 17482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17482 Ave neighs/atom = 150.707 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251680 -375.84621 -375.84621 -153.8937 110.86279 189.23361 -761.77749 -375.84621 0 1251700 -375.93426 -375.93426 16.119476 631.21664 -97.332727 -485.52548 -375.93426 0 1251800 -376.03406 -376.03406 37.445605 36.100906 35.66354 40.572368 -376.03406 0 1251900 -376.03537 -376.03537 -15.035189 -30.044591 11.273841 -26.334816 -376.03537 0 1252000 -376.03539 -376.03539 -0.75786153 -0.41470795 -0.44548193 -1.4133947 -376.03539 0 1252100 -376.03539 -376.03539 0.0095531169 -0.00077493099 0.024173091 0.0052611903 -376.03539 0 1252121 -376.03539 -376.03539 -0.00064194568 0.012503793 -0.011587994 -0.0028416362 -376.03539 0 Loop time of 0.532821 on 1 procs for 441 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 = -375.84621047 -376.035391415 -376.035391415 Force two-norm initial, final = 1.24818 3.62379e-05 Force max component initial, final = 0.985477 1.61735e-05 Final line search alpha, max atom move = 1 1.61735e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46221 | 0.46221 | 0.46221 | 0.0 | 86.75 Neigh | 0.022784 | 0.022784 | 0.022784 | 0.0 | 4.28 Comm | 0.011099 | 0.011099 | 0.011099 | 0.0 | 2.08 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.09 Other | | 0.03612 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17418 ave 17418 max 17418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17418 Ave neighs/atom = 150.155 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252121 -376.08764 -376.08764 -150.96085 569.43082 141.59394 -1163.9073 -376.08764 0 1252200 -376.17954 -376.17954 -15.221851 -46.629871 26.467918 -25.5036 -376.17954 0 1252300 -376.18011 -376.18011 6.4720034 -4.4368848 2.6235968 21.229298 -376.18011 0 1252400 -376.18012 -376.18012 -0.33388519 -0.43083884 -1.1215439 0.55072719 -376.18012 0 1252500 -376.18012 -376.18012 -0.12163335 -0.84843279 0.29379549 0.18973725 -376.18012 0 1252600 -376.18012 -376.18012 0.036297092 0.01952024 0.045483678 0.043887359 -376.18012 0 1252700 -376.18012 -376.18012 0.013572862 0.021431077 -0.0046568482 0.023944358 -376.18012 0 1252800 -376.18012 -376.18012 -0.00079254498 -0.00081641506 -0.0020973437 0.00053612386 -376.18012 0 1252900 -376.18012 -376.18012 1.3364721e-05 6.6930215e-06 1.3231393e-05 2.0169748e-05 -376.18012 0 1253000 -376.18012 -376.18012 7.3523802e-09 5.3721804e-08 1.8466785e-08 -5.0131449e-08 -376.18012 0 1253050 -376.18012 -376.18012 5.9069346e-09 3.3438998e-09 6.541675e-09 7.835229e-09 -376.18012 0 Loop time of 1.08595 on 1 procs for 929 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 = -376.087644737 -376.180123349 -376.180123349 Force two-norm initial, final = 1.89858 1.4646e-11 Force max component initial, final = 1.50567 1.01563e-11 Final line search alpha, max atom move = 1 1.01563e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98736 | 0.98736 | 0.98736 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021846 | 0.021846 | 0.021846 | 0.0 | 2.01 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.10 Other | | 0.07549 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17700 ave 17700 max 17700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17700 Ave neighs/atom = 152.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253050 -376.25045 -376.25045 -94.217011 1252.6811 231.89342 -1767.2255 -376.25045 0 1253100 -376.34041 -376.34041 48.218249 3.0918288 60.684503 80.878416 -376.34041 0 1253200 -376.34475 -376.34475 -0.72036548 9.8723162 -13.880391 1.8469779 -376.34475 0 1253300 -376.34501 -376.34501 4.8711548 9.5940355 8.4882096 -3.4687806 -376.34501 0 1253400 -376.34503 -376.34503 0.48460584 -0.64088849 1.74963 0.345076 -376.34503 0 1253500 -376.34503 -376.34503 0.022802813 0.01817142 0.0276768 0.022560218 -376.34503 0 1253600 -376.34503 -376.34503 1.5689568e-06 -7.4492878e-06 -1.4722566e-06 1.3628415e-05 -376.34503 0 1253700 -376.34503 -376.34503 2.2503e-07 6.5670515e-07 -2.8882426e-07 3.072091e-07 -376.34503 0 1253730 -376.34503 -376.34503 -1.8909612e-08 -2.004777e-08 -1.1260271e-07 7.5921644e-08 -376.34503 0 Loop time of 0.806391 on 1 procs for 680 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 = -376.250446407 -376.345030092 -376.345030092 Force two-norm initial, final = 3.00094 1.82571e-10 Force max component initial, final = 2.28443 1.453e-10 Final line search alpha, max atom move = 1 1.453e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73151 | 0.73151 | 0.73151 | 0.0 | 90.71 Neigh | 0.0035179 | 0.0035179 | 0.0035179 | 0.0 | 0.44 Comm | 0.015377 | 0.015377 | 0.015377 | 0.0 | 1.91 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.11 Other | | 0.05498 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17778 ave 17778 max 17778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17778 Ave neighs/atom = 153.259 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253730 -376.33 -376.33 -23.467883 1324.2521 319.34314 -1713.9988 -376.33 0 1253800 -376.47561 -376.47561 -70.342409 146.12278 -195.32907 -161.82094 -376.47561 0 1253900 -376.4968 -376.4968 12.00787 9.5688207 -6.8913272 33.346116 -376.4968 0 1254000 -376.49776 -376.49776 25.853618 103.88376 21.1954 -47.518307 -376.49776 0 1254100 -376.49788 -376.49788 3.0247034 5.2589621 1.3202023 2.4949458 -376.49788 0 1254200 -376.49789 -376.49789 1.4499234 1.0024262 2.1961781 1.1511658 -376.49789 0 1254300 -376.49789 -376.49789 0.34372465 0.40523901 0.2977014 0.32823354 -376.49789 0 1254400 -376.49789 -376.49789 0.20828963 0.51075602 -0.063719474 0.17783233 -376.49789 0 1254500 -376.49789 -376.49789 -0.16719097 -0.16803408 -0.78866014 0.45512131 -376.49789 0 1254600 -376.49789 -376.49789 -0.0010532816 -0.00080522781 -0.0016744419 -0.00068017499 -376.49789 0 1254700 -376.49789 -376.49789 9.5030084e-06 9.224111e-06 5.0839631e-06 1.4200951e-05 -376.49789 0 1254800 -376.49789 -376.49789 1.9024153e-08 -2.7545774e-08 2.5216636e-07 -1.6754813e-07 -376.49789 0 1254900 -376.49789 -376.49789 2.3796472e-09 -2.7703937e-09 9.9150251e-09 -5.6898551e-12 -376.49789 0 1255000 -376.49789 -376.49789 2.5293633e-09 3.8425272e-09 -9.3115341e-10 4.676716e-09 -376.49789 0 1255040 -376.49789 -376.49789 -5.9356989e-09 -3.7409127e-09 -8.9727291e-09 -5.0934548e-09 -376.49789 0 Loop time of 1.58732 on 1 procs for 1310 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 = -376.329997376 -376.497889996 -376.497889996 Force two-norm initial, final = 3.08956 1.42063e-11 Force max component initial, final = 2.21294 1.15496e-11 Final line search alpha, max atom move = 1 1.15496e-11 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4034 | 1.4034 | 1.4034 | 0.0 | 88.41 Neigh | 0.043892 | 0.043892 | 0.043892 | 0.0 | 2.77 Comm | 0.032511 | 0.032511 | 0.032511 | 0.0 | 2.05 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.10 Other | | 0.1057 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17442 ave 17442 max 17442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17442 Ave neighs/atom = 150.362 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255040 -376.49305 -376.49305 -539.18698 201.96667 267.61711 -2087.1447 -376.49305 0 1255100 -376.66002 -376.66002 135.39482 71.43569 264.3422 70.406567 -376.66002 0 1255200 -376.66109 -376.66109 3.8244689 4.343842 4.087398 3.0421667 -376.66109 0 1255300 -376.66114 -376.66114 -1.845055 -3.7875769 -2.4565702 0.70898207 -376.66114 0 1255400 -376.66114 -376.66114 -0.023895836 -0.27931878 0.43757326 -0.22994199 -376.66114 0 1255456 -376.66114 -376.66114 0.010544848 0.021836612 -0.022417953 0.032215886 -376.66114 0 Loop time of 0.481743 on 1 procs for 416 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 = -376.493047523 -376.661138805 -376.661138805 Force two-norm initial, final = 3.0754 5.81139e-05 Force max component initial, final = 2.68785 4.1514e-05 Final line search alpha, max atom move = 1 4.1514e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43844 | 0.43844 | 0.43844 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092471 | 0.0092471 | 0.0092471 | 0.0 | 1.92 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.10 Other | | 0.0335 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255456 -376.59994 -376.59994 359.04241 1148.6453 683.01687 -754.53491 -376.59994 0 1255500 -376.80584 -376.80584 52.259283 67.253897 -46.476906 136.00086 -376.80584 0 1255600 -376.81035 -376.81035 24.606291 10.732657 31.919813 31.166403 -376.81035 0 1255700 -376.8106 -376.8106 14.249761 5.5533553 20.64003 16.555899 -376.8106 0 1255800 -376.81066 -376.81066 0.46086376 0.43741695 0.2850551 0.66011924 -376.81066 0 1255900 -376.81066 -376.81066 0.025244912 -0.22856315 0.51632509 -0.21202721 -376.81066 0 1256000 -376.81066 -376.81066 0.052124315 0.047512878 0.067260568 0.0415995 -376.81066 0 1256100 -376.81066 -376.81066 0.0027821796 0.0014611775 -0.0084569877 0.015342349 -376.81066 0 1256200 -376.81066 -376.81066 -0.0034982349 -0.0022875106 -0.004421601 -0.0037855933 -376.81066 0 1256300 -376.81066 -376.81066 3.5615915e-08 -6.9398959e-07 4.4769943e-07 3.531379e-07 -376.81066 0 1256400 -376.81066 -376.81066 1.0762106e-09 -1.0435511e-09 3.4032804e-08 -2.9760621e-08 -376.81066 0 1256442 -376.81066 -376.81066 1.1924064e-08 2.1713137e-08 8.9995497e-09 5.0595058e-09 -376.81066 0 Loop time of 1.13961 on 1 procs for 986 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 = -376.599939261 -376.810656169 -376.810656169 Force two-norm initial, final = 2.53604 3.15097e-11 Force max component initial, final = 1.47721 2.79594e-11 Final line search alpha, max atom move = 1 2.79594e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0338 | 1.0338 | 1.0338 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02369 | 0.02369 | 0.02369 | 0.0 | 2.08 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.10 Other | | 0.0808 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 152.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256442 -376.74917 -376.74917 478.48037 645.74644 659.8752 129.81946 -376.74917 0 1256500 -376.96057 -376.96057 -49.29887 -112.48251 -17.961673 -17.452429 -376.96057 0 1256600 -376.96196 -376.96196 0.67495842 -1.2640124 5.8157445 -2.5268569 -376.96196 0 1256700 -376.96207 -376.96207 0.017333708 -0.19147382 -0.26480937 0.50828431 -376.96207 0 1256800 -376.96207 -376.96207 -0.00037918451 -0.045338124 -0.0058593078 0.050059878 -376.96207 0 1256900 -376.96207 -376.96207 6.8371444e-07 6.0619545e-06 -2.2714215e-05 1.8703404e-05 -376.96207 0 1256948 -376.96207 -376.96207 -1.3743487e-06 -1.2325142e-06 -1.5506078e-06 -1.3399242e-06 -376.96207 0 Loop time of 0.610614 on 1 procs for 506 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 = -376.749168566 -376.962067346 -376.962067346 Force two-norm initial, final = 2.09137 3.42538e-09 Force max component initial, final = 0.84904 1.99517e-09 Final line search alpha, max atom move = 1 1.99517e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55191 | 0.55191 | 0.55191 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011943 | 0.011943 | 0.011943 | 0.0 | 1.96 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.10 Other | | 0.04602 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256948 -376.87021 -376.87021 89.144779 -784.48446 379.32207 672.59674 -376.87021 0 1257000 -377.05728 -377.05728 -64.178745 -73.353663 3.1631446 -122.34572 -377.05728 0 1257100 -377.05867 -377.05867 -4.8447827 24.077769 -24.692865 -13.919252 -377.05867 0 1257200 -377.05877 -377.05877 2.756241 2.1318943 -0.95192595 7.0887546 -377.05877 0 1257300 -377.05877 -377.05877 -0.020017352 0.30969126 -0.19336158 -0.17638173 -377.05877 0 1257400 -377.05877 -377.05877 0.0040600827 0.034096232 -0.013769938 -0.0081460453 -377.05877 0 1257500 -377.05877 -377.05877 0.00024456459 0.0034587637 0.0013454493 -0.0040705192 -377.05877 0 1257600 -377.05877 -377.05877 1.8094113e-06 -0.00012089535 -2.7169164e-06 0.0001290405 -377.05877 0 1257700 -377.05877 -377.05877 1.4414875e-08 7.3015474e-08 -2.7354439e-09 -2.7035405e-08 -377.05877 0 1257793 -377.05877 -377.05877 4.9449112e-09 4.8020032e-09 3.8105234e-09 6.222207e-09 -377.05877 0 Loop time of 1.01835 on 1 procs for 845 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 = -376.870214185 -377.058772537 -377.058772537 Force two-norm initial, final = 2.16793 1.26383e-11 Force max component initial, final = 1.00937 7.9816e-12 Final line search alpha, max atom move = 1 7.9816e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92789 | 0.92789 | 0.92789 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019194 | 0.019194 | 0.019194 | 0.0 | 1.88 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.10 Other | | 0.07006 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17774 ave 17774 max 17774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17774 Ave neighs/atom = 153.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257793 -376.91296 -376.91296 445.70868 -878.61208 333.66237 1882.0758 -376.91296 0 1257800 -377.02935 -377.02935 -73.124497 90.514432 -277.21275 -32.675177 -377.02935 0 1257900 -377.09232 -377.09232 3.9528956 6.1769886 23.886113 -18.204414 -377.09232 0 1258000 -377.09277 -377.09277 -3.1879448 -2.7606902 -6.8599546 0.056810512 -377.09277 0 1258100 -377.09281 -377.09281 -0.61143308 -0.39821123 1.7904548 -3.2265428 -377.09281 0 1258200 -377.09281 -377.09281 -0.0059928602 -0.016806929 -0.010646576 0.0094749248 -377.09281 0 1258300 -377.09281 -377.09281 -0.035335796 -0.062404268 -0.04738844 0.0037853212 -377.09281 0 1258400 -377.09281 -377.09281 -0.006754581 -0.0067750656 -0.0086204801 -0.0048681973 -377.09281 0 1258500 -377.09281 -377.09281 -0.00034645418 -0.00018928239 0.00053092836 -0.0013810085 -377.09281 0 1258600 -377.09281 -377.09281 1.2638186e-06 2.4058924e-06 2.4533875e-05 -2.3148312e-05 -377.09281 0 1258605 -377.09281 -377.09281 -1.6995819e-06 4.2943824e-06 4.3238702e-06 -1.3716998e-05 -377.09281 0 Loop time of 0.966242 on 1 procs for 812 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 = -376.912960461 -377.092807841 -377.092807841 Force two-norm initial, final = 3.10655 1.93847e-08 Force max component initial, final = 2.4207 1.75693e-08 Final line search alpha, max atom move = 1 1.75693e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87616 | 0.87616 | 0.87616 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01945 | 0.01945 | 0.01945 | 0.0 | 2.01 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.10 Other | | 0.06946 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17786 ave 17786 max 17786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17786 Ave neighs/atom = 153.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258605 -376.89318 -376.89318 302.95821 -1040.4559 175.24646 1774.0841 -376.89318 0 1258700 -377.02688 -377.02688 -97.278542 -57.041262 -19.081002 -215.71336 -377.02688 0 1258800 -377.02812 -377.02812 8.1135574 15.99671 -3.2526974 11.59666 -377.02812 0 1258900 -377.02813 -377.02813 -0.28737399 -0.049386069 -0.019381079 -0.79335482 -377.02813 0 1259000 -377.02813 -377.02813 0.0012655716 0.012733161 -0.0047095675 -0.0042268791 -377.02813 0 1259100 -377.02813 -377.02813 0.0024124139 0.0035602762 0.0018997947 0.0017771707 -377.02813 0 1259200 -377.02813 -377.02813 3.308136e-06 1.0232682e-05 1.7124283e-05 -1.7432558e-05 -377.02813 0 1259300 -377.02813 -377.02813 7.6325663e-09 1.6861669e-08 1.5262862e-08 -9.2268327e-09 -377.02813 0 1259400 -377.02813 -377.02813 -6.0443342e-10 -1.798706e-09 -2.4384448e-09 2.4238506e-09 -377.02813 0 1259420 -377.02813 -377.02813 -8.4223403e-09 -2.0606681e-09 -6.4247196e-09 -1.6781633e-08 -377.02813 0 Loop time of 0.931175 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.893176067 -377.028128675 -377.028128675 Force two-norm initial, final = 2.96572 2.38402e-11 Force max component initial, final = 2.28284 2.15314e-11 Final line search alpha, max atom move = 1 2.15314e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84673 | 0.84673 | 0.84673 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017971 | 0.017971 | 0.017971 | 0.0 | 1.93 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.10 Other | | 0.06539 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259420 -376.79491 -376.79491 421.45671 -942.19818 179.26384 2027.3045 -376.79491 0 1259500 -376.91644 -376.91644 -53.599517 -15.900918 -112.17075 -32.726878 -376.91644 0 1259600 -376.92191 -376.92191 0.28547498 -23.395824 5.8660968 18.386152 -376.92191 0 1259700 -376.92388 -376.92388 -10.617619 -2.3129156 -8.017025 -21.522917 -376.92388 0 1259800 -376.924 -376.924 -0.032362554 -0.32315884 -1.2380746 1.4641458 -376.924 0 1259900 -376.924 -376.924 0.04408497 0.081457009 0.032755843 0.018042057 -376.924 0 1260000 -376.924 -376.924 6.2003079e-05 0.00020596259 0.00016822509 -0.00018817845 -376.924 0 1260100 -376.924 -376.924 3.7926321e-07 5.5450997e-07 2.385708e-07 3.4470885e-07 -376.924 0 1260102 -376.924 -376.924 4.5507255e-07 4.5424014e-06 -1.5076923e-06 -1.6694915e-06 -376.924 0 Loop time of 0.792978 on 1 procs for 682 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 = -376.794909099 -376.924003459 -376.924003459 Force two-norm initial, final = 3.10693 7.14761e-09 Force max component initial, final = 2.60636 5.85416e-09 Final line search alpha, max atom move = 1 5.85416e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72073 | 0.72073 | 0.72073 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015272 | 0.015272 | 0.015272 | 0.0 | 1.93 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.10 Other | | 0.056 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 153.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260102 -376.75717 -376.75717 445.99268 -991.61661 349.62923 1979.9654 -376.75717 0 1260200 -376.85826 -376.85826 -74.725738 29.419289 -146.13147 -107.46504 -376.85826 0 1260300 -376.85953 -376.85953 -21.691222 -29.631874 -26.965423 -8.4763696 -376.85953 0 1260400 -376.8596 -376.8596 0.30061826 0.45520414 -0.35029046 0.79694109 -376.8596 0 1260500 -376.85961 -376.85961 -0.020489575 -0.068213087 -0.17716013 0.18390449 -376.85961 0 1260600 -376.85961 -376.85961 0.0013666458 0.0040740256 -0.0050098707 0.0050357825 -376.85961 0 1260700 -376.85961 -376.85961 -0.00026039915 -0.00025129407 -0.00031749028 -0.00021241312 -376.85961 0 1260800 -376.85961 -376.85961 1.2602228e-06 8.726715e-07 2.9356379e-06 -2.7640902e-08 -376.85961 0 1260900 -376.85961 -376.85961 1.4771425e-08 -4.836482e-08 4.6391557e-08 4.6287538e-08 -376.85961 0 1260968 -376.85961 -376.85961 2.9620137e-09 2.6109794e-09 3.5275318e-09 2.7475299e-09 -376.85961 0 Loop time of 1.02556 on 1 procs for 866 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 = -376.757170549 -376.859606005 -376.859606005 Force two-norm initial, final = 3.04018 7.9203e-12 Force max component initial, final = 2.54837 4.54484e-12 Final line search alpha, max atom move = 1 4.54484e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93035 | 0.93035 | 0.93035 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019647 | 0.019647 | 0.019647 | 0.0 | 1.92 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.10 Other | | 0.07435 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2704 ave 2704 max 2704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17782 ave 17782 max 17782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17782 Ave neighs/atom = 153.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260968 -376.79906 -376.79906 409.54513 -584.4324 177.27256 1635.7952 -376.79906 0 1261000 -376.85194 -376.85194 131.77114 -49.495419 7.2156144 437.59322 -376.85194 0 1261100 -376.86666 -376.86666 -4.9749776 -5.7920306 -9.1234352 -0.0094669134 -376.86666 0 1261200 -376.867 -376.867 -2.0951746 3.3084099 -9.0528167 -0.5411171 -376.867 0 1261300 -376.86702 -376.86702 1.9444977 2.4787913 1.575427 1.7792748 -376.86702 0 1261400 -376.86702 -376.86702 0.23040601 0.23968436 0.2341242 0.21740946 -376.86702 0 1261467 -376.86702 -376.86702 0.0010466438 -0.00026922504 0.0092094162 -0.0058002597 -376.86702 0 Loop time of 0.587624 on 1 procs for 499 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 = -376.799057761 -376.867019694 -376.867019694 Force two-norm initial, final = 2.38934 1.52906e-05 Force max component initial, final = 2.10777 1.18661e-05 Final line search alpha, max atom move = 1 1.18661e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5315 | 0.5315 | 0.5315 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011202 | 0.011202 | 0.011202 | 0.0 | 1.91 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.10 Other | | 0.04422 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261467 -376.90079 -376.90079 614.7919 270.45797 55.67705 1518.2407 -376.90079 0 1261500 -376.93829 -376.93829 -79.759205 -29.287613 -7.1543177 -202.83568 -376.93829 0 1261600 -376.94228 -376.94228 -5.5443628 0.85617884 -25.474857 7.9855902 -376.94228 0 1261700 -376.94256 -376.94256 3.3752747 2.7117636 3.9764199 3.4376407 -376.94256 0 1261800 -376.94257 -376.94257 -1.4641507 -0.48362673 -1.387433 -2.5213922 -376.94257 0 1261900 -376.94257 -376.94257 -0.081646192 -0.0052786866 -0.078553625 -0.16110626 -376.94257 0 1262000 -376.94257 -376.94257 0.005041269 -0.010678752 0.018884924 0.0069176361 -376.94257 0 1262100 -376.94257 -376.94257 -0.0015370183 -0.0093526154 -0.0054024835 0.010144044 -376.94257 0 1262200 -376.94257 -376.94257 -1.762443e-05 -7.4953288e-05 1.6622766e-05 5.4572327e-06 -376.94257 0 1262300 -376.94257 -376.94257 -1.3370268e-08 1.8184573e-07 3.6353355e-08 -2.5830988e-07 -376.94257 0 1262306 -376.94257 -376.94257 9.0809018e-09 1.0787112e-07 1.294947e-09 -8.1923357e-08 -376.94257 0 Loop time of 1.00012 on 1 procs for 839 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 = -376.900787913 -376.942565861 -376.942565861 Force two-norm initial, final = 2.11804 2.03988e-10 Force max component initial, final = 1.95626 1.39157e-10 Final line search alpha, max atom move = 1 1.39157e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89847 | 0.89847 | 0.89847 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019848 | 0.019848 | 0.019848 | 0.0 | 1.98 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.11 Other | | 0.08058 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17666 ave 17666 max 17666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17666 Ave neighs/atom = 152.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262306 -377.0122 -377.0122 579.05516 525.1641 78.075133 1133.9262 -377.0122 0 1262400 -377.05421 -377.05421 -24.109031 -42.77881 -14.204887 -15.343395 -377.05421 0 1262500 -377.05478 -377.05478 -2.7971375 -2.5195222 -7.7324412 1.860551 -377.05478 0 1262600 -377.05479 -377.05479 -1.8186563 -1.030772 -4.3241701 -0.10102684 -377.05479 0 1262700 -377.05479 -377.05479 -0.34201346 -0.032876826 -0.3661349 -0.62702865 -377.05479 0 1262800 -377.05479 -377.05479 -0.32135882 -0.64794116 -0.13383337 -0.18230193 -377.05479 0 1262900 -377.05479 -377.05479 -0.066757238 -0.049241004 -0.081261825 -0.069768885 -377.05479 0 1263000 -377.05479 -377.05479 -0.21751928 0.028574207 -0.38787522 -0.29325682 -377.05479 0 1263100 -377.05479 -377.05479 0.0004595874 0.00028738166 0.0012431573 -0.00015177678 -377.05479 0 1263200 -377.05479 -377.05479 6.1388491e-06 5.8029921e-06 7.4407843e-06 5.1727709e-06 -377.05479 0 1263300 -377.05479 -377.05479 -6.6609294e-10 4.0041481e-08 -1.7123081e-08 -2.4916678e-08 -377.05479 0 1263360 -377.05479 -377.05479 1.5436136e-10 -9.1390245e-10 6.148408e-09 -4.7714215e-09 -377.05479 0 Loop time of 1.26733 on 1 procs for 1054 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 = -377.01220043 -377.054787247 -377.054787247 Force two-norm initial, final = 1.76008 1.33357e-11 Force max component initial, final = 1.46249 7.94144e-12 Final line search alpha, max atom move = 1 7.94144e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.145 | 1.145 | 1.145 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027682 | 0.027682 | 0.027682 | 0.0 | 2.18 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.10 Other | | 0.09312 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2704 ave 2704 max 2704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263360 -377.05443 -377.05443 884.60819 1277.2364 77.140114 1299.4481 -377.05443 0 1263400 -377.10867 -377.10867 -37.037871 -67.771156 -66.352859 23.010403 -377.10867 0 1263500 -377.11039 -377.11039 -5.4821865 -4.3681921 -3.0063348 -9.0720326 -377.11039 0 1263600 -377.11044 -377.11044 4.3259321 6.4596858 -1.8447238 8.3628343 -377.11044 0 1263700 -377.11044 -377.11044 0.0017544232 0.0077028944 0.025828086 -0.028267711 -377.11044 0 1263800 -377.11044 -377.11044 -0.00010540026 -0.00023898004 -8.8814944e-06 -6.8339255e-05 -377.11044 0 1263802 -377.11044 -377.11044 7.7203894e-05 4.7403775e-05 0.00021620047 -3.1992569e-05 -377.11044 0 Loop time of 0.524047 on 1 procs for 442 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 = -377.054426406 -377.110444064 -377.110444064 Force two-norm initial, final = 2.45553 2.91868e-07 Force max component initial, final = 1.67827 2.79998e-07 Final line search alpha, max atom move = 1 2.79998e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47706 | 0.47706 | 0.47706 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099673 | 0.0099673 | 0.0099673 | 0.0 | 1.90 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.10 Other | | 0.03641 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263802 -376.98035 -376.98035 651.78324 1223.6179 7.4894674 724.24233 -376.98035 0 1263900 -377.05781 -377.05781 -1.8862973 -8.2574044 2.9765634 -0.378051 -377.05781 0 1264000 -377.05802 -377.05802 -0.77005735 2.8359387 -5.5686652 0.42255447 -377.05802 0 1264100 -377.05804 -377.05804 -7.8861235 -7.9905738 -10.541278 -5.1265187 -377.05804 0 1264200 -377.05804 -377.05804 -0.29861009 -0.19151433 -1.0270368 0.32272083 -377.05804 0 1264300 -377.05804 -377.05804 0.0057600962 0.030539527 -0.020744195 0.007484956 -377.05804 0 1264400 -377.05804 -377.05804 -0.0015358173 -0.0013148566 -0.002690339 -0.00060225631 -377.05804 0 1264500 -377.05804 -377.05804 -2.2098717e-06 -8.2501505e-06 8.7677214e-06 -7.147186e-06 -377.05804 0 1264596 -377.05804 -377.05804 3.1050032e-08 2.9743176e-08 2.2850186e-08 4.0556734e-08 -377.05804 0 Loop time of 0.935205 on 1 procs for 794 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 = -376.980346941 -377.058042732 -377.058042732 Force two-norm initial, final = 1.98813 1.22918e-10 Force max component initial, final = 1.5839 5.26195e-11 Final line search alpha, max atom move = 1 5.26195e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84818 | 0.84818 | 0.84818 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 1.96 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.10 Other | | 0.06762 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17654 ave 17654 max 17654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17654 Ave neighs/atom = 152.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264596 -376.79759 -376.79759 599.5531 1157.9901 89.759282 550.90992 -376.79759 0 1264600 -376.81471 -376.81471 -569.46947 -514.89621 -2530.4336 1336.9214 -376.81471 0 1264700 -376.91296 -376.91296 -76.863448 -59.112236 -91.354056 -80.124053 -376.91296 0 1264800 -376.91317 -376.91317 -7.4196416 -11.856481 -9.2028489 -1.1995945 -376.91317 0 1264900 -376.91318 -376.91318 -0.37833898 -0.94364622 1.1500554 -1.3414261 -376.91318 0 1265000 -376.91318 -376.91318 -0.043067053 -0.11504009 0.0055309431 -0.019692015 -376.91318 0 1265100 -376.91318 -376.91318 0.010433087 0.0045039024 0.016173711 0.010621649 -376.91318 0 1265200 -376.91318 -376.91318 -8.3287795e-06 -1.0127327e-05 -3.2492611e-05 1.7633599e-05 -376.91318 0 1265300 -376.91318 -376.91318 -3.2870855e-07 -3.4421251e-06 1.4308492e-06 1.0251503e-06 -376.91318 0 1265400 -376.91318 -376.91318 4.5762914e-10 -2.1130122e-09 5.7159784e-09 -2.2300787e-09 -376.91318 0 1265414 -376.91318 -376.91318 -1.0776613e-09 -9.5466473e-09 -9.086839e-09 1.5400502e-08 -376.91318 0 Loop time of 0.961793 on 1 procs for 818 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 = -376.797588044 -376.913177868 -376.913177868 Force two-norm initial, final = 1.89869 2.76407e-11 Force max component initial, final = 1.50142 2.00042e-11 Final line search alpha, max atom move = 1 2.00042e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87447 | 0.87447 | 0.87447 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018542 | 0.018542 | 0.018542 | 0.0 | 1.93 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.10 Other | | 0.06762 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17630 ave 17630 max 17630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17630 Ave neighs/atom = 151.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265414 -376.48772 -376.48772 394.13809 538.09349 96.644161 547.67661 -376.48772 0 1265500 -376.82754 -376.82754 33.235947 405.25982 395.19666 -700.74865 -376.82754 0 1265600 -377.07006 -377.07006 260.75429 182.84972 313.00702 286.40615 -377.07006 0 1265700 -377.07453 -377.07453 -30.436759 -11.28884 -69.09106 -10.930378 -377.07453 0 1265800 -377.0753 -377.0753 -14.058797 -7.661091 -17.199602 -17.315699 -377.0753 0 1265900 -377.07532 -377.07532 1.0942811 1.0777021 0.12329257 2.0818488 -377.07532 0 1266000 -377.07532 -377.07532 0.85689048 0.59911249 2.1532907 -0.18173177 -377.07532 0 1266100 -377.07532 -377.07532 0.22998057 0.10675391 0.080645625 0.50254216 -377.07532 0 1266200 -377.07532 -377.07532 -0.056717325 0.025839089 -0.026330956 -0.16966011 -377.07532 0 1266300 -377.07532 -377.07532 -0.0011822316 0.017916361 -0.019771817 -0.0016912385 -377.07532 0 1266400 -377.07532 -377.07532 -0.012431914 -0.061375957 0.020943479 0.0031367363 -377.07532 0 1266500 -377.07532 -377.07532 -0.00037029867 -0.00017260412 -0.0010167492 7.8457322e-05 -377.07532 0 1266529 -377.07532 -377.07532 3.515582e-05 -5.2601166e-05 0.00024849986 -9.0431235e-05 -377.07532 0 Loop time of 1.37729 on 1 procs for 1115 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 = -376.487718047 -377.07532074 -377.07532074 Force two-norm initial, final = 1.54031 7.55657e-07 Force max component initial, final = 0.710377 3.20924e-07 Final line search alpha, max atom move = 1 3.20924e-07 Iterations, force evaluations = 1115 2227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2069 | 1.2069 | 1.2069 | 0.0 | 87.63 Neigh | 0.035253 | 0.035253 | 0.035253 | 0.0 | 2.56 Comm | 0.029463 | 0.029463 | 0.029463 | 0.0 | 2.14 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.10 Other | | 0.1041 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17624 ave 17624 max 17624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17624 Ave neighs/atom = 151.931 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266529 -376.65283 -376.65283 712.50582 417.0334 96.124842 1624.3592 -376.65283 0 1266600 -376.86853 -376.86853 -9.2623545 -11.607397 2.6953711 -18.875038 -376.86853 0 1266700 -376.87077 -376.87077 -7.5063807 -3.4697129 -3.73851 -15.310919 -376.87077 0 1266800 -376.87086 -376.87086 6.0842443 4.2793708 9.0051701 4.9681921 -376.87086 0 1266900 -376.87086 -376.87086 -0.16923303 -0.27886328 -0.16046671 -0.068369113 -376.87086 0 1267000 -376.87086 -376.87086 -0.00039340885 -0.0013858862 0.00076206566 -0.00055640606 -376.87086 0 1267100 -376.87086 -376.87086 -3.5351582e-06 -1.6741629e-06 -3.7902098e-05 2.8970787e-05 -376.87086 0 1267200 -376.87086 -376.87086 -1.8870525e-07 -5.3328788e-07 4.6624978e-07 -4.9907764e-07 -376.87086 0 1267300 -376.87086 -376.87086 3.0456738e-08 3.8890414e-08 1.9659122e-08 3.2820678e-08 -376.87086 0 1267353 -376.87086 -376.87086 4.2102907e-09 1.5265212e-08 3.7785749e-10 -3.0121978e-09 -376.87086 0 Loop time of 0.967459 on 1 procs for 824 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 = -376.652830928 -376.870864179 -376.870864179 Force two-norm initial, final = 2.61711 2.08424e-11 Force max component initial, final = 2.09649 1.97009e-11 Final line search alpha, max atom move = 1 1.97009e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87395 | 0.87395 | 0.87395 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021226 | 0.021226 | 0.021226 | 0.0 | 2.19 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.10 Other | | 0.07107 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267353 -376.34877 -376.34877 859.97911 -431.62421 328.60644 2682.9551 -376.34877 0 1267400 -376.55701 -376.55701 148.62069 192.52238 100.98596 152.35372 -376.55701 0 1267500 -376.55913 -376.55913 4.750432 -1.8243293 7.3874775 8.6881478 -376.55913 0 1267600 -376.55915 -376.55915 -0.18408406 -0.18712899 -0.11361832 -0.25150486 -376.55915 0 1267700 -376.55915 -376.55915 0.13168572 0.1042678 0.23182329 0.058966078 -376.55915 0 1267800 -376.55915 -376.55915 0.0034406362 0.0032490053 0.003732188 0.0033407152 -376.55915 0 1267900 -376.55915 -376.55915 -3.1817709e-07 -1.1338916e-06 6.4735585e-06 -6.2941982e-06 -376.55915 0 1268000 -376.55915 -376.55915 2.134376e-07 1.5569513e-07 2.9174431e-07 1.9287335e-07 -376.55915 0 1268100 -376.55915 -376.55915 3.7960037e-09 -1.2226193e-08 2.0365753e-08 3.2484508e-09 -376.55915 0 1268120 -376.55915 -376.55915 7.5703418e-09 -6.4566115e-10 9.1646126e-09 1.4192074e-08 -376.55915 0 Loop time of 0.905871 on 1 procs for 767 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 = -376.348774395 -376.559154037 -376.559154037 Force two-norm initial, final = 3.89407 2.42522e-11 Force max component initial, final = 3.46422 1.82923e-11 Final line search alpha, max atom move = 1 1.82923e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82275 | 0.82275 | 0.82275 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017547 | 0.017547 | 0.017547 | 0.0 | 1.94 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.10 Other | | 0.06454 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17694 ave 17694 max 17694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17694 Ave neighs/atom = 152.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268120 -376.57847 -376.57847 -68.879657 -136.72986 -32.497668 -37.411443 -376.57847 0 1268200 -376.57917 -376.57917 -2.1739116 2.2572252 -5.9809058 -2.7980543 -376.57917 0 1268300 -376.57919 -376.57919 2.145873 4.3458443 1.0579165 1.0338582 -376.57919 0 1268400 -376.57919 -376.57919 0.591593 0.33072953 0.55121972 0.89282975 -376.57919 0 1268500 -376.57919 -376.57919 0.012131307 -0.044826616 0.09415863 -0.012938091 -376.57919 0 1268600 -376.57919 -376.57919 -0.034225015 -0.049044175 0.062096774 -0.11572764 -376.57919 0 1268700 -376.57919 -376.57919 -0.041699749 -0.026198014 -0.061578174 -0.037323061 -376.57919 0 1268800 -376.57919 -376.57919 -0.00028446112 -0.0014878502 -0.0027575186 0.0033919854 -376.57919 0 1268819 -376.57919 -376.57919 -0.00012479216 0.00045472446 0.00099950851 -0.0018286094 -376.57919 0 Loop time of 0.813349 on 1 procs for 699 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 = -376.578469584 -376.579189986 -376.579189986 Force two-norm initial, final = 0.202864 3.37062e-06 Force max component initial, final = 0.176799 2.36419e-06 Final line search alpha, max atom move = 1 2.36419e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73913 | 0.73913 | 0.73913 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01596 | 0.01596 | 0.01596 | 0.0 | 1.96 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.10 Other | | 0.05728 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17654 ave 17654 max 17654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17654 Ave neighs/atom = 152.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268819 -376.00638 -376.00638 1485.6061 -41.531325 800.34713 3698.0024 -376.00638 0 1268900 -376.20604 -376.20604 -39.734726 29.344841 28.184352 -176.73337 -376.20604 0 1269000 -376.20698 -376.20698 4.7551231 -2.8866975 5.5736909 11.578376 -376.20698 0 1269100 -376.207 -376.207 0.32875794 1.4589139 -1.7817765 1.3091365 -376.207 0 1269200 -376.207 -376.207 -0.081853354 -0.098093496 -0.10198371 -0.045482857 -376.207 0 1269300 -376.207 -376.207 -0.068637791 -0.021897958 -0.11197251 -0.072042907 -376.207 0 1269400 -376.207 -376.207 -0.00043465156 0.0025115995 -0.0028466514 -0.00096890279 -376.207 0 1269500 -376.207 -376.207 -6.5685087e-05 -4.704567e-05 -4.406214e-05 -0.00010594745 -376.207 0 1269577 -376.207 -376.207 3.1358883e-08 3.5610361e-08 9.0064625e-08 -3.1598337e-08 -376.207 0 Loop time of 0.869106 on 1 procs for 758 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 = -376.006381107 -376.207003607 -376.207003607 Force two-norm initial, final = 5.1692 5.42256e-10 Force max component initial, final = 4.78079 1.70644e-10 Final line search alpha, max atom move = 1 1.70644e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78996 | 0.78996 | 0.78996 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016697 | 0.016697 | 0.016697 | 0.0 | 1.92 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.10 Other | | 0.06142 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269577 -375.72882 -375.72882 1609.1677 370.5376 1005.9568 3451.0087 -375.72882 0 1269600 -375.89933 -375.89933 354.643 510.98977 255.24848 297.69074 -375.89933 0 1269700 -376.05884 -376.05884 29.426642 33.025135 31.290102 23.964689 -376.05884 0 1269800 -376.05956 -376.05956 4.0517192 30.508732 -5.90291 -12.450665 -376.05956 0 1269900 -376.05964 -376.05964 0.022387975 -0.5443079 0.83684239 -0.22537057 -376.05964 0 1270000 -376.05964 -376.05964 -0.16144924 -0.072200251 -0.091539479 -0.320608 -376.05964 0 1270100 -376.05964 -376.05964 -0.00087425276 -0.0011637254 -0.01839359 0.016934557 -376.05964 0 1270200 -376.05964 -376.05964 -3.4279002e-07 -2.0337737e-05 -2.1083752e-06 2.1417742e-05 -376.05964 0 1270256 -376.05964 -376.05964 -8.5008086e-07 -1.3525312e-05 1.0052444e-05 9.2262511e-07 -376.05964 0 Loop time of 0.858732 on 1 procs for 679 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 = -375.728823005 -376.05964459 -376.05964459 Force two-norm initial, final = 4.92788 2.22624e-08 Force max component initial, final = 4.47392 1.75388e-08 Final line search alpha, max atom move = 1 1.75388e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74476 | 0.74476 | 0.74476 | 0.0 | 86.73 Neigh | 0.027991 | 0.027991 | 0.027991 | 0.0 | 3.26 Comm | 0.017069 | 0.017069 | 0.017069 | 0.0 | 1.99 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.10 Other | | 0.06791 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2722 ave 2722 max 2722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270256 -375.82309 -375.82309 957.8727 235.87711 650.00793 1987.7331 -375.82309 0 1270300 -375.93516 -375.93516 -123.3539 -49.889306 -175.54857 -144.62381 -375.93516 0 1270400 -375.93748 -375.93748 -6.6098412 -12.442761 9.3561372 -16.7429 -375.93748 0 1270500 -375.9375 -375.9375 0.82387267 -1.2703252 2.3061694 1.4357738 -375.9375 0 1270600 -375.9375 -375.9375 0.038298467 0.064642234 -0.053063012 0.10331618 -375.9375 0 1270661 -375.9375 -375.9375 0.0030456097 0.002523403 0.0063134057 0.00030002043 -375.9375 0 Loop time of 0.469935 on 1 procs for 405 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 = -375.823088274 -375.937502541 -375.937502541 Force two-norm initial, final = 3.04774 1.07093e-05 Force max component initial, final = 2.58181 8.21237e-06 Final line search alpha, max atom move = 1 8.21237e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4256 | 0.4256 | 0.4256 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096989 | 0.0096989 | 0.0096989 | 0.0 | 2.06 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.10 Other | | 0.0341 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17534 ave 17534 max 17534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17534 Ave neighs/atom = 151.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270661 -375.73427 -375.73427 932.38166 765.60994 724.10068 1307.4344 -375.73427 0 1270700 -375.83385 -375.83385 -80.836463 -43.64533 -134.79301 -64.071053 -375.83385 0 1270800 -375.83716 -375.83716 0.92150341 1.9049288 0.80940923 0.050172249 -375.83716 0 1270900 -375.83716 -375.83716 0.090123885 0.23179256 -0.14650624 0.18508534 -375.83716 0 1271000 -375.83716 -375.83716 0.012816676 0.0018698485 0.014313059 0.022267121 -375.83716 0 1271100 -375.83716 -375.83716 6.0387561e-06 9.6707697e-06 2.3471036e-06 6.098395e-06 -375.83716 0 1271168 -375.83716 -375.83716 9.5867642e-08 1.5538031e-07 5.6114665e-08 7.6107946e-08 -375.83716 0 Loop time of 0.598875 on 1 procs for 507 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 = -375.734271951 -375.837161186 -375.837161186 Force two-norm initial, final = 2.45465 3.63094e-10 Force max component initial, final = 1.70075 2.01915e-10 Final line search alpha, max atom move = 1 2.01915e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54366 | 0.54366 | 0.54366 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011177 | 0.011177 | 0.011177 | 0.0 | 1.87 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.12 Other | | 0.04324 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271168 -375.598 -375.598 909.30923 1576.5558 540.58119 610.7907 -375.598 0 1271200 -375.69933 -375.69933 219.35742 345.70213 534.88536 -222.51521 -375.69933 0 1271300 -375.71196 -375.71196 13.286696 13.604905 3.5640779 22.691104 -375.71196 0 1271400 -375.7122 -375.7122 1.3590503 -0.019321757 2.430691 1.6657816 -375.7122 0 1271500 -375.7122 -375.7122 -0.26841787 -0.8339264 -1.8627923 1.8914651 -375.7122 0 1271600 -375.7122 -375.7122 7.080967e-05 -0.03516014 0.038534701 -0.003162132 -375.7122 0 1271700 -375.7122 -375.7122 9.1801542e-05 -0.00024634209 3.4211402e-05 0.00048753531 -375.7122 0 1271800 -375.7122 -375.7122 -6.1788501e-06 -8.0473087e-06 -3.1230267e-06 -7.366215e-06 -375.7122 0 1271867 -375.7122 -375.7122 4.6243931e-08 1.1010821e-07 4.112264e-07 -3.8260282e-07 -375.7122 0 Loop time of 0.787498 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 = -375.597999146 -375.712202417 -375.712202417 Force two-norm initial, final = 2.51832 7.55362e-10 Force max component initial, final = 2.05451 5.36447e-10 Final line search alpha, max atom move = 1 5.36447e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71442 | 0.71442 | 0.71442 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 1.94 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.10 Other | | 0.05691 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17542 ave 17542 max 17542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17542 Ave neighs/atom = 151.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271867 -375.37396 -375.37396 976.5503 2181.174 390.19263 358.28431 -375.37396 0 1271900 -375.53075 -375.53075 -35.419823 215.37059 -0.71940068 -320.91066 -375.53075 0 1272000 -375.53771 -375.53771 -3.4253116 23.787213 -29.374096 -4.6890514 -375.53771 0 1272100 -375.53868 -375.53868 1.6892508 -3.8494152 6.6743209 2.2428466 -375.53868 0 1272200 -375.53868 -375.53868 0.54112602 0.84694321 0.23807704 0.53835781 -375.53868 0 1272300 -375.53868 -375.53868 -0.0057788732 -0.0048802595 -0.0064066178 -0.0060497422 -375.53868 0 1272400 -375.53868 -375.53868 -1.1819153e-07 -9.8834504e-07 6.4484832e-07 -1.1077883e-08 -375.53868 0 1272434 -375.53868 -375.53868 1.4092207e-07 6.5164048e-07 -1.6334801e-06 1.4046058e-06 -375.53868 0 Loop time of 0.653586 on 1 procs for 567 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 = -375.373958857 -375.538678167 -375.538678167 Force two-norm initial, final = 3.11927 3.12101e-09 Force max component initial, final = 2.8453 2.13142e-09 Final line search alpha, max atom move = 1 2.13142e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59425 | 0.59425 | 0.59425 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01251 | 0.01251 | 0.01251 | 0.0 | 1.91 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.10 Other | | 0.04604 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17558 ave 17558 max 17558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17558 Ave neighs/atom = 151.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272434 -375.18069 -375.18069 734.65966 1839.3717 138.69082 225.91649 -375.18069 0 1272500 -375.4189 -375.4189 -38.935091 -3.0774688 -26.926249 -86.801554 -375.4189 0 1272600 -375.42099 -375.42099 15.506784 -0.60281027 36.751683 10.371479 -375.42099 0 1272700 -375.42136 -375.42136 -7.7346104 -5.1138597 -6.348004 -11.741968 -375.42136 0 1272800 -375.42138 -375.42138 -0.20376434 -0.21368023 -0.0020800679 -0.39553272 -375.42138 0 1272900 -375.42138 -375.42138 0.15206511 0.48317362 0.049093303 -0.076071586 -375.42138 0 1273000 -375.42138 -375.42138 0.00044747205 -2.6813631e-05 0.0033233063 -0.0019540765 -375.42138 0 1273023 -375.42138 -375.42138 -0.00023856371 -0.00057117499 -0.00036113501 0.00021661886 -375.42138 0 Loop time of 0.684988 on 1 procs for 589 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 = -375.180692097 -375.421382959 -375.421382959 Force two-norm initial, final = 2.8187 3.65698e-06 Force max component initial, final = 2.40042 9.58305e-07 Final line search alpha, max atom move = 1 9.58305e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61908 | 0.61908 | 0.61908 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013222 | 0.013222 | 0.013222 | 0.0 | 1.93 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.10 Other | | 0.05187 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17590 ave 17590 max 17590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17590 Ave neighs/atom = 151.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273023 -375.13045 -375.13045 258.52645 752.70423 -153.45157 176.3267 -375.13045 0 1273100 -375.34068 -375.34068 -60.161142 -169.01793 10.303295 -21.768786 -375.34068 0 1273200 -375.34188 -375.34188 11.699601 5.1638359 13.340265 16.594702 -375.34188 0 1273300 -375.3419 -375.3419 -3.4194999 2.2215026 -4.724236 -7.7557663 -375.3419 0 1273400 -375.3419 -375.3419 0.0058298607 -0.016129418 0.0081112718 0.025507728 -375.3419 0 1273500 -375.3419 -375.3419 0.0017968845 0.0045961102 -0.00085310032 0.0016476438 -375.3419 0 1273526 -375.3419 -375.3419 -5.5868208e-05 -0.0001257396 -0.00023705245 0.00019518743 -375.3419 0 Loop time of 0.57729 on 1 procs for 503 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 = -375.130452825 -375.341903678 -375.341903678 Force two-norm initial, final = 1.95027 9.3189e-07 Force max component initial, final = 1.06761 3.09493e-07 Final line search alpha, max atom move = 1 3.09493e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51463 | 0.51463 | 0.51463 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011144 | 0.011144 | 0.011144 | 0.0 | 1.93 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.10 Other | | 0.05084 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273526 -375.10213 -375.10213 -289.15557 -497.01153 -188.35554 -182.09964 -375.10213 0 1273600 -375.29688 -375.29688 -18.532361 -26.281527 -13.427501 -15.888055 -375.29688 0 1273700 -375.29943 -375.29943 20.845149 35.672931 18.758721 8.1037954 -375.29943 0 1273800 -375.29975 -375.29975 -1.4719917 0.69315883 -3.1682192 -1.9409148 -375.29975 0 1273900 -375.29976 -375.29976 -0.060163269 -0.74566913 -0.10851739 0.67369671 -375.29976 0 1274000 -375.29976 -375.29976 -0.084231376 -0.0077008548 -0.14846871 -0.096524565 -375.29976 0 1274100 -375.29976 -375.29976 -0.0029671685 0.0054099613 -0.019617341 0.0053058743 -375.29976 0 1274130 -375.29976 -375.29976 -0.0061009852 -0.0096156159 -0.014912545 0.006225205 -375.29976 0 Loop time of 0.694438 on 1 procs for 604 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 = -375.102130812 -375.29976077 -375.29976077 Force two-norm initial, final = 1.90286 2.49848e-05 Force max component initial, final = 1.11503 1.94508e-05 Final line search alpha, max atom move = 1 1.94508e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62703 | 0.62703 | 0.62703 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 1.91 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.05333 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2686 ave 2686 max 2686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17494 ave 17494 max 17494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17494 Ave neighs/atom = 150.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274130 -375.11996 -375.11996 113.23872 216.84422 -141.71451 264.58646 -375.11996 0 1274200 -375.26373 -375.26373 9.6884045 -53.70684 -21.071164 103.84322 -375.26373 0 1274300 -375.26537 -375.26537 1.1851608 1.5521495 -2.2613881 4.264721 -375.26537 0 1274400 -375.26544 -375.26544 -2.0177173 -0.062120766 -3.7783744 -2.2126569 -375.26544 0 1274500 -375.26544 -375.26544 0.17730594 0.58236676 -0.066354945 0.015906003 -375.26544 0 1274600 -375.26544 -375.26544 0.0028741524 0.017799305 0.0022603123 -0.01143716 -375.26544 0 1274700 -375.26544 -375.26544 1.0783691e-05 -0.00020659464 0.00024288655 -3.9408419e-06 -375.26544 0 1274800 -375.26544 -375.26544 1.2619546e-05 2.5099618e-05 8.9217955e-06 3.837223e-06 -375.26544 0 1274900 -375.26544 -375.26544 3.3765295e-08 7.1808743e-09 5.3478746e-08 4.0636266e-08 -375.26544 0 1274908 -375.26544 -375.26544 2.0708913e-10 5.281269e-09 2.3557009e-08 -2.8217011e-08 -375.26544 0 Loop time of 0.909877 on 1 procs for 778 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 = -375.119958541 -375.265441802 -375.265441802 Force two-norm initial, final = 1.72131 8.23834e-11 Force max component initial, final = 1.01366 3.67575e-11 Final line search alpha, max atom move = 1 3.67575e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82274 | 0.82274 | 0.82274 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020417 | 0.020417 | 0.020417 | 0.0 | 2.24 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.10 Other | | 0.06565 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17516 ave 17516 max 17516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17516 Ave neighs/atom = 151 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274908 -375.06179 -375.06179 152.50894 152.34337 -434.55015 739.73359 -375.06179 0 1275000 -375.20909 -375.20909 71.379739 28.766265 61.844498 123.52846 -375.20909 0 1275100 -375.20996 -375.20996 -9.2565474 0.99355628 -20.734088 -8.0291109 -375.20996 0 1275200 -375.21012 -375.21012 0.43044467 0.94971449 1.8009401 -1.4593206 -375.21012 0 1275300 -375.21013 -375.21013 -0.1497178 -0.13067167 -0.26618646 -0.052295269 -375.21013 0 1275400 -375.21013 -375.21013 -0.01660185 -0.014931768 -0.027696045 -0.0071777364 -375.21013 0 1275500 -375.21013 -375.21013 -0.0016259309 -0.0015575613 -0.011840185 0.0085199536 -375.21013 0 1275600 -375.21013 -375.21013 -0.0011784237 -0.0029962357 -0.0050460778 0.0045070425 -375.21013 0 1275625 -375.21013 -375.21013 -7.2432659e-05 -5.900034e-05 -9.2026317e-05 -6.6271318e-05 -375.21013 0 Loop time of 0.849182 on 1 procs for 717 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 = -375.061793356 -375.210132326 -375.210132326 Force two-norm initial, final = 1.95026 5.11674e-07 Force max component initial, final = 0.967146 1.51278e-07 Final line search alpha, max atom move = 1 1.51278e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76844 | 0.76844 | 0.76844 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015924 | 0.015924 | 0.015924 | 0.0 | 1.88 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.10 Other | | 0.06384 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2665 ave 2665 max 2665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17498 ave 17498 max 17498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17498 Ave neighs/atom = 150.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275625 -375.0005 -375.0005 238.92019 272.2166 -496.85971 941.40369 -375.0005 0 1275700 -375.14299 -375.14299 -9.4855626 -31.64997 -2.533782 5.7270643 -375.14299 0 1275800 -375.14922 -375.14922 -66.167231 -63.632358 -176.32155 41.45222 -375.14922 0 1275900 -375.38974 -375.38974 576.93429 288.67362 649.82724 792.302 -375.38974 0 1276000 -375.42671 -375.42671 -62.468093 -55.338955 -115.19755 -16.867778 -375.42671 0 1276100 -375.43077 -375.43077 6.0856783 12.012186 0.78525869 5.4595904 -375.43077 0 1276200 -375.43086 -375.43086 -0.058653249 0.2934111 -0.3112134 -0.15815745 -375.43086 0 1276300 -375.43086 -375.43086 0.4150859 -0.010789018 0.36574978 0.89029692 -375.43086 0 1276394 -375.43086 -375.43086 -0.043276216 -0.051571528 -0.04117328 -0.03708384 -375.43086 0 Loop time of 0.931524 on 1 procs for 769 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 = -375.000504961 -375.430858185 -375.430858185 Force two-norm initial, final = 2.0615 0.000100483 Force max component initial, final = 1.23221 6.64439e-05 Final line search alpha, max atom move = 1 6.64439e-05 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79974 | 0.79974 | 0.79974 | 0.0 | 85.85 Neigh | 0.039685 | 0.039685 | 0.039685 | 0.0 | 4.26 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 2.08 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.09 Other | | 0.07174 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2687 ave 2687 max 2687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276394 -375.51061 -375.51061 -91.538938 688.79 -446.89168 -516.51513 -375.51061 0 1276400 -375.63909 -375.63909 6.9359226 340.3733 -95.98825 -223.57728 -375.63909 0 1276500 -375.68974 -375.68974 16.049026 12.513378 24.595784 11.037916 -375.68974 0 1276600 -375.69102 -375.69102 -9.7706251 -22.294945 2.5115553 -9.5284852 -375.69102 0 1276700 -375.69111 -375.69111 -1.2162224 -2.3668685 -0.93803916 -0.34375947 -375.69111 0 1276800 -375.69112 -375.69112 -0.10492719 -0.15024039 -0.061776097 -0.10276507 -375.69112 0 1276900 -375.69112 -375.69112 -0.17282567 -0.12223553 -0.12095661 -0.27528488 -375.69112 0 1277000 -375.69112 -375.69112 -0.0023381143 0.0097448316 -0.0076651157 -0.0090940589 -375.69112 0 1277100 -375.69112 -375.69112 0.012717657 0.011410166 0.014645186 0.012097618 -375.69112 0 1277159 -375.69112 -375.69112 -0.00016357053 -0.00078300712 0.0010144667 -0.00072217115 -375.69112 0 Loop time of 0.892533 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.510611976 -375.691115943 -375.691115943 Force two-norm initial, final = 2.04283 1.91971e-06 Force max component initial, final = 0.892331 1.31407e-06 Final line search alpha, max atom move = 1 1.31407e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81183 | 0.81183 | 0.81183 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017296 | 0.017296 | 0.017296 | 0.0 | 1.94 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.10 Other | | 0.06234 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277159 -375.72895 -375.72895 264.56159 696.54777 -171.49547 268.63247 -375.72895 0 1277200 -375.92713 -375.92713 -140.99404 -299.1769 -131.75335 7.948113 -375.92713 0 1277300 -375.94351 -375.94351 -55.32873 -43.198075 -144.14349 21.355378 -375.94351 0 1277400 -375.94498 -375.94498 0.29429886 1.9507649 2.5577254 -3.6255937 -375.94498 0 1277500 -375.94498 -375.94498 1.1164633 1.9000587 0.81248755 0.63684376 -375.94498 0 1277600 -375.94498 -375.94498 0.076633024 0.13026067 0.07191749 0.027720908 -375.94498 0 1277700 -375.94498 -375.94498 0.002845543 -0.00056181857 0.0044642073 0.0046342403 -375.94498 0 1277800 -375.94498 -375.94498 0.00012295836 0.0004143741 -7.1165033e-05 2.5666016e-05 -375.94498 0 1277900 -375.94498 -375.94498 -1.1096069e-06 -1.1643483e-06 -7.8473422e-07 -1.3797383e-06 -375.94498 0 1278000 -375.94498 -375.94498 6.8489984e-10 -2.2356775e-09 2.7474397e-09 1.5429373e-09 -375.94498 0 1278013 -375.94498 -375.94498 1.5427638e-09 6.0677669e-09 3.8793405e-09 -5.3188159e-09 -375.94498 0 Loop time of 0.982249 on 1 procs for 854 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 = -375.72894893 -375.944982331 -375.944982331 Force two-norm initial, final = 1.89959 1.19634e-11 Force max component initial, final = 0.901426 7.84614e-12 Final line search alpha, max atom move = 1 7.84614e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89285 | 0.89285 | 0.89285 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018895 | 0.018895 | 0.018895 | 0.0 | 1.92 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.10 Other | | 0.06936 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17626 Ave neighs/atom = 151.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278013 -376.01333 -376.01333 38.101624 -104.38031 -130.51937 349.20455 -376.01333 0 1278100 -376.2281 -376.2281 -46.53823 -113.39022 -182.11066 155.88619 -376.2281 0 1278200 -376.23011 -376.23011 -0.73189104 -0.7301042 2.5801946 -4.0457635 -376.23011 0 1278300 -376.23017 -376.23017 -2.8058075 -5.505246 -6.1401931 3.2280165 -376.23017 0 1278400 -376.23018 -376.23018 0.00083752187 -0.015762746 -0.033151537 0.051426849 -376.23018 0 1278464 -376.23018 -376.23018 -0.0015028434 -0.0075944458 -0.0032516171 0.0063375328 -376.23018 0 Loop time of 0.528449 on 1 procs for 451 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 = -376.013334187 -376.230176406 -376.230176406 Force two-norm initial, final = 1.60592 1.37527e-05 Force max component initial, final = 0.507691 9.82078e-06 Final line search alpha, max atom move = 1 9.82078e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47953 | 0.47953 | 0.47953 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010053 | 0.010053 | 0.010053 | 0.0 | 1.90 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.10 Other | | 0.03826 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278464 -376.29575 -376.29575 -208.42804 -1141.8468 -156.34103 672.90372 -376.29575 0 1278500 -376.44173 -376.44173 421.41323 462.45558 751.69775 50.08636 -376.44173 0 1278600 -376.45475 -376.45475 29.251901 65.55649 -24.763759 46.962973 -376.45475 0 1278700 -376.45604 -376.45604 19.004033 37.527402 -25.04816 44.532856 -376.45604 0 1278800 -376.45634 -376.45634 -0.62532754 -2.0313168 -1.0877146 1.2430488 -376.45634 0 1278900 -376.45635 -376.45635 -0.044591153 -0.065513138 -0.079046571 0.010786252 -376.45635 0 1279000 -376.45635 -376.45635 -0.00074165671 -0.0026362952 -0.0037112084 0.0041225335 -376.45635 0 1279100 -376.45635 -376.45635 -6.2100615e-05 -6.2045024e-05 -6.9388113e-05 -5.4868707e-05 -376.45635 0 1279108 -376.45635 -376.45635 -7.2709145e-05 3.945663e-05 -0.00016718049 -9.0403576e-05 -376.45635 0 Loop time of 0.813386 on 1 procs for 644 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 = -376.295749483 -376.456347091 -376.456347091 Force two-norm initial, final = 2.10737 2.62183e-07 Force max component initial, final = 1.47596 2.16195e-07 Final line search alpha, max atom move = 1 2.16195e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70413 | 0.70413 | 0.70413 | 0.0 | 86.57 Neigh | 0.034685 | 0.034685 | 0.034685 | 0.0 | 4.26 Comm | 0.017415 | 0.017415 | 0.017415 | 0.0 | 2.14 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.10 Other | | 0.05621 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17934 ave 17934 max 17934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17934 Ave neighs/atom = 154.603 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279108 -376.46728 -376.46728 -245.80149 -1359.3466 -26.962574 648.90468 -376.46728 0 1279200 -376.55976 -376.55976 -8.9677605 -13.693406 -5.1052508 -8.1046241 -376.55976 0 1279300 -376.55982 -376.55982 -2.674711 -2.494409 -4.2863497 -1.2433743 -376.55982 0 1279400 -376.55982 -376.55982 -0.078005249 -0.62591215 0.59809703 -0.20620062 -376.55982 0 1279500 -376.55982 -376.55982 -0.019241619 -0.051915706 -0.055543388 0.049734237 -376.55982 0 1279600 -376.55982 -376.55982 -0.0035338715 0.020468485 -0.011101766 -0.019968334 -376.55982 0 1279700 -376.55982 -376.55982 -9.8074021e-05 -7.9939044e-05 -0.00012719822 -8.7084802e-05 -376.55982 0 1279721 -376.55982 -376.55982 0.00026442359 0.00011907325 0.00049043395 0.00018376356 -376.55982 0 Loop time of 0.714977 on 1 procs for 613 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 = -376.467284266 -376.559819906 -376.559819906 Force two-norm initial, final = 2.13578 7.02172e-07 Force max component initial, final = 1.758 6.33595e-07 Final line search alpha, max atom move = 1 6.33595e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6466 | 0.6466 | 0.6466 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013437 | 0.013437 | 0.013437 | 0.0 | 1.88 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.10 Other | | 0.05412 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17702 ave 17702 max 17702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17702 Ave neighs/atom = 152.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279721 -376.513 -376.513 -337.26826 -1145.015 35.447205 97.763014 -376.513 0 1279800 -376.59097 -376.59097 18.700005 -225.11862 110.38942 170.82921 -376.59097 0 1279900 -376.59277 -376.59277 -1.0505258 8.9879419 3.3185615 -15.458081 -376.59277 0 1280000 -376.59289 -376.59289 1.8218578 1.9843912 0.84339731 2.6377848 -376.59289 0 1280100 -376.59289 -376.59289 0.50428373 1.2805886 0.30412945 -0.071866819 -376.59289 0 1280200 -376.59289 -376.59289 0.00029781216 0.0052945558 -0.0014185052 -0.0029826142 -376.59289 0 1280300 -376.59289 -376.59289 -9.7522377e-05 -9.3597399e-05 -9.545044e-05 -0.00010351929 -376.59289 0 1280357 -376.59289 -376.59289 7.1004658e-08 7.0537868e-07 1.4056742e-08 -5.0642145e-07 -376.59289 0 Loop time of 0.737489 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.512995139 -376.592887588 -376.592887588 Force two-norm initial, final = 1.67825 4.55366e-09 Force max component initial, final = 1.47962 1.4638e-09 Final line search alpha, max atom move = 1 1.4638e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6653 | 0.6653 | 0.6653 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014485 | 0.014485 | 0.014485 | 0.0 | 1.96 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.10 Other | | 0.05683 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280357 -376.6255 -376.6255 -362.22869 -810.41996 104.29883 -380.56494 -376.6255 0 1280400 -376.69388 -376.69388 -27.241942 -63.127792 -6.4322743 -12.165761 -376.69388 0 1280500 -376.69538 -376.69538 24.378011 12.884325 27.970842 32.278865 -376.69538 0 1280600 -376.69541 -376.69541 2.2427715 4.1291724 2.2301067 0.36903535 -376.69541 0 1280700 -376.69541 -376.69541 -0.017235379 -0.02249402 0.041855762 -0.071067878 -376.69541 0 1280763 -376.69541 -376.69541 -0.013539898 -0.0065059921 -0.018651254 -0.015462449 -376.69541 0 Loop time of 0.465192 on 1 procs for 406 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 = -376.625501081 -376.695414835 -376.695414835 Force two-norm initial, final = 1.46033 3.39311e-05 Force max component initial, final = 1.04458 2.39724e-05 Final line search alpha, max atom move = 1 2.39724e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42092 | 0.42092 | 0.42092 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089083 | 0.0089083 | 0.0089083 | 0.0 | 1.91 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.11 Other | | 0.03474 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280763 -376.85236 -376.85236 -460.96283 -226.11977 -34.878274 -1121.8905 -376.85236 0 1280800 -376.92861 -376.92861 898.77351 1220.5574 462.19117 1013.572 -376.92861 0 1280900 -376.9401 -376.9401 -11.427442 -19.709629 -13.950599 -0.62209875 -376.9401 0 1281000 -376.94078 -376.94078 3.9364777 -7.0609845 13.129816 5.7406021 -376.94078 0 1281100 -376.94087 -376.94087 3.7624137 1.6010995 4.1367191 5.5494226 -376.94087 0 1281200 -376.94087 -376.94087 0.12320433 0.20162039 0.005763556 0.16222905 -376.94087 0 1281300 -376.94087 -376.94087 0.21856527 -0.019976648 0.56488787 0.11078458 -376.94087 0 1281400 -376.94087 -376.94087 0.25946199 0.16756007 0.25812485 0.35270107 -376.94087 0 1281500 -376.94087 -376.94087 -0.09276128 -0.14633758 0.0047376228 -0.13668389 -376.94087 0 1281600 -376.94087 -376.94087 0.00016857539 -0.0024066459 0.0024925761 0.00041979593 -376.94087 0 1281700 -376.94087 -376.94087 -2.3496333e-06 -1.5596174e-06 1.0759246e-07 -5.596875e-06 -376.94087 0 1281800 -376.94087 -376.94087 -2.0617941e-08 9.3896482e-08 -1.4233625e-07 -1.3414058e-08 -376.94087 0 1281869 -376.94087 -376.94087 3.5964849e-10 -7.927554e-10 -8.1554537e-10 2.6872462e-09 -376.94087 0 Loop time of 1.32235 on 1 procs for 1106 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 = -376.852358232 -376.940871668 -376.940871668 Force two-norm initial, final = 1.73129 4.77334e-12 Force max component initial, final = 1.44264 3.46037e-12 Final line search alpha, max atom move = 1 3.46037e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 89.38 Neigh | 0.019214 | 0.019214 | 0.019214 | 0.0 | 1.45 Comm | 0.026814 | 0.026814 | 0.026814 | 0.0 | 2.03 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.10 Other | | 0.09283 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17920 ave 17920 max 17920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17920 Ave neighs/atom = 154.483 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281869 -377.19506 -377.19506 -121.0696 1377.0086 -17.488933 -1722.7285 -377.19506 0 1281900 -377.2625 -377.2625 -595.49829 -347.11698 -696.12128 -743.25661 -377.2625 0 1282000 -377.27003 -377.27003 43.377412 73.734073 42.590725 13.807438 -377.27003 0 1282100 -377.27025 -377.27025 -0.4149564 1.0767242 -1.1756907 -1.1459027 -377.27025 0 1282200 -377.27026 -377.27026 0.93905111 0.91630601 1.2281522 0.67269507 -377.27026 0 1282300 -377.27026 -377.27026 0.00069289991 0.029818879 -0.018081615 -0.0096585641 -377.27026 0 1282400 -377.27026 -377.27026 -0.00026192264 -0.00049526483 0.00019725156 -0.00048775464 -377.27026 0 1282500 -377.27026 -377.27026 -4.9484363e-07 -7.88705e-08 6.6909977e-07 -2.0747602e-06 -377.27026 0 1282600 -377.27026 -377.27026 8.4321038e-07 1.1402744e-06 8.8532167e-07 5.0403511e-07 -377.27026 0 1282700 -377.27026 -377.27026 5.4759687e-09 1.1149601e-08 -2.1161788e-09 7.3944839e-09 -377.27026 0 1282725 -377.27026 -377.27026 -2.8117172e-09 -4.7680154e-10 -7.7231421e-09 -2.3520807e-10 -377.27026 0 Loop time of 1.03452 on 1 procs for 856 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 = -377.195059382 -377.270256682 -377.270256682 Force two-norm initial, final = 2.97578 1.03604e-11 Force max component initial, final = 2.20824 9.88094e-12 Final line search alpha, max atom move = 1 9.88094e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91809 | 0.91809 | 0.91809 | 0.0 | 88.74 Neigh | 0.02261 | 0.02261 | 0.02261 | 0.0 | 2.19 Comm | 0.02111 | 0.02111 | 0.02111 | 0.0 | 2.04 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.11 Other | | 0.07144 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2700 ave 2700 max 2700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18008 ave 18008 max 18008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18008 Ave neighs/atom = 155.241 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282725 -377.44709 -377.44709 -305.07286 1931.2621 -24.605625 -2821.8751 -377.44709 0 1282800 -377.59213 -377.59213 -44.768944 -36.848432 -80.925227 -16.533172 -377.59213 0 1282900 -377.59315 -377.59315 16.159486 38.216414 -4.6858956 14.947941 -377.59315 0 1283000 -377.59325 -377.59325 5.677113 5.6706842 1.5383824 9.8222726 -377.59325 0 1283100 -377.59326 -377.59326 0.28075661 0.18835513 0.40203594 0.25187875 -377.59326 0 1283200 -377.59326 -377.59326 0.0083058585 0.0081493164 0.013127776 0.0036404831 -377.59326 0 1283272 -377.59326 -377.59326 -1.9464313e-05 -0.0001801847 -0.00020081085 0.00032260262 -377.59326 0 Loop time of 0.683306 on 1 procs for 547 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.447094707 -377.593259881 -377.593259881 Force two-norm initial, final = 4.50189 5.55514e-07 Force max component initial, final = 3.61231 4.15167e-07 Final line search alpha, max atom move = 1 4.15167e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59447 | 0.59447 | 0.59447 | 0.0 | 87.00 Neigh | 0.029099 | 0.029099 | 0.029099 | 0.0 | 4.26 Comm | 0.01377 | 0.01377 | 0.01377 | 0.0 | 2.02 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.09 Other | | 0.04524 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18048 ave 18048 max 18048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18048 Ave neighs/atom = 155.586 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283272 -377.6039 -377.6039 347.51571 2858.283 132.84078 -1948.5766 -377.6039 0 1283300 -377.782 -377.782 64.779975 71.83795 -79.45478 201.95675 -377.782 0 1283400 -377.80638 -377.80638 -23.836169 91.450321 -62.688562 -100.27027 -377.80638 0 1283500 -377.80759 -377.80759 0.42318631 4.7415418 -2.6138734 -0.85810941 -377.80759 0 1283600 -377.80761 -377.80761 1.3485102 2.3033354 0.24128561 1.5009098 -377.80761 0 1283700 -377.80761 -377.80761 -0.9648586 -0.86041579 -1.5706313 -0.46352876 -377.80761 0 1283800 -377.80761 -377.80761 -0.02537391 -0.01689713 0.028306182 -0.087530783 -377.80761 0 1283900 -377.80761 -377.80761 -0.00056638791 -0.0026939818 0.00062467084 0.00037014726 -377.80761 0 1284000 -377.80761 -377.80761 -1.1611852e-07 -4.3365353e-07 8.3138279e-07 -7.4608481e-07 -377.80761 0 1284100 -377.80761 -377.80761 1.4881417e-08 1.6094714e-08 2.4115632e-08 4.4339056e-09 -377.80761 0 1284164 -377.80761 -377.80761 4.069921e-09 2.6174975e-09 4.9818298e-09 4.6104356e-09 -377.80761 0 Loop time of 1.06477 on 1 procs for 892 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 = -377.603897268 -377.807608558 -377.807608558 Force two-norm initial, final = 4.58277 9.85968e-12 Force max component initial, final = 3.65361 6.37063e-12 Final line search alpha, max atom move = 1 6.37063e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96667 | 0.96667 | 0.96667 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02046 | 0.02046 | 0.02046 | 0.0 | 1.92 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.10 Other | | 0.07638 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2692 ave 2692 max 2692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 154.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284164 -377.68069 -377.68069 680.42427 2694.5852 324.77746 -978.08989 -377.68069 0 1284200 -377.88254 -377.88254 64.505319 -20.662234 12.110703 202.06749 -377.88254 0 1284300 -377.88868 -377.88868 -8.0803768 -11.175854 -0.79408101 -12.271196 -377.88868 0 1284400 -377.8895 -377.8895 -40.009211 4.6154086 -98.746887 -25.896157 -377.8895 0 1284500 -377.88962 -377.88962 -1.1379139 0.91289737 3.9946019 -8.3212409 -377.88962 0 1284600 -377.88963 -377.88963 0.85944475 0.4523185 1.3524853 0.77353044 -377.88963 0 1284700 -377.88963 -377.88963 0.32670616 0.14987582 0.41651465 0.413728 -377.88963 0 1284800 -377.88963 -377.88963 0.27232395 0.27882388 0.49846895 0.039679012 -377.88963 0 1284900 -377.88963 -377.88963 -0.045223876 -0.031295929 0.064525958 -0.16890166 -377.88963 0 1285000 -377.88963 -377.88963 0.0075469044 0.011805551 0.0018052228 0.0090299396 -377.88963 0 1285100 -377.88963 -377.88963 0.00037420691 0.00069267958 -3.3402029e-05 0.00046334317 -377.88963 0 1285200 -377.88963 -377.88963 1.2344079e-05 2.81453e-05 -7.6270868e-06 1.6514023e-05 -377.88963 0 1285260 -377.88963 -377.88963 2.7710597e-08 3.1919989e-07 -1.6986177e-07 -6.6206325e-08 -377.88963 0 Loop time of 1.28355 on 1 procs for 1096 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 = -377.680685832 -377.889627818 -377.889627818 Force two-norm initial, final = 3.91937 5.37482e-10 Force max component initial, final = 3.44695 4.08286e-10 Final line search alpha, max atom move = 1 4.08286e-10 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1692 | 1.1692 | 1.1692 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024523 | 0.024523 | 0.024523 | 0.0 | 1.91 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.10 Other | | 0.08832 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285260 -377.50149 -377.50149 1459.8324 2605.6241 1249.9696 523.90349 -377.50149 0 1285300 -377.73265 -377.73265 239.3625 75.098829 505.9621 137.02656 -377.73265 0 1285400 -377.73386 -377.73386 1.0244059 6.4265174 12.615661 -15.968961 -377.73386 0 1285500 -377.73393 -377.73393 -0.39996692 -0.94103507 0.49383324 -0.75269894 -377.73393 0 1285600 -377.73393 -377.73393 -0.0047503696 0.0026203716 -0.019075037 0.0022035569 -377.73393 0 1285700 -377.73393 -377.73393 -2.9706525e-05 -0.00024313793 0.00022588225 -7.1863887e-05 -377.73393 0 1285800 -377.73393 -377.73393 -2.0403698e-07 -1.384447e-06 -2.4654102e-07 1.0188771e-06 -377.73393 0 1285851 -377.73393 -377.73393 2.5675793e-08 3.71117e-07 -5.7904498e-07 2.8495535e-07 -377.73393 0 Loop time of 0.696623 on 1 procs for 591 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 = -377.5014948 -377.73393158 -377.73393158 Force two-norm initial, final = 4.06119 9.66326e-10 Force max component initial, final = 3.33996 7.43534e-10 Final line search alpha, max atom move = 1 7.43534e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63384 | 0.63384 | 0.63384 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013674 | 0.013674 | 0.013674 | 0.0 | 1.96 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.10 Other | | 0.04828 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17880 ave 17880 max 17880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17880 Ave neighs/atom = 154.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285851 -376.99111 -376.99111 1956.9796 1868.1189 2060.3893 1942.4307 -376.99111 0 1285900 -377.27814 -377.27814 -115.92241 -68.093252 -50.724742 -228.94923 -377.27814 0 1286000 -377.29393 -377.29393 7.4623721 6.2728485 20.575587 -4.4613196 -377.29393 0 1286100 -377.29511 -377.29511 0.89401939 -17.47306 -10.333109 30.488227 -377.29511 0 1286200 -377.2953 -377.2953 -5.2361197 -8.3569242 -3.7426337 -3.6088012 -377.2953 0 1286300 -377.29531 -377.29531 0.071462697 -0.21975403 0.056451441 0.37769068 -377.29531 0 1286400 -377.29531 -377.29531 0.033754009 0.070286898 -0.075251637 0.10622677 -377.29531 0 1286500 -377.29531 -377.29531 0.062779066 0.066055266 -0.021820233 0.14410217 -377.29531 0 1286526 -377.29531 -377.29531 0.034073452 0.051695503 0.042243994 0.0082808584 -377.29531 0 Loop time of 0.803165 on 1 procs for 675 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 = -376.991112945 -377.295306103 -377.295306103 Force two-norm initial, final = 4.75819 0.000104653 Force max component initial, final = 2.64594 6.63228e-05 Final line search alpha, max atom move = 1 6.63228e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7303 | 0.7303 | 0.7303 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 1.88 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.10 Other | | 0.05684 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 154.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286526 -376.44029 -376.44029 2568.0942 1296.9937 2294.1497 4113.1392 -376.44029 0 1286600 -376.83055 -376.83055 -42.590402 -75.742466 40.222011 -92.25075 -376.83055 0 1286700 -376.8426 -376.8426 -36.298209 -41.670042 -44.540884 -22.683701 -376.8426 0 1286800 -376.84398 -376.84398 9.9562081 16.637652 7.1590509 6.0719217 -376.84398 0 1286900 -376.84399 -376.84399 -0.00042492424 0.00061811364 -0.00046968539 -0.001423201 -376.84399 0 1287000 -376.84399 -376.84399 -8.6625964e-06 -1.9370951e-05 5.2404823e-05 -5.9021661e-05 -376.84399 0 1287099 -376.84399 -376.84399 1.0137365e-07 -4.0072434e-08 3.6928902e-07 -2.5095642e-08 -376.84399 0 Loop time of 0.70574 on 1 procs for 573 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 = -376.440287065 -376.84398649 -376.84398649 Force two-norm initial, final = 6.69258 5.02603e-10 Force max component initial, final = 5.28121 4.75815e-10 Final line search alpha, max atom move = 1 4.75815e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60857 | 0.60857 | 0.60857 | 0.0 | 86.23 Neigh | 0.024678 | 0.024678 | 0.024678 | 0.0 | 3.50 Comm | 0.013974 | 0.013974 | 0.013974 | 0.0 | 1.98 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.09 Other | | 0.05779 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287099 -376.22705 -376.22705 2148.0157 345.1712 1652.4376 4446.4383 -376.22705 0 1287100 -376.23979 -376.23979 -1459.839 -2408.1304 -2099.9766 128.59007 -376.23979 0 1287200 -376.6088 -376.6088 -141.07164 -38.71341 -41.544021 -342.95749 -376.6088 0 1287300 -376.61173 -376.61173 110.92584 188.1518 13.338552 131.28717 -376.61173 0 1287400 -376.6122 -376.6122 -1.27513 -1.1083585 -1.5131587 -1.2038728 -376.6122 0 1287500 -376.6122 -376.6122 0.0062244042 -0.0047203247 -0.013919986 0.037313523 -376.6122 0 1287600 -376.6122 -376.6122 0.00056240149 0.00035582612 0.00058524081 0.00074613754 -376.6122 0 1287700 -376.6122 -376.6122 3.1972512e-06 2.1848226e-06 4.1367943e-06 3.2701368e-06 -376.6122 0 1287800 -376.6122 -376.6122 -6.0616068e-08 -1.1261943e-07 -4.5707626e-08 -2.3521146e-08 -376.6122 0 1287828 -376.6122 -376.6122 7.8198715e-09 9.8078165e-09 4.7850745e-09 8.8667236e-09 -376.6122 0 Loop time of 0.902532 on 1 procs for 729 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 = -376.227054506 -376.61220466 -376.61220466 Force two-norm initial, final = 6.53863 1.86947e-11 Force max component initial, final = 5.71837 1.26637e-11 Final line search alpha, max atom move = 1 1.26637e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79457 | 0.79457 | 0.79457 | 0.0 | 88.04 Neigh | 0.02704 | 0.02704 | 0.02704 | 0.0 | 3.00 Comm | 0.017906 | 0.017906 | 0.017906 | 0.0 | 1.98 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.10 Other | | 0.06196 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17550 ave 17550 max 17550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17550 Ave neighs/atom = 151.293 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287828 -376.28427 -376.28427 1231.5982 -510.91293 610.91069 3594.7968 -376.28427 0 1287900 -376.52009 -376.52009 -127.88898 -95.100617 -118.98635 -169.57998 -376.52009 0 1288000 -376.524 -376.524 32.908762 -33.092372 -8.1179925 139.93665 -376.524 0 1288100 -376.5248 -376.5248 2.7467453 -1.2891682 6.0190957 3.5103083 -376.5248 0 1288200 -376.52481 -376.52481 0.12516632 -0.23019264 0.043164236 0.56252738 -376.52481 0 1288300 -376.52481 -376.52481 0.15962758 0.072142096 0.2408977 0.16584295 -376.52481 0 1288400 -376.52481 -376.52481 0.037623591 -0.078741578 0.087789034 0.10382332 -376.52481 0 1288500 -376.52481 -376.52481 0.30740208 0.15821816 0.568321 0.19566709 -376.52481 0 1288600 -376.52481 -376.52481 0.029980594 0.051551202 0.038607341 -0.00021676002 -376.52481 0 1288700 -376.52481 -376.52481 -6.1693343e-06 -6.7023821e-05 -0.0004326336 0.00048114942 -376.52481 0 1288735 -376.52481 -376.52481 -2.6311767e-05 -3.983324e-05 -1.4996508e-05 -2.4105552e-05 -376.52481 0 Loop time of 1.07932 on 1 procs for 907 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 = -376.284272016 -376.524806821 -376.524806821 Force two-norm initial, final = 5.11714 8.45405e-08 Force max component initial, final = 4.63598 5.16187e-08 Final line search alpha, max atom move = 1 5.16187e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94487 | 0.94487 | 0.94487 | 0.0 | 87.54 Neigh | 0.035358 | 0.035358 | 0.035358 | 0.0 | 3.28 Comm | 0.022074 | 0.022074 | 0.022074 | 0.0 | 2.05 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.10 Other | | 0.07578 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17844 ave 17844 max 17844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17844 Ave neighs/atom = 153.828 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288735 -376.33887 -376.33887 541.13901 -750.31996 -133.93183 2507.6688 -376.33887 0 1288800 -376.4562 -376.4562 68.511746 196.86287 -54.360759 63.033129 -376.4562 0 1288900 -376.45797 -376.45797 8.0667557 -20.783333 9.1154078 35.868192 -376.45797 0 1289000 -376.45823 -376.45823 1.5182189 1.2349216 2.4780036 0.84173147 -376.45823 0 1289100 -376.45824 -376.45824 -0.0045174583 -0.02686031 -0.0057608211 0.019068757 -376.45824 0 1289200 -376.45824 -376.45824 0.00027625334 -0.0010442371 0.00024958154 0.0016234156 -376.45824 0 1289300 -376.45824 -376.45824 -0.00010359582 0.00011876525 -0.00019767654 -0.00023187618 -376.45824 0 1289384 -376.45824 -376.45824 3.6362856e-06 -4.6973533e-05 -9.0019419e-05 0.00014790181 -376.45824 0 Loop time of 0.754239 on 1 procs for 649 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 = -376.338872316 -376.458243057 -376.458243057 Force two-norm initial, final = 3.6705 3.54831e-07 Force max component initial, final = 3.24188 1.90742e-07 Final line search alpha, max atom move = 1 1.90742e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68563 | 0.68563 | 0.68563 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014513 | 0.014513 | 0.014513 | 0.0 | 1.92 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.11 Other | | 0.05319 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289384 -376.25963 -376.25963 -11.328675 -1168.9349 -351.38446 1486.3334 -376.25963 0 1289400 -376.32438 -376.32438 -353.55105 -137.26024 28.71915 -952.11205 -376.32438 0 1289500 -376.33483 -376.33483 5.5886016 0.39382577 9.032637 7.3393419 -376.33483 0 1289600 -376.33494 -376.33494 2.1749536 0.93667664 3.0138086 2.5743756 -376.33494 0 1289700 -376.33494 -376.33494 -0.57384105 -0.37695252 -0.38709208 -0.95747856 -376.33494 0 1289800 -376.33494 -376.33494 0.0011348147 -0.0020511731 1.397212e-05 0.0054416451 -376.33494 0 1289900 -376.33494 -376.33494 8.8149797e-05 3.0693004e-05 0.00010347826 0.00013027813 -376.33494 0 1290000 -376.33494 -376.33494 -2.0156486e-09 -1.0852148e-08 1.5909757e-08 -1.1104555e-08 -376.33494 0 1290013 -376.33494 -376.33494 -5.6401204e-10 1.3732452e-09 -5.6907216e-09 2.6254403e-09 -376.33494 0 Loop time of 0.720888 on 1 procs for 629 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 = -376.259625579 -376.334941306 -376.334941306 Force two-norm initial, final = 2.68833 1.1014e-11 Force max component initial, final = 1.92328 7.36036e-12 Final line search alpha, max atom move = 1 7.36036e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65346 | 0.65346 | 0.65346 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01413 | 0.01413 | 0.01413 | 0.0 | 1.96 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.10 Other | | 0.05246 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17638 ave 17638 max 17638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17638 Ave neighs/atom = 152.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290013 -376.09924 -376.09924 -154.24659 -965.87697 -286.35926 789.49647 -376.09924 0 1290100 -376.15954 -376.15954 -63.852898 19.591713 -77.724623 -133.42578 -376.15954 0 1290200 -376.16161 -376.16161 13.945516 18.025307 13.228188 10.583052 -376.16161 0 1290300 -376.16179 -376.16179 3.0510773 -0.42528786 7.262106 2.3164139 -376.16179 0 1290400 -376.16182 -376.16182 -1.0756314 -2.7925979 1.0999428 -1.5342391 -376.16182 0 1290500 -376.16183 -376.16183 0.13527489 1.2485494 -0.60416051 -0.23856417 -376.16183 0 1290600 -376.16183 -376.16183 0.62435408 0.68870425 0.54528152 0.63907647 -376.16183 0 1290700 -376.16183 -376.16183 0.25563156 0.52698465 0.16349839 0.076411632 -376.16183 0 1290800 -376.16183 -376.16183 -0.14057814 -0.20864943 -0.095450975 -0.11763401 -376.16183 0 1290900 -376.16183 -376.16183 0.00019086207 -0.00042304808 -0.0014568306 0.0024524649 -376.16183 0 1290920 -376.16183 -376.16183 0.00068976895 -0.00060493329 0.0025551219 0.00011911827 -376.16183 0 Loop time of 1.0606 on 1 procs for 907 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 = -376.099240569 -376.161830616 -376.161830616 Force two-norm initial, final = 1.81216 4.71e-06 Force max component initial, final = 1.24918 3.30377e-06 Final line search alpha, max atom move = 1 3.30377e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96523 | 0.96523 | 0.96523 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020693 | 0.020693 | 0.020693 | 0.0 | 1.95 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.10 Other | | 0.07346 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290920 -375.92341 -375.92341 -212.73465 -226.80267 3.1728012 -414.57409 -375.92341 0 1291000 -376.0418 -376.0418 -85.614513 -182.77815 -49.883692 -24.181698 -376.0418 0 1291100 -376.04643 -376.04643 -32.540355 -15.728529 -68.584371 -13.308164 -376.04643 0 1291200 -376.05071 -376.05071 -43.090622 -11.10147 -65.129822 -53.040574 -376.05071 0 1291300 -376.05095 -376.05095 11.880769 7.4532534 23.131857 5.0571952 -376.05095 0 1291400 -376.05096 -376.05096 1.0824147 1.3213356 2.0113479 -0.085439359 -376.05096 0 1291500 -376.05096 -376.05096 0.018282776 -0.072813902 0.23418431 -0.10652208 -376.05096 0 1291600 -376.05096 -376.05096 0.088622533 -0.015431259 -0.071640564 0.35293942 -376.05096 0 1291700 -376.05096 -376.05096 0.011250252 0.012706927 0.016160469 0.0048833598 -376.05096 0 1291758 -376.05096 -376.05096 0.0011168271 0.0017524158 0.0048069005 -0.003208835 -376.05096 0 Loop time of 1.00817 on 1 procs for 838 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 = -375.923412305 -376.050958724 -376.050958724 Force two-norm initial, final = 0.90232 1.22169e-05 Force max component initial, final = 0.536247 6.20966e-06 Final line search alpha, max atom move = 1 6.20966e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89583 | 0.89583 | 0.89583 | 0.0 | 88.86 Neigh | 0.020659 | 0.020659 | 0.020659 | 0.0 | 2.05 Comm | 0.020684 | 0.020684 | 0.020684 | 0.0 | 2.05 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.10 Other | | 0.06985 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17452 ave 17452 max 17452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17452 Ave neighs/atom = 150.448 Neighbor list builds = 39 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291758 -376.0731 -376.0731 -165.88378 268.07146 149.66048 -915.38326 -376.0731 0 1291800 -376.15459 -376.15459 -95.354415 -240.42253 117.9541 -163.59482 -376.15459 0 1291900 -376.16554 -376.16554 -7.9877007 -20.794949 -21.773375 18.605222 -376.16554 0 1292000 -376.16566 -376.16566 0.35801583 -0.62413491 1.3622884 0.33589398 -376.16566 0 1292100 -376.16566 -376.16566 -0.18163681 -0.11286712 -0.34904929 -0.082994012 -376.16566 0 1292200 -376.16566 -376.16566 -0.0052316047 -0.0020030501 -0.0083661449 -0.005325619 -376.16566 0 1292255 -376.16566 -376.16566 0.00032533704 0.0017824621 0.002036626 -0.002843077 -376.16566 0 Loop time of 0.614363 on 1 procs for 497 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 = -376.073098283 -376.165660956 -376.165660956 Force two-norm initial, final = 1.48866 5.52397e-06 Force max component initial, final = 1.18412 3.68324e-06 Final line search alpha, max atom move = 1 3.68324e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5557 | 0.5557 | 0.5557 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015802 | 0.015802 | 0.015802 | 0.0 | 2.57 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.11 Other | | 0.04211 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2668 ave 2668 max 2668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292255 -376.25345 -376.25345 -67.607078 1153.6297 239.13902 -1595.59 -376.25345 0 1292300 -376.33643 -376.33643 2.8747206 54.792786 -70.585118 24.416494 -376.33643 0 1292400 -376.33912 -376.33912 43.199281 95.821362 -25.708926 59.485407 -376.33912 0 1292500 -376.33954 -376.33954 9.338508 -9.6130494 42.093785 -4.4652118 -376.33954 0 1292600 -376.33958 -376.33958 -0.43572878 -0.39079557 -0.26026851 -0.65612226 -376.33958 0 1292700 -376.33958 -376.33958 -0.019559635 -0.017011138 -0.034458431 -0.0072093348 -376.33958 0 1292744 -376.33958 -376.33958 -0.00010821043 2.7016561e-06 -0.00020084767 -0.00012648528 -376.33958 0 Loop time of 0.581856 on 1 procs for 489 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 = -376.253452334 -376.339582584 -376.339582584 Force two-norm initial, final = 2.74862 1.12097e-06 Force max component initial, final = 2.06285 3.40797e-07 Final line search alpha, max atom move = 1 3.40797e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53024 | 0.53024 | 0.53024 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010911 | 0.010911 | 0.010911 | 0.0 | 1.88 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.10 Other | | 0.04001 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292744 -376.35139 -376.35139 26.335666 1432.3039 323.91383 -1677.2107 -376.35139 0 1292800 -376.47072 -376.47072 178.09734 184.62729 79.840859 269.82389 -376.47072 0 1292900 -376.47606 -376.47606 -1.2238048 3.344275 -29.056888 22.041199 -376.47606 0 1293000 -376.48507 -376.48507 -13.41487 49.15215 28.035945 -117.4327 -376.48507 0 1293100 -376.48578 -376.48578 10.672761 14.219629 10.947809 6.8508448 -376.48578 0 1293200 -376.48584 -376.48584 0.72303047 0.0066022386 -0.79532702 2.9578162 -376.48584 0 1293300 -376.48584 -376.48584 -0.020392421 -0.022264187 -0.0018058728 -0.037107204 -376.48584 0 1293400 -376.48584 -376.48584 -0.013576099 -0.026927649 -0.011999075 -0.0018015743 -376.48584 0 1293500 -376.48584 -376.48584 0.0001899602 0.0011233724 0.0001180008 -0.00067149257 -376.48584 0 1293600 -376.48584 -376.48584 -1.6410905e-07 4.2980337e-07 -2.0591045e-06 1.136974e-06 -376.48584 0 1293700 -376.48584 -376.48584 -2.8663738e-07 -2.9277133e-07 -3.616915e-07 -2.054493e-07 -376.48584 0 1293729 -376.48584 -376.48584 -1.9282816e-10 -2.5643558e-09 -2.4863517e-10 2.2345065e-09 -376.48584 0 Loop time of 1.17415 on 1 procs for 985 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 = -376.351393252 -376.485837769 -376.485837769 Force two-norm initial, final = 3.11402 1.04419e-11 Force max component initial, final = 2.16615 3.29592e-12 Final line search alpha, max atom move = 1 3.29592e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0409 | 1.0409 | 1.0409 | 0.0 | 88.65 Neigh | 0.027934 | 0.027934 | 0.027934 | 0.0 | 2.38 Comm | 0.023311 | 0.023311 | 0.023311 | 0.0 | 1.99 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.10 Other | | 0.08066 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17984 ave 17984 max 17984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17984 Ave neighs/atom = 155.034 Neighbor list builds = 51 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293729 -376.49162 -376.49162 -650.58145 300.13233 65.824274 -2317.701 -376.49162 0 1293800 -376.64958 -376.64958 -152.86699 0.61765873 -239.33697 -219.88166 -376.64958 0 1293900 -376.65071 -376.65071 -28.018056 -17.110721 -27.899311 -39.044135 -376.65071 0 1294000 -376.65084 -376.65084 2.2795345 1.7523582 0.30216763 4.7840777 -376.65084 0 1294100 -376.65084 -376.65084 -0.0042971716 -0.011895346 -0.02870079 0.027704621 -376.65084 0 1294200 -376.65084 -376.65084 0.00039279619 0.0075682662 -0.0084639458 0.0020740682 -376.65084 0 1294300 -376.65084 -376.65084 -0.00019069885 0.00027762412 -0.001153535 0.00030381435 -376.65084 0 1294400 -376.65084 -376.65084 -0.0012425924 -0.00072717499 -0.0015582198 -0.0014423824 -376.65084 0 1294500 -376.65084 -376.65084 -3.7538057e-06 -9.7245253e-07 -8.6043974e-06 -1.6845671e-06 -376.65084 0 1294600 -376.65084 -376.65084 1.3063914e-09 -1.7859326e-08 1.8938311e-08 2.8401898e-09 -376.65084 0 1294679 -376.65084 -376.65084 3.4360285e-10 2.0510378e-09 -9.3218545e-10 -8.8043813e-11 -376.65084 0 Loop time of 1.10208 on 1 procs for 950 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 = -376.491617161 -376.650839704 -376.650839704 Force two-norm initial, final = 3.31249 3.83906e-12 Force max component initial, final = 2.98599 2.63906e-12 Final line search alpha, max atom move = 1 2.63906e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0036 | 1.0036 | 1.0036 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 1.91 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.10 Other | | 0.07617 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294679 -376.60912 -376.60912 75.745153 915.03063 572.62478 -1260.4199 -376.60912 0 1294700 -376.79964 -376.79964 -56.892233 -153.10462 -69.476748 51.904667 -376.79964 0 1294800 -376.80721 -376.80721 4.3756322 -4.5378126 7.6776858 9.9870234 -376.80721 0 1294900 -376.80725 -376.80725 -4.5612453 -4.7545102 -4.3964506 -4.532775 -376.80725 0 1295000 -376.80726 -376.80726 -0.40130621 -0.33446874 -0.40691627 -0.46253362 -376.80726 0 1295100 -376.80726 -376.80726 0.1116599 0.086237787 0.26196337 -0.013221453 -376.80726 0 1295200 -376.80726 -376.80726 0.050075897 0.028896291 0.05908066 0.062250741 -376.80726 0 1295300 -376.80726 -376.80726 -0.00097452163 -0.0051718047 0.0014905125 0.00075772732 -376.80726 0 1295400 -376.80726 -376.80726 4.5335719e-05 0.00095880825 -0.0004253827 -0.00039741839 -376.80726 0 1295500 -376.80726 -376.80726 -1.7387363e-08 1.0470451e-07 -1.1429438e-07 -4.2572221e-08 -376.80726 0 1295600 -376.80726 -376.80726 2.8816783e-09 1.4868892e-09 4.333848e-09 2.8242977e-09 -376.80726 0 1295609 -376.80726 -376.80726 -3.4399721e-09 -1.4982926e-08 -2.5060159e-09 7.1690257e-09 -376.80726 0 Loop time of 1.08761 on 1 procs for 930 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 = -376.609118431 -376.807256495 -376.807256495 Force two-norm initial, final = 2.62949 2.19789e-11 Force max component initial, final = 1.62116 1.92721e-11 Final line search alpha, max atom move = 1 1.92721e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99024 | 0.99024 | 0.99024 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021211 | 0.021211 | 0.021211 | 0.0 | 1.95 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.10 Other | | 0.07483 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295609 -376.72571 -376.72571 681.03694 1171.1189 818.28557 53.706398 -376.72571 0 1295700 -376.95133 -376.95133 32.927371 6.4651004 -1.8298876 94.146901 -376.95133 0 1295800 -376.95298 -376.95298 -15.046687 -25.71256 -44.763465 25.335964 -376.95298 0 1295900 -376.95302 -376.95302 -0.77593385 -2.0078426 -1.1817358 0.86177684 -376.95302 0 1296000 -376.95302 -376.95302 0.036309644 0.018902969 0.041664391 0.048361573 -376.95302 0 1296100 -376.95302 -376.95302 0.00018463957 -7.5283147e-05 -0.00019886864 0.0008280705 -376.95302 0 1296200 -376.95302 -376.95302 2.59668e-06 2.9876402e-05 7.5624118e-07 -2.2842603e-05 -376.95302 0 1296296 -376.95302 -376.95302 1.3722075e-08 -1.409026e-07 9.405715e-08 8.801167e-08 -376.95302 0 Loop time of 0.806495 on 1 procs for 687 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 = -376.725709104 -376.953021577 -376.953021577 Force two-norm initial, final = 2.52047 2.92083e-10 Force max component initial, final = 1.50576 1.8138e-10 Final line search alpha, max atom move = 1 1.8138e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73342 | 0.73342 | 0.73342 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016497 | 0.016497 | 0.016497 | 0.0 | 2.05 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.05569 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296296 -376.87993 -376.87993 25.004696 -577.02855 440.68429 211.35835 -376.87993 0 1296300 -377.01173 -377.01173 1865.6994 1408.8558 3666.7007 521.54171 -377.01173 0 1296400 -377.07464 -377.07464 -9.853763 -13.591123 -25.704302 9.7341359 -377.07464 0 1296500 -377.07486 -377.07486 -2.0018468 -1.3291181 1.7934317 -6.469854 -377.07486 0 1296600 -377.07486 -377.07486 0.11721842 -0.29892884 0.3178556 0.3327285 -377.07486 0 1296700 -377.07486 -377.07486 -0.013655288 -0.015931899 -0.01023531 -0.014798656 -377.07486 0 1296763 -377.07486 -377.07486 -0.00015171809 -0.00020360113 -1.0631932e-05 -0.0002409212 -377.07486 0 Loop time of 0.537128 on 1 procs for 467 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 = -376.879930597 -377.07485844 -377.07485844 Force two-norm initial, final = 1.94754 4.13456e-07 Force max component initial, final = 0.742545 3.0937e-07 Final line search alpha, max atom move = 1 3.0937e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48717 | 0.48717 | 0.48717 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010334 | 0.010334 | 0.010334 | 0.0 | 1.92 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.10 Other | | 0.03898 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17782 ave 17782 max 17782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17782 Ave neighs/atom = 153.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296763 -376.9324 -376.9324 499.5797 -762.05834 444.44256 1816.3549 -376.9324 0 1296800 -377.1179 -377.1179 138.14763 2.9878746 209.93889 201.51614 -377.1179 0 1296900 -377.12577 -377.12577 -1.8392045 -17.104469 -12.279109 23.865964 -377.12577 0 1297000 -377.12608 -377.12608 2.7470213 6.3014404 -5.5493134 7.488937 -377.12608 0 1297100 -377.12608 -377.12608 -0.63173304 -0.50023334 0.0026229418 -1.3975887 -377.12608 0 1297200 -377.12608 -377.12608 -0.026483681 -0.02864218 -0.034960758 -0.015848105 -377.12608 0 1297227 -377.12608 -377.12608 0.0013003996 0.0012321632 0.0035015387 -0.00083250314 -377.12608 0 Loop time of 0.519613 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.932404673 -377.126082964 -377.126082964 Force two-norm initial, final = 3.0437 1.00722e-05 Force max component initial, final = 2.33538 4.51001e-06 Final line search alpha, max atom move = 1 4.51001e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46148 | 0.46148 | 0.46148 | 0.0 | 88.81 Neigh | 0.011374 | 0.011374 | 0.011374 | 0.0 | 2.19 Comm | 0.01053 | 0.01053 | 0.01053 | 0.0 | 2.03 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.10 Other | | 0.03561 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2697 ave 2697 max 2697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297227 -376.95092 -376.95092 435.96782 -1002.447 331.48882 1978.8617 -376.95092 0 1297300 -377.0926 -377.0926 -146.08551 -244.38665 -116.93159 -76.938281 -377.0926 0 1297400 -377.09318 -377.09318 5.1715269 0.39998999 -6.1663533 21.280944 -377.09318 0 1297500 -377.0932 -377.0932 0.06377035 -0.98964845 1.2484652 -0.067505712 -377.0932 0 1297600 -377.0932 -377.0932 -0.49486987 -0.31534686 -0.90603367 -0.26322906 -377.0932 0 1297700 -377.0932 -377.0932 -0.00068967727 -4.124544e-05 -0.0012066582 -0.00082112819 -377.0932 0 1297800 -377.0932 -377.0932 2.9900801e-05 3.3619996e-06 5.8955493e-05 2.7384909e-05 -377.0932 0 1297887 -377.0932 -377.0932 -4.397034e-09 -1.2395654e-08 4.5973629e-08 -4.6769077e-08 -377.0932 0 Loop time of 0.776908 on 1 procs for 660 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 = -376.950918914 -377.093200607 -377.093200607 Force two-norm initial, final = 3.20076 1.40359e-10 Force max component initial, final = 2.54626 5.99717e-11 Final line search alpha, max atom move = 1 5.99717e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70728 | 0.70728 | 0.70728 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 1.90 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.10 Other | | 0.05403 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17776 ave 17776 max 17776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17776 Ave neighs/atom = 153.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297887 -376.85411 -376.85411 309.11773 -936.60831 96.455006 1767.5065 -376.85411 0 1297900 -376.95024 -376.95024 31.236609 301.91114 -134.28848 -73.912836 -376.95024 0 1298000 -376.98584 -376.98584 -16.472868 -2.2009521 -5.1639295 -42.053722 -376.98584 0 1298100 -376.98616 -376.98616 -2.1244054 -0.65747986 -5.6011494 -0.11458686 -376.98616 0 1298200 -376.98619 -376.98619 -0.86352327 -0.60800189 -0.54187273 -1.4406952 -376.98619 0 1298300 -376.98619 -376.98619 -0.022698961 -0.22142207 -0.12742582 0.280751 -376.98619 0 1298400 -376.98619 -376.98619 -0.00029779617 -0.0002990431 -0.00026230109 -0.00033204433 -376.98619 0 1298410 -376.98619 -376.98619 -0.0011266131 -0.0015558004 -0.0017055057 -0.0001185332 -376.98619 0 Loop time of 0.605784 on 1 procs for 523 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 = -376.85410578 -376.986185642 -376.986185642 Force two-norm initial, final = 2.85562 2.98864e-06 Force max component initial, final = 2.2731 2.19415e-06 Final line search alpha, max atom move = 1 2.19415e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55152 | 0.55152 | 0.55152 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011799 | 0.011799 | 0.011799 | 0.0 | 1.95 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.10 Other | | 0.04175 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17798 ave 17798 max 17798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17798 Ave neighs/atom = 153.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298410 -376.766 -376.766 408.15687 -1018.512 199.96218 2043.0205 -376.766 0 1298500 -376.89109 -376.89109 -444.61022 -525.9575 -726.27317 -81.59998 -376.89109 0 1298600 -376.89341 -376.89341 -7.3429256 7.6106774 -1.98631 -27.653144 -376.89341 0 1298700 -376.8935 -376.8935 -1.7415326 -2.4165098 -2.3227091 -0.48537892 -376.8935 0 1298800 -376.8935 -376.8935 -2.4033027 -4.5436309 -2.7975886 0.13131147 -376.8935 0 1298900 -376.89351 -376.89351 -0.11357843 0.04082237 -0.29062156 -0.090936101 -376.89351 0 1299000 -376.89351 -376.89351 -0.22789598 -0.12654811 -0.19765002 -0.35948981 -376.89351 0 1299100 -376.89351 -376.89351 -0.084592977 -0.15979319 0.024662313 -0.11864805 -376.89351 0 1299200 -376.89351 -376.89351 -0.0026960652 -0.0010236869 -0.0023604692 -0.0047040395 -376.89351 0 1299266 -376.89351 -376.89351 -0.0020098081 -0.0015064206 -0.0020947436 -0.0024282602 -376.89351 0 Loop time of 0.978135 on 1 procs for 856 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 = -376.766002438 -376.893505135 -376.893505135 Force two-norm initial, final = 3.12015 4.569e-06 Force max component initial, final = 2.62656 3.11871e-06 Final line search alpha, max atom move = 1 3.11871e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88833 | 0.88833 | 0.88833 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018995 | 0.018995 | 0.018995 | 0.0 | 1.94 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.10 Other | | 0.0697 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299266 -376.78877 -376.78877 489.35283 -767.73422 404.78413 1831.0086 -376.78877 0 1299300 -376.85255 -376.85255 -84.961044 -64.256493 -144.34829 -46.27835 -376.85255 0 1299400 -376.87755 -376.87755 40.407065 70.734797 26.285283 24.201115 -376.87755 0 1299500 -376.8779 -376.8779 2.6217803 4.8695333 3.6046787 -0.60887097 -376.8779 0 1299600 -376.87792 -376.87792 0.64005723 0.63401634 0.66275684 0.62339852 -376.87792 0 1299700 -376.87792 -376.87792 0.027431908 0.042428277 -0.028297486 0.068164933 -376.87792 0 1299800 -376.87792 -376.87792 0.096622807 0.14304084 0.053819598 0.093007985 -376.87792 0 1299900 -376.87792 -376.87792 0.00553474 0.0053501964 0.015085405 -0.0038313812 -376.87792 0 1300000 -376.87792 -376.87792 0.00012690529 0.00025178742 -0.0005032923 0.00063222076 -376.87792 0 1300100 -376.87792 -376.87792 -7.8795403e-06 2.1627835e-05 -3.7270581e-05 -7.9958755e-06 -376.87792 0 1300200 -376.87792 -376.87792 1.063052e-08 4.9957491e-09 1.8820218e-08 8.0755918e-09 -376.87792 0 1300300 -376.87792 -376.87792 -1.5512975e-09 -6.1435381e-09 -2.9222422e-09 4.4118877e-09 -376.87792 0 1300311 -376.87792 -376.87792 4.3569556e-09 5.8038684e-09 4.0333147e-09 3.2336838e-09 -376.87792 0 Loop time of 1.21585 on 1 procs for 1045 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 = -376.788767204 -376.877915737 -376.877915737 Force two-norm initial, final = 2.75181 1.02366e-11 Force max component initial, final = 2.35746 7.48518e-12 Final line search alpha, max atom move = 1 7.48518e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1057 | 1.1057 | 1.1057 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023752 | 0.023752 | 0.023752 | 0.0 | 1.95 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.10 Other | | 0.08501 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 152.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300311 -376.87426 -376.87426 527.66994 -46.007 6.0208276 1622.996 -376.87426 0 1300400 -376.92355 -376.92355 -1.3524244 7.175469 6.557479 -17.790221 -376.92355 0 1300500 -376.92416 -376.92416 -7.3737284 2.9221255 -15.032825 -10.010486 -376.92416 0 1300600 -376.92417 -376.92417 0.62709941 0.50746346 0.75803115 0.61580363 -376.92417 0 1300700 -376.92417 -376.92417 -0.071251909 0.028029083 0.074083394 -0.31586821 -376.92417 0 1300800 -376.92417 -376.92417 -0.0030484746 -0.0030926227 -0.0031032942 -0.0029495069 -376.92417 0 1300900 -376.92417 -376.92417 -0.00010812442 -0.00011606706 -0.00021664281 8.3365896e-06 -376.92417 0 1300904 -376.92417 -376.92417 -0.00023120221 -0.00013919578 -0.00017302617 -0.00038138468 -376.92417 0 Loop time of 0.726173 on 1 procs for 593 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 = -376.8742582 -376.92416955 -376.92416955 Force two-norm initial, final = 2.22007 6.24387e-07 Force max component initial, final = 2.09093 4.90853e-07 Final line search alpha, max atom move = 1 4.90853e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66212 | 0.66212 | 0.66212 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013327 | 0.013327 | 0.013327 | 0.0 | 1.84 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.09 Other | | 0.04991 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300904 -376.99624 -376.99624 627.09754 594.39697 8.9533826 1277.9423 -376.99624 0 1301000 -377.03831 -377.03831 -59.707927 -53.808453 -62.274597 -63.040731 -377.03831 0 1301100 -377.03918 -377.03918 -25.541975 -45.900198 -18.586014 -12.139713 -377.03918 0 1301200 -377.03924 -377.03924 -4.6999081 -8.1701349 -8.374791 2.4452016 -377.03924 0 1301300 -377.03925 -377.03925 0.48086009 0.70693442 0.67682756 0.058818289 -377.03925 0 1301400 -377.03925 -377.03925 0.70878069 -0.15694045 1.922528 0.36075454 -377.03925 0 1301500 -377.03925 -377.03925 0.3513294 0.57260802 0.54693524 -0.065555062 -377.03925 0 1301600 -377.03925 -377.03925 0.11741691 0.19425343 0.16804183 -0.010044543 -377.03925 0 1301700 -377.03925 -377.03925 -0.00073756218 0.016201694 -0.025858802 0.0074444223 -377.03925 0 1301760 -377.03925 -377.03925 -0.0025579289 0.0021387574 -0.0068725645 -0.0029399795 -377.03925 0 Loop time of 0.985952 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 = -376.996236491 -377.039253165 -377.039253165 Force two-norm initial, final = 1.95547 1.01187e-05 Force max component initial, final = 1.64719 8.87177e-06 Final line search alpha, max atom move = 1 8.87177e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89427 | 0.89427 | 0.89427 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018887 | 0.018887 | 0.018887 | 0.0 | 1.92 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.11 Other | | 0.07157 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2704 ave 2704 max 2704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301760 -377.06507 -377.06507 746.84328 956.02751 71.036529 1213.4658 -377.06507 0 1301800 -377.11419 -377.11419 116.04028 264.62792 -6.0228059 89.515737 -377.11419 0 1301900 -377.11701 -377.11701 2.3301997 0.1661958 5.0422505 1.7821527 -377.11701 0 1302000 -377.11705 -377.11705 -0.84525882 -0.1804867 -1.371716 -0.98357378 -377.11705 0 1302100 -377.11705 -377.11705 -0.87182113 -0.53313485 -0.92120146 -1.1611271 -377.11705 0 1302200 -377.11705 -377.11705 -0.46014965 0.10717207 -0.63732287 -0.85029814 -377.11705 0 1302300 -377.11705 -377.11705 -0.32730454 -0.2535551 -0.33161329 -0.39674523 -377.11705 0 1302400 -377.11705 -377.11705 -0.23672939 -0.32201082 -0.20421469 -0.18396266 -377.11705 0 1302500 -377.11705 -377.11705 0.14124488 -0.021941844 0.15998507 0.28569143 -377.11705 0 1302600 -377.11705 -377.11705 -0.039246996 -0.027320399 0.040922456 -0.13134305 -377.11705 0 1302700 -377.11705 -377.11705 4.3946911e-05 0.0042150549 -0.0098537259 0.0057705116 -377.11705 0 1302725 -377.11705 -377.11705 3.3206451e-05 -0.0037938107 0.002420412 0.0014730181 -377.11705 0 Loop time of 1.13962 on 1 procs for 965 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.065074997 -377.117054897 -377.117054897 Force two-norm initial, final = 2.11729 7.43869e-06 Force max component initial, final = 1.56619 4.89808e-06 Final line search alpha, max atom move = 1 4.89808e-06 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0393 | 1.0393 | 1.0393 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 1.89 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.10 Other | | 0.07738 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17638 ave 17638 max 17638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17638 Ave neighs/atom = 152.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302725 -377.04203 -377.04203 812.91059 1252.1739 101.23046 1085.3274 -377.04203 0 1302800 -377.10496 -377.10496 -56.586194 -81.574225 -82.024022 -6.1603355 -377.10496 0 1302900 -377.10514 -377.10514 -2.6962465 -1.5194357 -3.8605735 -2.7087303 -377.10514 0 1303000 -377.10515 -377.10515 -0.65223969 -1.9351334 0.77701348 -0.7985991 -377.10515 0 1303100 -377.10515 -377.10515 -0.012279213 -0.086414822 -0.22836333 0.27794052 -377.10515 0 1303200 -377.10515 -377.10515 8.5781943e-05 0.00012352775 -0.00031765962 0.0004514777 -377.10515 0 1303300 -377.10515 -377.10515 -2.1308153e-06 -2.9763829e-06 -7.8888734e-07 -2.6271758e-06 -377.10515 0 1303400 -377.10515 -377.10515 -7.507028e-09 -1.3100297e-08 2.890694e-09 -1.2311481e-08 -377.10515 0 1303404 -377.10515 -377.10515 5.7932167e-11 -2.7105744e-10 3.0730301e-09 -2.6281762e-09 -377.10515 0 Loop time of 0.800825 on 1 procs for 679 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 = -377.042031777 -377.105151503 -377.105151503 Force two-norm initial, final = 2.25757 7.0811e-12 Force max component initial, final = 1.61972 3.98448e-12 Final line search alpha, max atom move = 1 3.98448e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72842 | 0.72842 | 0.72842 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01539 | 0.01539 | 0.01539 | 0.0 | 1.92 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.10 Other | | 0.05606 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17676 ave 17676 max 17676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17676 Ave neighs/atom = 152.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303404 -377.06712 -377.06712 -123.68094 -64.230323 -168.05355 -138.75895 -377.06712 0 1303500 -377.06944 -377.06944 6.5907233 6.8816181 6.5829983 6.3075534 -377.06944 0 1303600 -377.06945 -377.06945 -0.79355915 -1.4135237 -2.3692789 1.4021252 -377.06945 0 1303700 -377.06945 -377.06945 -0.11038251 -0.081309179 -0.079367368 -0.17047098 -377.06945 0 1303800 -377.06945 -377.06945 4.1383557e-06 -4.1477582e-05 -0.00016585553 0.00021974818 -377.06945 0 1303900 -377.06945 -377.06945 -1.9232387e-07 -2.3981131e-06 8.825081e-06 -7.0039395e-06 -377.06945 0 1304000 -377.06945 -377.06945 -5.8584929e-08 -8.7880148e-08 3.569293e-08 -1.2356757e-07 -377.06945 0 1304096 -377.06945 -377.06945 -9.4091167e-12 -4.1488528e-09 4.2715355e-10 3.6934719e-09 -377.06945 0 Loop time of 0.824985 on 1 procs for 692 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 = -377.067118545 -377.069454565 -377.069454565 Force two-norm initial, final = 0.324287 7.69589e-12 Force max component initial, final = 0.2178 5.37728e-12 Final line search alpha, max atom move = 1 5.37728e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75009 | 0.75009 | 0.75009 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017393 | 0.017393 | 0.017393 | 0.0 | 2.11 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.10 Other | | 0.05659 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17678 ave 17678 max 17678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17678 Ave neighs/atom = 152.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304096 -376.84829 -376.84829 629.24475 1253.4753 110.097 524.16191 -376.84829 0 1304100 -376.86156 -376.86156 -532.04778 -441.27619 -2289.8865 1135.0194 -376.86156 0 1304200 -376.95814 -376.95814 12.126742 -4.1465407 19.232139 21.294627 -376.95814 0 1304300 -376.95839 -376.95839 -4.6152345 -0.88081544 -9.1680751 -3.7968129 -376.95839 0 1304400 -376.95839 -376.95839 -0.024994593 -0.010347854 -0.17704201 0.11240609 -376.95839 0 1304500 -376.95839 -376.95839 -0.00053188901 -0.00098409412 0.0015590311 -0.002170604 -376.95839 0 1304600 -376.95839 -376.95839 -4.2244359e-06 -2.8921482e-06 -1.5969523e-06 -8.1842073e-06 -376.95839 0 1304700 -376.95839 -376.95839 1.5708721e-08 1.0198629e-08 9.0451491e-09 2.7882384e-08 -376.95839 0 1304800 -376.95839 -376.95839 6.9823395e-09 1.3869971e-08 4.7550133e-09 2.3220342e-09 -376.95839 0 1304816 -376.95839 -376.95839 -2.8721229e-10 1.1284397e-09 -1.0034046e-09 -9.8667196e-10 -376.95839 0 Loop time of 0.858539 on 1 procs for 720 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 = -376.848285855 -376.958394518 -376.958394518 Force two-norm initial, final = 1.95788 3.33604e-12 Force max component initial, final = 1.62416 1.45957e-12 Final line search alpha, max atom move = 1 1.45957e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7672 | 0.7672 | 0.7672 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015803 | 0.015803 | 0.015803 | 0.0 | 1.84 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.12 Other | | 0.07439 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17634 ave 17634 max 17634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17634 Ave neighs/atom = 152.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304816 -376.59203 -376.59203 491.52829 815.97546 106.58537 552.02404 -376.59203 0 1304900 -376.87648 -376.87648 -2574.0108 -3467.9789 -2792.5094 -1461.544 -376.87648 0 1305000 -377.09386 -377.09386 -5.1301623 -11.145783 -60.962624 56.71792 -377.09386 0 1305100 -377.09992 -377.09992 58.195265 44.243097 86.221664 44.121033 -377.09992 0 1305200 -377.10045 -377.10045 -7.0060487 -3.6430874 -9.7400532 -7.6350054 -377.10045 0 1305300 -377.10048 -377.10048 -0.32913407 -0.78706015 0.92499003 -1.1253321 -377.10048 0 1305400 -377.10049 -377.10049 -0.023626078 0.045056671 0.090158012 -0.20609292 -377.10049 0 1305500 -377.10049 -377.10049 0.031239825 0.032659234 0.024414631 0.036645611 -377.10049 0 1305600 -377.10049 -377.10049 8.7092505e-05 0.00098323343 -0.00049960495 -0.00022235096 -377.10049 0 1305700 -377.10049 -377.10049 2.8535429e-08 -6.2232485e-07 2.5927286e-07 4.4865827e-07 -377.10049 0 1305800 -377.10049 -377.10049 -1.1139633e-08 -1.2164377e-08 -9.2242224e-09 -1.2030299e-08 -377.10049 0 1305805 -377.10049 -377.10049 1.4366198e-08 2.2849328e-08 2.6219518e-08 -5.9702525e-09 -377.10049 0 Loop time of 1.20562 on 1 procs for 989 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 = -376.59203278 -377.100490917 -377.100490917 Force two-norm initial, final = 1.66678 4.96902e-11 Force max component initial, final = 1.05845 3.38706e-11 Final line search alpha, max atom move = 1 3.38706e-11 Iterations, force evaluations = 989 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0478 | 1.0478 | 1.0478 | 0.0 | 86.91 Neigh | 0.04924 | 0.04924 | 0.04924 | 0.0 | 4.08 Comm | 0.026388 | 0.026388 | 0.026388 | 0.0 | 2.19 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.09 Other | | 0.08086 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17806 ave 17806 max 17806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17806 Ave neighs/atom = 153.5 Neighbor list builds = 92 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305805 -376.72041 -376.72041 687.6565 563.59669 70.433653 1428.9391 -376.72041 0 1305900 -376.92767 -376.92767 -23.129131 -9.3859313 -89.433828 29.432366 -376.92767 0 1306000 -376.92876 -376.92876 -1.2471872 5.8908253 4.4456098 -14.077997 -376.92876 0 1306100 -376.92884 -376.92884 -6.7287631 -5.7366306 -7.4215059 -7.0281528 -376.92884 0 1306200 -376.92885 -376.92885 -0.46860089 -0.5775048 -0.46524992 -0.36304795 -376.92885 0 1306300 -376.92885 -376.92885 -0.032690906 -0.028637336 -0.045969667 -0.023465715 -376.92885 0 1306400 -376.92885 -376.92885 -0.0057934285 -0.013739581 -0.0077748607 0.0041341565 -376.92885 0 1306500 -376.92885 -376.92885 -0.0045337575 0.0086231815 -0.014694253 -0.0075302007 -376.92885 0 1306600 -376.92885 -376.92885 -4.4239667e-08 -4.6384778e-07 -3.2388143e-07 6.5501021e-07 -376.92885 0 1306700 -376.92885 -376.92885 1.0630745e-08 1.0452862e-08 1.5269992e-08 6.1693793e-09 -376.92885 0 1306783 -376.92885 -376.92885 2.0536005e-09 7.9200445e-11 4.0579909e-09 2.0236101e-09 -376.92885 0 Loop time of 1.145 on 1 procs for 978 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 = -376.720405008 -376.928848384 -376.928848384 Force two-norm initial, final = 2.41628 6.86202e-12 Force max component initial, final = 1.8445 5.23925e-12 Final line search alpha, max atom move = 1 5.23925e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0435 | 1.0435 | 1.0435 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022979 | 0.022979 | 0.022979 | 0.0 | 2.01 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.10 Other | | 0.07717 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306783 -376.44687 -376.44687 681.29495 -306.59118 180.88512 2169.5909 -376.44687 0 1306800 -376.65099 -376.65099 -93.655889 -162.96546 -69.030635 -48.971569 -376.65099 0 1306900 -376.65933 -376.65933 17.633754 26.090625 21.187649 5.6229876 -376.65933 0 1307000 -376.65942 -376.65942 -1.0723313 -1.7623892 -2.4417053 0.98710069 -376.65942 0 1307100 -376.65943 -376.65943 -0.54478956 -0.74424525 -0.31336433 -0.57675911 -376.65943 0 1307200 -376.65943 -376.65943 -0.0052053514 -0.0057450736 0.0035191717 -0.013390152 -376.65943 0 1307298 -376.65943 -376.65943 -4.1076661e-05 -0.00017133213 -4.7988043e-05 9.6090188e-05 -376.65943 0 Loop time of 0.60441 on 1 procs for 515 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.446871814 -376.659425641 -376.659425641 Force two-norm initial, final = 3.2501 2.64326e-07 Force max component initial, final = 2.80105 2.21722e-07 Final line search alpha, max atom move = 1 2.21722e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54443 | 0.54443 | 0.54443 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0116 | 0.0116 | 0.0116 | 0.0 | 1.92 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.10 Other | | 0.04768 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17692 ave 17692 max 17692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17692 Ave neighs/atom = 152.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307298 -376.10252 -376.10252 1223.4811 -265.74933 513.15109 3423.0417 -376.10252 0 1307300 -376.12134 -376.12134 -27.430139 -84.482849 604.05626 -601.86383 -376.12134 0 1307400 -376.3025 -376.3025 24.547377 -15.098002 80.922424 7.8177086 -376.3025 0 1307500 -376.30281 -376.30281 1.2886653 5.2208628 2.9843122 -4.3391791 -376.30281 0 1307600 -376.30287 -376.30287 2.4385356 0.81881543 1.8530643 4.6437272 -376.30287 0 1307700 -376.30287 -376.30287 0.041845321 -0.002937318 0.036524191 0.091949089 -376.30287 0 1307800 -376.30287 -376.30287 -3.155711e-05 -0.0002726744 0.00040262981 -0.00022462674 -376.30287 0 1307900 -376.30287 -376.30287 -2.0737179e-06 9.5193281e-06 -1.9821788e-05 4.0813067e-06 -376.30287 0 1308000 -376.30287 -376.30287 1.3748742e-07 1.5035301e-07 1.6917125e-07 9.2937991e-08 -376.30287 0 1308020 -376.30287 -376.30287 3.7525973e-10 -1.1944724e-08 8.7421495e-09 4.3283534e-09 -376.30287 0 Loop time of 0.847077 on 1 procs for 722 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 = -376.102521207 -376.302865872 -376.302865872 Force two-norm initial, final = 4.77708 4.08381e-11 Force max component initial, final = 4.42422 1.54812e-11 Final line search alpha, max atom move = 1 1.54812e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77015 | 0.77015 | 0.77015 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016321 | 0.016321 | 0.016321 | 0.0 | 1.93 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.11 Other | | 0.05955 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2700 ave 2700 max 2700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308020 -375.78853 -375.78853 1572.8497 242.47421 850.61072 3625.4641 -375.78853 0 1308100 -376.09166 -376.09166 185.93623 262.18241 129.33711 166.28916 -376.09166 0 1308200 -376.10805 -376.10805 33.553282 -5.3945765 59.530904 46.52352 -376.10805 0 1308300 -376.10826 -376.10826 -3.2746289 -1.5653763 2.9342359 -11.192746 -376.10826 0 1308400 -376.10829 -376.10829 -1.1758972 -0.60028162 -1.4678646 -1.4595453 -376.10829 0 1308500 -376.1083 -376.1083 -0.019776674 0.016359205 -0.088236744 0.012547519 -376.1083 0 1308600 -376.1083 -376.1083 -0.010790523 -0.0059222468 -0.023160844 -0.0032884794 -376.1083 0 1308700 -376.1083 -376.1083 -0.0045083957 -0.0033309716 -0.0072170674 -0.0029771481 -376.1083 0 1308800 -376.1083 -376.1083 -3.7516938e-05 -3.3318917e-05 -4.5238554e-05 -3.3993345e-05 -376.1083 0 1308812 -376.1083 -376.1083 -3.8928828e-07 -9.3973668e-07 -9.7209774e-07 7.4396958e-07 -376.1083 0 Loop time of 0.964158 on 1 procs for 792 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 = -375.788528471 -376.108295053 -376.108295053 Force two-norm initial, final = 5.08147 1.48049e-08 Force max component initial, final = 4.69671 4.90607e-09 Final line search alpha, max atom move = 1 4.90607e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84574 | 0.84574 | 0.84574 | 0.0 | 87.72 Neigh | 0.030289 | 0.030289 | 0.030289 | 0.0 | 3.14 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 2.01 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.09 Other | | 0.06771 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2694 ave 2694 max 2694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308812 -375.84135 -375.84135 868.58369 -66.672339 551.39508 2121.0283 -375.84135 0 1308900 -375.96311 -375.96311 5.1801252 -7.5849938 11.658775 11.466594 -375.96311 0 1309000 -375.96322 -375.96322 0.089993826 -1.64467 -1.5879625 3.5026139 -375.96322 0 1309100 -375.96322 -375.96322 0.21159967 0.12886703 0.30761197 0.19832 -375.96322 0 1309200 -375.96322 -375.96322 -0.051395398 -0.037658948 -0.087887988 -0.028639258 -375.96322 0 1309300 -375.96322 -375.96322 5.5208081e-05 0.00011760759 9.1188759e-05 -4.3172107e-05 -375.96322 0 1309321 -375.96322 -375.96322 0.00024759504 0.00040598798 0.00028606051 5.0736639e-05 -375.96322 0 Loop time of 0.603371 on 1 procs for 509 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 = -375.841353892 -375.96322242 -375.96322242 Force two-norm initial, final = 3.1637 8.73358e-07 Force max component initial, final = 2.7543 5.27805e-07 Final line search alpha, max atom move = 1 5.27805e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54994 | 0.54994 | 0.54994 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011365 | 0.011365 | 0.011365 | 0.0 | 1.88 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.10 Other | | 0.04137 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17508 ave 17508 max 17508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17508 Ave neighs/atom = 150.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309321 -375.7598 -375.7598 914.91991 485.6858 704.4175 1554.6564 -375.7598 0 1309400 -375.8596 -375.8596 -73.64741 -98.523741 -87.153597 -35.264891 -375.8596 0 1309500 -375.85981 -375.85981 0.075153808 0.37941172 -0.16050479 0.0065544877 -375.85981 0 1309600 -375.85981 -375.85981 -0.0015587062 -0.002143781 -0.0020171886 -0.00051514901 -375.85981 0 1309693 -375.85981 -375.85981 -5.8779268e-07 3.1805288e-06 -1.7263161e-06 -3.2175908e-06 -375.85981 0 Loop time of 0.427898 on 1 procs for 372 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.759800695 -375.859812314 -375.859812314 Force two-norm initial, final = 2.59292 3.12143e-08 Force max component initial, final = 2.02138 1.26836e-08 Final line search alpha, max atom move = 1 1.26836e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38848 | 0.38848 | 0.38848 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082994 | 0.0082994 | 0.0082994 | 0.0 | 1.94 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.10 Other | | 0.03064 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17524 ave 17524 max 17524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17524 Ave neighs/atom = 151.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309693 -375.63518 -375.63518 928.75387 1378.8358 497.00976 910.41603 -375.63518 0 1309700 -375.69874 -375.69874 -66.841747 -218.74825 -65.343047 83.566055 -375.69874 0 1309800 -375.74588 -375.74588 15.486002 23.781489 -2.4342942 25.110812 -375.74588 0 1309900 -375.74607 -375.74607 0.28660731 1.7006405 -0.85180472 0.01098612 -375.74607 0 1310000 -375.74607 -375.74607 0.054281816 0.097380825 0.028386205 0.037078419 -375.74607 0 1310100 -375.74607 -375.74607 1.3050771e-05 3.8314818e-05 -5.3782963e-05 5.4620459e-05 -375.74607 0 1310200 -375.74607 -375.74607 -3.7679818e-09 7.2932793e-09 -5.783663e-09 -1.2813562e-08 -375.74607 0 1310269 -375.74607 -375.74607 -4.2692575e-09 -4.7163486e-09 -4.6647112e-09 -3.4267125e-09 -375.74607 0 Loop time of 0.660115 on 1 procs for 576 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 = -375.635180598 -375.746070928 -375.746070928 Force two-norm initial, final = 2.47651 1.05389e-11 Force max component initial, final = 1.79579 6.12889e-12 Final line search alpha, max atom move = 1 6.12889e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60049 | 0.60049 | 0.60049 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012793 | 0.012793 | 0.012793 | 0.0 | 1.94 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.11 Other | | 0.04603 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17520 ave 17520 max 17520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17520 Ave neighs/atom = 151.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310269 -375.43563 -375.43563 947.08292 2006.7541 511.71068 322.78401 -375.43563 0 1310300 -375.56915 -375.56915 -320.11444 -378.94473 -543.17144 -38.227141 -375.56915 0 1310400 -375.57758 -375.57758 -25.034473 -7.8748083 -32.991823 -34.236788 -375.57758 0 1310500 -375.57801 -375.57801 -0.15539113 -4.9335999 8.8084388 -4.3410122 -375.57801 0 1310600 -375.57802 -375.57802 0.29923474 -0.073007085 -0.074686779 1.0453981 -375.57802 0 1310700 -375.57803 -375.57803 0.22719336 0.18655257 0.14536228 0.34966524 -375.57803 0 1310746 -375.57803 -375.57803 -0.025283912 -0.020969816 -0.029608805 -0.025273115 -375.57803 0 Loop time of 0.544715 on 1 procs for 477 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 = -375.435632836 -375.578025332 -375.578025332 Force two-norm initial, final = 2.90947 6.33105e-05 Force max component initial, final = 2.6168 3.86406e-05 Final line search alpha, max atom move = 1 3.86406e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4945 | 0.4945 | 0.4945 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010848 | 0.010848 | 0.010848 | 0.0 | 1.99 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.10 Other | | 0.03874 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17554 ave 17554 max 17554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17554 Ave neighs/atom = 151.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310746 -375.212 -375.212 823.5592 1974.4696 248.90997 247.29806 -375.212 0 1310800 -375.41466 -375.41466 44.096892 78.755208 75.164729 -21.629262 -375.41466 0 1310900 -375.42252 -375.42252 32.859443 7.9782454 47.333209 43.266876 -375.42252 0 1311000 -375.42266 -375.42266 -7.0714722 -8.3397287 -4.5880541 -8.2866337 -375.42266 0 1311100 -375.42267 -375.42267 -1.2692547 -0.44651677 -1.5465575 -1.81469 -375.42267 0 1311200 -375.42267 -375.42267 -0.00017286259 0.028841584 -0.019333937 -0.010026235 -375.42267 0 1311300 -375.42267 -375.42267 -7.4277244e-05 7.961177e-05 -0.00020438461 -9.8058891e-05 -375.42267 0 1311392 -375.42267 -375.42267 -1.8443194e-06 3.3043301e-05 -2.375928e-05 -1.4816979e-05 -375.42267 0 Loop time of 0.75345 on 1 procs for 646 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 = -375.212001114 -375.422667199 -375.422667199 Force two-norm initial, final = 2.9049 6.16451e-08 Force max component initial, final = 2.57717 4.30538e-08 Final line search alpha, max atom move = 1 4.30538e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68135 | 0.68135 | 0.68135 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015136 | 0.015136 | 0.015136 | 0.0 | 2.01 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.10 Other | | 0.05609 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17604 ave 17604 max 17604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17604 Ave neighs/atom = 151.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311392 -375.11978 -375.11978 541.12429 1301.2255 47.383389 274.76394 -375.11978 0 1311400 -375.2646 -375.2646 553.44459 0.47872492 539.17229 1120.6827 -375.2646 0 1311500 -375.3374 -375.3374 13.765552 8.8953148 8.3104574 24.090883 -375.3374 0 1311600 -375.33837 -375.33837 0.46528466 0.46215745 -0.37239163 1.3060882 -375.33837 0 1311700 -375.33838 -375.33838 -0.44357932 -0.57508801 -1.0449153 0.28926539 -375.33838 0 1311800 -375.33838 -375.33838 0.001098781 0.005631266 0.01327269 -0.015607613 -375.33838 0 1311900 -375.33838 -375.33838 0.00010845117 0.00053818207 -0.00035584802 0.00014301948 -375.33838 0 1312000 -375.33838 -375.33838 2.1386744e-08 -3.637008e-07 2.3160175e-07 1.9625929e-07 -375.33838 0 1312096 -375.33838 -375.33838 1.9539257e-08 4.4766945e-08 1.3805943e-08 4.4883553e-11 -375.33838 0 Loop time of 0.80294 on 1 procs for 704 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.119781726 -375.338375947 -375.338375947 Force two-norm initial, final = 2.34387 6.15741e-11 Force max component initial, final = 1.6986 5.84898e-11 Final line search alpha, max atom move = 1 5.84898e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72571 | 0.72571 | 0.72571 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01542 | 0.01542 | 0.01542 | 0.0 | 1.92 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.10 Other | | 0.06086 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312096 -375.08558 -375.08558 -177.07671 -269.75817 -175.73339 -85.738568 -375.08558 0 1312100 -375.21593 -375.21593 -573.67053 13.913431 -844.68997 -890.23505 -375.21593 0 1312200 -375.28298 -375.28298 -20.689571 -53.223799 -17.725739 8.8808261 -375.28298 0 1312300 -375.28417 -375.28417 -1.3386741 1.1328441 4.4069803 -9.5558467 -375.28417 0 1312400 -375.28424 -375.28424 0.24699318 0.61422249 1.6188199 -1.4920629 -375.28424 0 1312500 -375.28425 -375.28425 -0.80391219 -0.17003439 -0.65890351 -1.5827987 -375.28425 0 1312600 -375.28425 -375.28425 -0.26031735 -0.49036851 -0.33888301 0.048299465 -375.28425 0 1312700 -375.28425 -375.28425 -0.039162881 -0.039127061 -0.077773442 -0.00058814129 -375.28425 0 1312800 -375.28425 -375.28425 -0.010320722 0.040853923 0.14096962 -0.2127857 -375.28425 0 1312861 -375.28425 -375.28425 -0.0023437686 -0.0019607923 -0.002869344 -0.0022011694 -375.28425 0 Loop time of 0.887283 on 1 procs for 765 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 = -375.085578274 -375.284248485 -375.284248485 Force two-norm initial, final = 1.77986 5.56456e-06 Force max component initial, final = 1.0966 3.74365e-06 Final line search alpha, max atom move = 1 3.74365e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80853 | 0.80853 | 0.80853 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016723 | 0.016723 | 0.016723 | 0.0 | 1.88 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.10 Other | | 0.06102 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17506 ave 17506 max 17506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17506 Ave neighs/atom = 150.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312861 -375.10393 -375.10393 -52.975128 -32.131478 -61.024614 -65.769291 -375.10393 0 1312900 -375.25276 -375.25276 223.90905 331.37619 120.05593 220.29503 -375.25276 0 1313000 -375.25949 -375.25949 -16.344442 4.9796796 -33.044093 -20.968914 -375.25949 0 1313100 -375.25982 -375.25982 -5.4250808 0.73786993 -6.3578637 -10.655249 -375.25982 0 1313200 -375.25984 -375.25984 -0.12881555 0.10290936 -0.45954714 -0.029808857 -375.25984 0 1313300 -375.25984 -375.25984 0.061561433 0.058744409 0.084787033 0.041152856 -375.25984 0 1313400 -375.25984 -375.25984 -1.0233973e-05 7.1613619e-07 -4.7476793e-05 1.6058739e-05 -375.25984 0 1313500 -375.25984 -375.25984 -1.4122696e-05 -1.5373171e-05 -1.512342e-05 -1.1871497e-05 -375.25984 0 1313526 -375.25984 -375.25984 1.595141e-06 2.3707835e-06 -6.4327351e-08 2.4789667e-06 -375.25984 0 Loop time of 0.791995 on 1 procs for 665 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 = -375.103932088 -375.25984379 -375.25984379 Force two-norm initial, final = 1.70746 4.51957e-09 Force max component initial, final = 1.08418 3.2291e-09 Final line search alpha, max atom move = 1 3.2291e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71576 | 0.71576 | 0.71576 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020064 | 0.020064 | 0.020064 | 0.0 | 2.53 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.11 Other | | 0.05519 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17486 ave 17486 max 17486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17486 Ave neighs/atom = 150.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313526 -375.06886 -375.06886 244.86674 289.79339 -243.22763 688.03446 -375.06886 0 1313600 -375.21288 -375.21288 -83.930354 2.8769609 -180.11953 -74.548495 -375.21288 0 1313700 -375.2136 -375.2136 -9.8597472 -5.9473918 -21.904925 -1.7269246 -375.2136 0 1313800 -375.21378 -375.21378 0.4253277 2.9823111 -4.1302198 2.4238918 -375.21378 0 1313900 -375.21378 -375.21378 0.10175842 0.092263458 0.0661668 0.14684501 -375.21378 0 1314000 -375.21378 -375.21378 -0.003494932 -0.0017696473 -0.0047950195 -0.0039201293 -375.21378 0 1314100 -375.21378 -375.21378 0.00018179294 0.0001115517 0.00029357848 0.00014024863 -375.21378 0 1314200 -375.21378 -375.21378 -1.7925878e-06 -1.8405239e-06 -2.0679787e-06 -1.4692607e-06 -375.21378 0 1314300 -375.21378 -375.21378 -1.9992179e-08 -1.5286149e-08 -2.990589e-08 -1.4784499e-08 -375.21378 0 1314369 -375.21378 -375.21378 -6.8723811e-09 -3.8126193e-10 -4.1404822e-09 -1.6095399e-08 -375.21378 0 Loop time of 0.971932 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 = -375.068861325 -375.213782372 -375.213782372 Force two-norm initial, final = 1.89497 2.33689e-11 Force max component initial, final = 0.932607 2.09865e-11 Final line search alpha, max atom move = 1 2.09865e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88531 | 0.88531 | 0.88531 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018451 | 0.018451 | 0.018451 | 0.0 | 1.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.10 Other | | 0.06706 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17502 ave 17502 max 17502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17502 Ave neighs/atom = 150.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314369 -375.00211 -375.00211 274.61764 390.28517 -459.93103 893.49877 -375.00211 0 1314400 -375.14826 -375.14826 21.01876 105.23385 -175.06199 132.88442 -375.14826 0 1314500 -375.15448 -375.15448 21.063836 33.435678 4.0908481 25.664982 -375.15448 0 1314600 -375.15533 -375.15533 19.017774 3.2794535 23.641627 30.132242 -375.15533 0 1314700 -375.15602 -375.15602 16.508246 -1.519443 36.406683 14.637498 -375.15602 0 1314800 -375.15703 -375.15703 14.612155 -40.799988 52.454346 32.182106 -375.15703 0 1314900 -375.22156 -375.22156 1038.914 803.76343 1921.509 391.46975 -375.22156 0 1315000 -375.34031 -375.34031 46.500793 98.366517 25.132483 16.003379 -375.34031 0 1315100 -375.34376 -375.34376 26.276717 48.0746 11.887239 18.868312 -375.34376 0 1315200 -375.34411 -375.34411 -26.168372 -29.618482 -39.080064 -9.806568 -375.34411 0 1315300 -375.34417 -375.34417 -1.7179878 -1.8952539 -1.3181931 -1.9405164 -375.34417 0 1315400 -375.34417 -375.34417 -0.65966431 -1.0012674 -0.37984252 -0.59788298 -375.34417 0 1315500 -375.34417 -375.34417 -0.29376986 -0.18038924 -0.41939794 -0.28152241 -375.34417 0 1315600 -375.34417 -375.34417 -0.00076460371 0.0079291073 -0.010007579 -0.00021533989 -375.34417 0 1315660 -375.34417 -375.34417 0.00024538458 -0.00042902898 -0.00078866439 0.0019538471 -375.34417 0 Loop time of 1.56212 on 1 procs for 1291 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 = -375.002109226 -375.344171372 -375.344171372 Force two-norm initial, final = 2.08361 3.07169e-06 Force max component initial, final = 1.16883 2.56576e-06 Final line search alpha, max atom move = 1 2.56576e-06 Iterations, force evaluations = 1291 2581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3722 | 1.3722 | 1.3722 | 0.0 | 87.84 Neigh | 0.048883 | 0.048883 | 0.048883 | 0.0 | 3.13 Comm | 0.031256 | 0.031256 | 0.031256 | 0.0 | 2.00 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.10 Other | | 0.108 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 88 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315660 -375.40996 -375.40996 -302.54065 550.34748 -639.19325 -818.77617 -375.40996 0 1315700 -375.59163 -375.59163 -205.55944 56.867971 -323.70204 -349.84426 -375.59163 0 1315800 -375.59753 -375.59753 -5.8113431 -12.211789 2.2818614 -7.5041016 -375.59753 0 1315900 -375.59888 -375.59888 0.65627913 1.8083152 -2.5713907 2.7319129 -375.59888 0 1316000 -375.59889 -375.59889 -0.13774515 -0.13723034 -0.13571829 -0.14028682 -375.59889 0 1316100 -375.59889 -375.59889 0.0017594037 -0.015399917 -0.0041846981 0.024862827 -375.59889 0 1316200 -375.59889 -375.59889 -0.00029762169 -0.00017188089 -0.00045814399 -0.00026284018 -375.59889 0 1316230 -375.59889 -375.59889 3.7478319e-05 5.8711368e-05 2.8333306e-05 2.5390282e-05 -375.59889 0 Loop time of 0.679292 on 1 procs for 570 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 = -375.409960086 -375.598886778 -375.598886778 Force two-norm initial, final = 2.231 9.50317e-08 Force max component initial, final = 1.06106 7.59059e-08 Final line search alpha, max atom move = 1 7.59059e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61968 | 0.61968 | 0.61968 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01251 | 0.01251 | 0.01251 | 0.0 | 1.84 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.10 Other | | 0.0463 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316230 -375.63962 -375.63962 56.494132 638.60284 -359.32434 -109.7961 -375.63962 0 1316300 -375.8454 -375.8454 -46.926841 -11.571205 -90.175766 -39.033552 -375.8454 0 1316400 -375.84841 -375.84841 15.281413 15.642737 2.123324 28.078178 -375.84841 0 1316500 -375.84852 -375.84852 -3.124221 -0.44471326 -3.0219136 -5.906036 -375.84852 0 1316600 -375.84852 -375.84852 0.26421112 -2.1982086 2.9384187 0.052423337 -375.84852 0 1316700 -375.84852 -375.84852 0.00027209331 0.011476118 -0.016712866 0.0060530279 -375.84852 0 1316800 -375.84852 -375.84852 -7.2965993e-05 -0.00045679789 0.00050499102 -0.00026709111 -375.84852 0 1316802 -375.84852 -375.84852 -0.0015286662 -0.0017608935 -0.0014445825 -0.0013805225 -375.84852 0 Loop time of 0.663162 on 1 procs for 572 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 = -375.639616799 -375.848524203 -375.848524203 Force two-norm initial, final = 1.87096 3.5384e-06 Force max component initial, final = 0.826871 2.2764e-06 Final line search alpha, max atom move = 1 2.2764e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60544 | 0.60544 | 0.60544 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012789 | 0.012789 | 0.012789 | 0.0 | 1.93 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.10 Other | | 0.04418 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316802 -375.88882 -375.88882 207.92038 267.08213 -146.46275 503.14177 -375.88882 0 1316900 -376.11433 -376.11433 -18.806724 -37.123396 -39.655807 20.359032 -376.11433 0 1317000 -376.11631 -376.11631 42.571962 30.194623 38.105408 59.415854 -376.11631 0 1317100 -376.11654 -376.11654 0.0011132834 -0.28944917 -0.25650234 0.54929137 -376.11654 0 1317200 -376.11655 -376.11655 0.4321773 0.57401595 0.50104243 0.22147354 -376.11655 0 1317300 -376.11655 -376.11655 0.0059246617 0.018898486 -0.014056752 0.01293225 -376.11655 0 1317400 -376.11655 -376.11655 -0.00024839046 -0.0030978271 -0.00056137451 0.0029140302 -376.11655 0 1317500 -376.11655 -376.11655 -8.7031941e-05 -0.00036901673 -1.1726055e-05 0.00011964697 -376.11655 0 1317600 -376.11655 -376.11655 -3.3806874e-07 9.6775888e-07 7.6278958e-07 -2.7447547e-06 -376.11655 0 1317700 -376.11655 -376.11655 1.7610798e-09 2.3862293e-09 3.3339253e-09 -4.3691514e-10 -376.11655 0 1317712 -376.11655 -376.11655 -2.0564194e-09 -1.7437319e-09 -3.6811904e-09 -7.4433578e-10 -376.11655 0 Loop time of 1.07856 on 1 procs for 910 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 = -375.888822273 -376.116545285 -376.116545285 Force two-norm initial, final = 1.77367 6.54467e-12 Force max component initial, final = 0.650733 4.764e-12 Final line search alpha, max atom move = 1 4.764e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98554 | 0.98554 | 0.98554 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019364 | 0.019364 | 0.019364 | 0.0 | 1.80 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.10 Other | | 0.07242 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17624 ave 17624 max 17624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17624 Ave neighs/atom = 151.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317712 -376.19423 -376.19423 -96.003206 -786.82002 -115.40588 614.21628 -376.19423 0 1317800 -376.37121 -376.37121 -125.25506 -53.552462 -195.53592 -126.67679 -376.37121 0 1317900 -376.373 -376.373 -29.52974 -32.977973 -19.391575 -36.219671 -376.373 0 1318000 -376.37309 -376.37309 -1.6051777 -2.5203623 0.3956866 -2.6908574 -376.37309 0 1318100 -376.37309 -376.37309 0.078948381 0.021415241 0.43232299 -0.21689309 -376.37309 0 1318200 -376.37309 -376.37309 -0.082338872 -0.039718444 -0.13741279 -0.069885386 -376.37309 0 1318300 -376.37309 -376.37309 -0.0022870926 -0.0029433525 -0.0063610577 0.0024431323 -376.37309 0 1318400 -376.37309 -376.37309 -3.694036e-05 0.00014319333 -0.0003311608 7.7146389e-05 -376.37309 0 1318446 -376.37309 -376.37309 4.8014629e-07 -6.2970057e-06 2.564849e-06 5.1725956e-06 -376.37309 0 Loop time of 0.896925 on 1 procs for 734 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 = -376.194234625 -376.373091438 -376.373091438 Force two-norm initial, final = 1.86069 1.54564e-08 Force max component initial, final = 1.01727 8.15315e-09 Final line search alpha, max atom move = 1 8.15315e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80549 | 0.80549 | 0.80549 | 0.0 | 89.81 Neigh | 0.012542 | 0.012542 | 0.012542 | 0.0 | 1.40 Comm | 0.018008 | 0.018008 | 0.018008 | 0.0 | 2.01 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.09 Other | | 0.05986 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17790 ave 17790 max 17790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17790 Ave neighs/atom = 153.362 Neighbor list builds = 22 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318446 -376.40699 -376.40699 -90.650347 -1241.8507 36.866535 933.03316 -376.40699 0 1318500 -376.52623 -376.52623 -46.322168 -85.033685 -70.834282 16.901461 -376.52623 0 1318600 -376.52805 -376.52805 -14.002169 -8.0962781 -25.317201 -8.593028 -376.52805 0 1318700 -376.52819 -376.52819 1.8091486 -5.3591863 12.637408 -1.8507762 -376.52819 0 1318800 -376.5282 -376.5282 -0.3242384 -0.088374885 0.56838958 -1.4527299 -376.5282 0 1318900 -376.5282 -376.5282 0.0069252865 0.056360297 -0.032447468 -0.0031369697 -376.5282 0 1319000 -376.5282 -376.5282 3.8214132e-05 -0.00060798111 0.00029039767 0.00043222583 -376.5282 0 1319100 -376.5282 -376.5282 3.1534061e-05 8.2126211e-05 -9.0036724e-06 2.1479643e-05 -376.5282 0 1319200 -376.5282 -376.5282 8.7364435e-08 -1.3732641e-07 1.3435693e-07 2.6506279e-07 -376.5282 0 1319249 -376.5282 -376.5282 -2.86974e-08 -2.3196028e-08 -5.0193682e-08 -1.270249e-08 -376.5282 0 Loop time of 0.926408 on 1 procs for 803 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 = -376.406992805 -376.528200056 -376.528200056 Force two-norm initial, final = 2.25051 8.0079e-11 Force max component initial, final = 1.60552 6.48729e-11 Final line search alpha, max atom move = 1 6.48729e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84247 | 0.84247 | 0.84247 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018086 | 0.018086 | 0.018086 | 0.0 | 1.95 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.10 Other | | 0.06474 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17688 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 152.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319249 -376.48709 -376.48709 -195.35253 -1162.9723 100.56699 476.34768 -376.48709 0 1319300 -376.56624 -376.56624 -128.40866 -227.09038 -54.982492 -103.15311 -376.56624 0 1319400 -376.56708 -376.56708 -26.463704 -27.458401 0.88141132 -52.814122 -376.56708 0 1319500 -376.5672 -376.5672 -0.91825963 -2.6034747 -0.19301592 0.041711769 -376.5672 0 1319600 -376.56722 -376.56722 1.0120108 2.2085486 -0.27304715 1.100531 -376.56722 0 1319700 -376.56722 -376.56722 0.8594675 0.76504563 0.78659978 1.0267571 -376.56722 0 1319800 -376.56722 -376.56722 -0.11375998 -0.068099065 -0.17850355 -0.094677329 -376.56722 0 1319839 -376.56722 -376.56722 0.0081599579 -0.0050877877 -0.0026614382 0.0322291 -376.56722 0 Loop time of 0.687343 on 1 procs for 590 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 = -376.487088437 -376.567220068 -376.567220068 Force two-norm initial, final = 1.82462 5.18026e-05 Force max component initial, final = 1.50339 4.1555e-05 Final line search alpha, max atom move = 1 4.1555e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62544 | 0.62544 | 0.62544 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012967 | 0.012967 | 0.012967 | 0.0 | 1.89 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.10 Other | | 0.04813 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2686 ave 2686 max 2686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17712 ave 17712 max 17712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17712 Ave neighs/atom = 152.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319839 -376.55521 -376.55521 -547.22989 -1287.9404 -11.934444 -341.81479 -376.55521 0 1319900 -376.62974 -376.62974 -50.520211 -45.295477 -26.743374 -79.521781 -376.62974 0 1320000 -376.63053 -376.63053 5.6260207 6.6726571 14.17725 -3.9718448 -376.63053 0 1320100 -376.63063 -376.63063 6.4500237 7.9574211 -0.63461561 12.027266 -376.63063 0 1320200 -376.63063 -376.63063 -0.77511948 -2.0577056 -1.3150673 1.0474145 -376.63063 0 1320300 -376.63063 -376.63063 0.022821154 0.023932722 0.022232835 0.022297904 -376.63063 0 1320394 -376.63063 -376.63063 0.00017619023 -0.00030098557 0.00058807423 0.00024148204 -376.63063 0 Loop time of 0.641154 on 1 procs for 555 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 = -376.555211382 -376.630631126 -376.630631126 Force two-norm initial, final = 1.90881 1.82357e-06 Force max component initial, final = 1.66231 7.56661e-07 Final line search alpha, max atom move = 1 7.56661e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58003 | 0.58003 | 0.58003 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013064 | 0.013064 | 0.013064 | 0.0 | 2.04 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.11 Other | | 0.04728 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320394 -376.72245 -376.72245 -512.51798 -508.02251 -79.444699 -950.08673 -376.72245 0 1320400 -376.76048 -376.76048 333.07347 128.38862 383.80548 487.02631 -376.76048 0 1320500 -376.8041 -376.8041 -70.618422 -81.690734 -52.383095 -77.781437 -376.8041 0 1320600 -376.80452 -376.80452 0.059463278 -19.462863 3.0347226 16.60653 -376.80452 0 1320700 -376.8046 -376.8046 1.7168989 1.4118716 1.7634072 1.9754178 -376.8046 0 1320800 -376.8046 -376.8046 -0.20653367 -0.12574274 -0.273512 -0.22034627 -376.8046 0 1320900 -376.8046 -376.8046 -0.009755922 0.0040309291 -0.022866425 -0.01043227 -376.8046 0 1320967 -376.8046 -376.8046 0.00019190886 -0.00041130328 -0.00019486352 0.0011818934 -376.8046 0 Loop time of 0.685558 on 1 procs for 573 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.722453809 -376.804598421 -376.804598421 Force two-norm initial, final = 1.65009 1.7275e-06 Force max component initial, final = 1.22317 1.52072e-06 Final line search alpha, max atom move = 1 1.52072e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62542 | 0.62542 | 0.62542 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012559 | 0.012559 | 0.012559 | 0.0 | 1.83 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.10 Other | | 0.0468 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320967 -377.032 -377.032 -451.95358 542.30244 -105.27368 -1792.8895 -377.032 0 1321000 -377.09615 -377.09615 49.656386 33.279974 92.471295 23.217888 -377.09615 0 1321100 -377.10048 -377.10048 -4.7650632 -2.7808632 -11.551212 0.036885296 -377.10048 0 1321200 -377.1008 -377.1008 0.016996197 0.59244157 -0.55357056 0.012117578 -377.1008 0 1321300 -377.10081 -377.10081 0.41204052 0.79877908 0.23295454 0.20438794 -377.10081 0 1321400 -377.10081 -377.10081 0.0020157221 0.013724258 -0.012941631 0.0052645395 -377.10081 0 1321500 -377.10081 -377.10081 -0.00012404806 -0.0014440868 -0.0035049697 0.0045769123 -377.10081 0 1321600 -377.10081 -377.10081 -0.00016048883 -0.0019607446 0.00093578653 0.00054349158 -377.10081 0 1321700 -377.10081 -377.10081 -1.1320476e-05 -1.1538149e-05 -1.0198496e-05 -1.2224784e-05 -377.10081 0 1321730 -377.10081 -377.10081 2.0274171e-08 6.2437154e-08 -8.29132e-08 8.1298558e-08 -377.10081 0 Loop time of 0.899174 on 1 procs for 763 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 = -377.031996598 -377.100809756 -377.100809756 Force two-norm initial, final = 2.57702 1.15113e-09 Force max component initial, final = 2.30126 4.04191e-10 Final line search alpha, max atom move = 1 4.04191e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82038 | 0.82038 | 0.82038 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016418 | 0.016418 | 0.016418 | 0.0 | 1.83 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.10 Other | | 0.06129 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17844 ave 17844 max 17844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17844 Ave neighs/atom = 153.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321730 -377.29381 -377.29381 -309.16203 1703.3643 -37.008859 -2593.8415 -377.29381 0 1321800 -377.41608 -377.41608 -4.1255534 -8.0038992 -4.588948 0.21618701 -377.41608 0 1321900 -377.41835 -377.41835 -45.962475 -63.52988 0.062995334 -74.42054 -377.41835 0 1322000 -377.41869 -377.41869 -8.9157364 -17.958605 -6.4276285 -2.3609757 -377.41869 0 1322100 -377.4187 -377.4187 0.19329423 0.074614367 0.17855067 0.32671767 -377.4187 0 1322200 -377.4187 -377.4187 -0.0092655568 0.009603134 -0.015894523 -0.021505281 -377.4187 0 1322300 -377.4187 -377.4187 -0.02523081 -0.049836754 -0.011903778 -0.013951897 -377.4187 0 1322314 -377.4187 -377.4187 -0.0075344057 -0.0051901409 -0.007247974 -0.010165102 -377.4187 0 Loop time of 0.76054 on 1 procs for 584 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 = -377.293808871 -377.418698048 -377.418698048 Force two-norm initial, final = 4.09996 1.94114e-05 Force max component initial, final = 3.32408 1.31032e-05 Final line search alpha, max atom move = 1 1.31032e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64752 | 0.64752 | 0.64752 | 0.0 | 85.14 Neigh | 0.047905 | 0.047905 | 0.047905 | 0.0 | 6.30 Comm | 0.016289 | 0.016289 | 0.016289 | 0.0 | 2.14 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.09 Other | | 0.04804 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17488 ave 17488 max 17488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17488 Ave neighs/atom = 150.759 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322314 -377.49351 -377.49351 54.96113 2658.4304 9.0660009 -2502.613 -377.49351 0 1322400 -377.67675 -377.67675 64.958561 56.115164 65.988188 72.772332 -377.67675 0 1322500 -377.67861 -377.67861 -7.2431754 1.0377655 -14.202606 -8.564686 -377.67861 0 1322600 -377.67887 -377.67887 -4.4276638 -10.200273 7.0844342 -10.167153 -377.67887 0 1322700 -377.67889 -377.67889 -0.1358562 -0.37306604 -0.24136944 0.20686689 -377.67889 0 1322800 -377.67889 -377.67889 0.0019063216 0.016351174 -0.019074288 0.0084420786 -377.67889 0 1322900 -377.67889 -377.67889 1.1557149e-05 -1.3726783e-05 -8.9521329e-07 4.9293442e-05 -377.67889 0 1323000 -377.67889 -377.67889 -1.5244423e-07 7.0374634e-07 1.356421e-07 -1.2967211e-06 -377.67889 0 1323078 -377.67889 -377.67889 2.5764432e-09 3.9805192e-08 -4.3354528e-10 -3.1642317e-08 -377.67889 0 Loop time of 0.935015 on 1 procs for 764 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 = -377.4935099 -377.678890542 -377.678890542 Force two-norm initial, final = 4.80884 6.91949e-11 Force max component initial, final = 3.40068 5.07301e-11 Final line search alpha, max atom move = 1 5.07301e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81827 | 0.81827 | 0.81827 | 0.0 | 87.51 Neigh | 0.034481 | 0.034481 | 0.034481 | 0.0 | 3.69 Comm | 0.018382 | 0.018382 | 0.018382 | 0.0 | 1.97 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.10 Other | | 0.06282 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323078 -377.59153 -377.59153 472.07372 2669.7054 223.77528 -1477.2595 -377.59153 0 1323100 -377.79528 -377.79528 -750.2934 -1099.3778 -328.93363 -822.56881 -377.79528 0 1323200 -377.81604 -377.81604 -1.6297488 18.512327 -27.637033 4.2354595 -377.81604 0 1323300 -377.81627 -377.81627 -1.6917388 0.58745849 -1.4160553 -4.2466196 -377.81627 0 1323400 -377.81632 -377.81632 -0.74242698 -0.83208221 -0.98735361 -0.40784513 -377.81632 0 1323500 -377.81632 -377.81632 0.016558646 0.017324119 0.01303206 0.019319758 -377.81632 0 1323600 -377.81632 -377.81632 4.5685366e-05 0.00020282231 0.00021165365 -0.00027741987 -377.81632 0 1323700 -377.81632 -377.81632 -3.2070187e-06 -3.2286539e-06 -2.2377974e-06 -4.1546049e-06 -377.81632 0 1323800 -377.81632 -377.81632 -4.9780814e-10 -2.2480393e-08 1.1255781e-08 9.7311871e-09 -377.81632 0 1323888 -377.81632 -377.81632 6.2043098e-09 1.1122543e-10 8.4958909e-09 1.0005813e-08 -377.81632 0 Loop time of 0.965716 on 1 procs for 810 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 = -377.591534579 -377.816324889 -377.816324889 Force two-norm initial, final = 4.12302 1.73117e-11 Force max component initial, final = 3.4147 1.28408e-11 Final line search alpha, max atom move = 1 1.28408e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87939 | 0.87939 | 0.87939 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017563 | 0.017563 | 0.017563 | 0.0 | 1.82 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.10 Other | | 0.06765 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323888 -377.50782 -377.50782 1297.8061 2846.6505 850.91748 195.85045 -377.50782 0 1323900 -377.70346 -377.70346 -80.457022 -265.61072 482.83845 -458.5988 -377.70346 0 1324000 -377.74271 -377.74271 -44.586908 -119.91728 -38.743138 24.899694 -377.74271 0 1324100 -377.74355 -377.74355 -7.5855353 0.53578598 -2.8139839 -20.478408 -377.74355 0 1324200 -377.74363 -377.74363 1.9705169 3.9051549 1.6557741 0.35062174 -377.74363 0 1324300 -377.74364 -377.74364 0.060756174 0.0027393905 0.22365242 -0.044123286 -377.74364 0 1324400 -377.74364 -377.74364 0.0039349745 -0.014502899 0.039360802 -0.013052979 -377.74364 0 1324500 -377.74364 -377.74364 0.0023335669 0.0027613725 0.0013451067 0.0028942214 -377.74364 0 1324573 -377.74364 -377.74364 -0.00069847132 -0.00037258845 -0.0010177952 -0.00070503036 -377.74364 0 Loop time of 0.803955 on 1 procs for 685 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.507821908 -377.743635173 -377.743635173 Force two-norm initial, final = 4.08532 2.11027e-06 Force max component initial, final = 3.64576 1.30686e-06 Final line search alpha, max atom move = 1 1.30686e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73492 | 0.73492 | 0.73492 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014679 | 0.014679 | 0.014679 | 0.0 | 1.83 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.10 Other | | 0.05341 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17908 ave 17908 max 17908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17908 Ave neighs/atom = 154.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324573 -377.11406 -377.11406 1715.8777 2080.307 1686.3265 1380.9995 -377.11406 0 1324600 -377.36673 -377.36673 183.55048 257.20181 251.85365 41.595976 -377.36673 0 1324700 -377.37946 -377.37946 -12.334492 67.736321 -55.168762 -49.571035 -377.37946 0 1324800 -377.38308 -377.38308 25.138525 10.678997 34.806067 29.930511 -377.38308 0 1324900 -377.3833 -377.3833 -2.5349333 9.6639377 -0.42206849 -16.846669 -377.3833 0 1325000 -377.38331 -377.38331 0.53481642 0.33449438 1.0065615 0.26339338 -377.38331 0 1325100 -377.38331 -377.38331 0.46871667 0.50793981 -0.042985913 0.9411961 -377.38331 0 1325200 -377.38331 -377.38331 0.27827781 0.27174958 0.48085737 0.082226482 -377.38331 0 1325300 -377.38331 -377.38331 -0.029439317 -0.024625057 -0.0048841556 -0.058808738 -377.38331 0 1325400 -377.38331 -377.38331 0.0015102363 0.0011035903 0.0015652894 0.0018618292 -377.38331 0 1325500 -377.38331 -377.38331 -3.1133995e-05 -9.7781658e-06 -2.4677687e-05 -5.8946131e-05 -377.38331 0 1325505 -377.38331 -377.38331 1.0528643e-06 -1.4125266e-05 -7.1360898e-06 2.4419949e-05 -377.38331 0 Loop time of 1.12139 on 1 procs for 932 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 = -377.114063236 -377.383309908 -377.383309908 Force two-norm initial, final = 4.24484 3.90854e-08 Force max component initial, final = 2.67114 3.14046e-08 Final line search alpha, max atom move = 1 3.14046e-08 Iterations, force evaluations = 932 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0212 | 1.0212 | 1.0212 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022953 | 0.022953 | 0.022953 | 0.0 | 2.05 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.10 Other | | 0.07586 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17880 ave 17880 max 17880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17880 Ave neighs/atom = 154.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325505 -376.5389 -376.5389 2285.5449 1415.3497 2111.4659 3329.8192 -376.5389 0 1325600 -376.90527 -376.90527 -12.498281 2.2494081 -43.948541 4.2042887 -376.90527 0 1325700 -376.91338 -376.91338 -24.883287 -1.5953242 -53.427246 -19.62729 -376.91338 0 1325800 -376.91374 -376.91374 -0.0024754552 0.69340427 -1.743306 1.0424753 -376.91374 0 1325900 -376.91375 -376.91375 -0.33211825 -0.63108192 -0.013921958 -0.35135087 -376.91375 0 1326000 -376.91375 -376.91375 -0.46799612 -0.58501163 -0.4671858 -0.35179093 -376.91375 0 1326100 -376.91375 -376.91375 -0.20168447 -0.13905428 -0.26902012 -0.19697901 -376.91375 0 1326200 -376.91375 -376.91375 -0.21088715 -0.086324251 -0.3147174 -0.23161981 -376.91375 0 1326290 -376.91375 -376.91375 -0.0011359277 -0.011574349 0.0016765266 0.0064900394 -376.91375 0 Loop time of 0.942257 on 1 procs for 785 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 = -376.538900745 -376.913747848 -376.913747848 Force two-norm initial, final = 5.82669 1.74412e-05 Force max component initial, final = 4.27485 1.48776e-05 Final line search alpha, max atom move = 1 1.48776e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85788 | 0.85788 | 0.85788 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017504 | 0.017504 | 0.017504 | 0.0 | 1.86 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.10 Other | | 0.06583 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17896 ave 17896 max 17896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17896 Ave neighs/atom = 154.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326290 -376.20991 -376.20991 2386.3012 878.61564 1865.8377 4414.4503 -376.20991 0 1326300 -376.48885 -376.48885 509.66264 2574.9087 -1833.7872 787.86641 -376.48885 0 1326400 -376.60934 -376.60934 -108.36539 -17.497247 -187.94126 -119.65768 -376.60934 0 1326500 -376.61449 -376.61449 15.054965 8.7932555 13.382565 22.989074 -376.61449 0 1326600 -376.61455 -376.61455 2.31794 0.26645349 4.9292461 1.7581203 -376.61455 0 1326700 -376.61455 -376.61455 -0.014999458 -0.030974479 0.003512419 -0.017536315 -376.61455 0 1326800 -376.61455 -376.61455 -0.0014230106 -0.000231486 -0.0012637032 -0.0027738426 -376.61455 0 1326900 -376.61455 -376.61455 -2.5377135e-05 5.9840126e-05 -0.0001188172 -1.7154327e-05 -376.61455 0 1326996 -376.61455 -376.61455 9.0315663e-06 8.1242184e-06 1.0656118e-05 8.3143627e-06 -376.61455 0 Loop time of 0.879818 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.209909427 -376.614551299 -376.614551299 Force two-norm initial, final = 6.68835 2.04354e-08 Force max component initial, final = 5.67438 1.3757e-08 Final line search alpha, max atom move = 1 1.3757e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76721 | 0.76721 | 0.76721 | 0.0 | 87.20 Neigh | 0.036717 | 0.036717 | 0.036717 | 0.0 | 4.17 Comm | 0.017546 | 0.017546 | 0.017546 | 0.0 | 1.99 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.10 Other | | 0.05736 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17910 ave 17910 max 17910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17910 Ave neighs/atom = 154.397 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326996 -376.2073 -376.2073 1369.5735 -463.47517 823.89127 3748.3045 -376.2073 0 1327000 -376.27126 -376.27126 -2152.7569 -310.76619 -5725.9834 -421.5211 -376.27126 0 1327100 -376.48584 -376.48584 -17.251238 -32.76243 -30.803843 11.812558 -376.48584 0 1327200 -376.48893 -376.48893 -6.3737149 -7.4993082 -5.9171317 -5.7047048 -376.48893 0 1327300 -376.48896 -376.48896 -2.0899579 -2.7698224 -4.6429857 1.1429343 -376.48896 0 1327400 -376.48896 -376.48896 0.093708057 0.076393075 0.10520735 0.099523751 -376.48896 0 1327500 -376.48896 -376.48896 -0.00012603638 -0.00017441034 -0.00018911652 -1.4582275e-05 -376.48896 0 1327517 -376.48896 -376.48896 0.00036539181 0.0003401688 0.00042730707 0.00032869955 -376.48896 0 Loop time of 0.632454 on 1 procs for 521 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 = -376.207297709 -376.488957015 -376.488957015 Force two-norm initial, final = 5.38876 9.60733e-07 Force max component initial, final = 4.83152 5.52849e-07 Final line search alpha, max atom move = 1 5.52849e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55477 | 0.55477 | 0.55477 | 0.0 | 87.72 Neigh | 0.021937 | 0.021937 | 0.021937 | 0.0 | 3.47 Comm | 0.012718 | 0.012718 | 0.012718 | 0.0 | 2.01 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.09 Other | | 0.04232 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17918 ave 17918 max 17918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17918 Ave neighs/atom = 154.466 Neighbor list builds = 42 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327517 -376.27471 -376.27471 806.7244 -547.13767 39.373313 2927.9376 -376.27471 0 1327600 -376.4256 -376.4256 -31.611695 -117.97 110.71842 -87.583506 -376.4256 0 1327700 -376.42896 -376.42896 -19.100852 -2.1799904 -33.134445 -21.98812 -376.42896 0 1327800 -376.42907 -376.42907 1.6344271 -0.41932578 1.9935167 3.3290905 -376.42907 0 1327900 -376.42909 -376.42909 -0.12009517 1.5238862 -0.40497043 -1.4792013 -376.42909 0 1328000 -376.42909 -376.42909 0.04282434 0.13134324 0.021399837 -0.02427006 -376.42909 0 1328100 -376.42909 -376.42909 0.13307938 0.10161438 0.13379638 0.1638274 -376.42909 0 1328200 -376.42909 -376.42909 0.033502057 0.03293306 0.038666479 0.028906632 -376.42909 0 1328300 -376.42909 -376.42909 -0.000680065 -0.04426058 -0.0034407887 0.045661174 -376.42909 0 1328400 -376.42909 -376.42909 1.9655794e-05 -7.9632924e-05 -4.5807532e-05 0.00018440784 -376.42909 0 1328480 -376.42909 -376.42909 -1.577185e-06 1.3040333e-05 2.7488555e-05 -4.5260443e-05 -376.42909 0 Loop time of 1.14385 on 1 procs for 963 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 = -376.274712977 -376.429091642 -376.429091642 Force two-norm initial, final = 4.14939 7.05583e-08 Force max component initial, final = 3.78369 5.82999e-08 Final line search alpha, max atom move = 1 5.82999e-08 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0274 | 1.0274 | 1.0274 | 0.0 | 89.82 Neigh | 0.014892 | 0.014892 | 0.014892 | 0.0 | 1.30 Comm | 0.022937 | 0.022937 | 0.022937 | 0.0 | 2.01 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.10 Other | | 0.07735 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17408 ave 17408 max 17408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17408 Ave neighs/atom = 150.069 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328480 -376.23955 -376.23955 -25.620169 -1202.23 -440.26787 1565.6373 -376.23955 0 1328500 -376.31476 -376.31476 -359.5955 -342.39128 -946.34856 209.95334 -376.31476 0 1328600 -376.3229 -376.3229 -2.3119071 -7.2451279 -5.1904856 5.4998923 -376.3229 0 1328700 -376.32306 -376.32306 4.5463139 -4.2382053 6.3332899 11.543857 -376.32306 0 1328800 -376.32306 -376.32306 1.2615366 0.85472026 1.8001262 1.1297633 -376.32306 0 1328900 -376.32307 -376.32307 -0.053448082 0.14243995 -0.17682394 -0.12596025 -376.32307 0 1329000 -376.32307 -376.32307 -0.0058549033 -0.01017293 -0.014777983 0.007386203 -376.32307 0 1329100 -376.32307 -376.32307 -0.0062658186 -0.0070428901 -0.0039337334 -0.0078208322 -376.32307 0 1329126 -376.32307 -376.32307 -0.0028065714 0.0024755637 -0.0044822426 -0.0064130352 -376.32307 0 Loop time of 0.770479 on 1 procs for 646 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 = -376.239547357 -376.323065248 -376.323065248 Force two-norm initial, final = 2.83562 1.17335e-05 Force max component initial, final = 2.02719 8.29242e-06 Final line search alpha, max atom move = 1 8.29242e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70189 | 0.70189 | 0.70189 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014556 | 0.014556 | 0.014556 | 0.0 | 1.89 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.10 Other | | 0.05309 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329126 -376.09943 -376.09943 -197.73119 -1065.345 -402.41593 874.56736 -376.09943 0 1329200 -376.16097 -376.16097 -14.890335 -122.21481 52.052908 25.490899 -376.16097 0 1329300 -376.1617 -376.1617 2.4975159 6.3560903 -6.0496513 7.1861087 -376.1617 0 1329400 -376.16173 -376.16173 1.5609417 -0.02247332 2.9967462 1.7085521 -376.16173 0 1329500 -376.16174 -376.16174 -1.871874 -1.7181812 -0.64654948 -3.2508914 -376.16174 0 1329600 -376.16174 -376.16174 0.092492769 0.10471231 0.13124957 0.041516424 -376.16174 0 1329700 -376.16174 -376.16174 0.0092194753 0.002236673 0.022112532 0.0033092207 -376.16174 0 1329800 -376.16174 -376.16174 0.00099716365 0.00046628683 0.00030063334 0.0022245708 -376.16174 0 1329900 -376.16174 -376.16174 -3.3150108e-05 -5.9689412e-05 0.00015437824 -0.00019413915 -376.16174 0 1330000 -376.16174 -376.16174 -3.4241734e-09 7.0122082e-10 -3.6947771e-09 -7.2789639e-09 -376.16174 0 1330050 -376.16174 -376.16174 -1.8737684e-09 -2.5704367e-09 -1.8015453e-09 -1.2493232e-09 -376.16174 0 Loop time of 1.082 on 1 procs for 924 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 = -376.099426064 -376.161736917 -376.161736917 Force two-norm initial, final = 2.02744 5.30699e-12 Force max component initial, final = 1.3789 3.32742e-12 Final line search alpha, max atom move = 1 3.32742e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98321 | 0.98321 | 0.98321 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020755 | 0.020755 | 0.020755 | 0.0 | 1.92 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.10 Other | | 0.0768 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2660 ave 2660 max 2660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 151.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330050 -375.8917 -375.8917 -2.3449002 -278.74694 37.537873 234.17437 -375.8917 0 1330100 -375.98233 -375.98233 229.87144 193.07483 262.07529 234.4642 -375.98233 0 1330200 -375.98964 -375.98964 -4.1042657 16.102031 -48.190966 19.776139 -375.98964 0 1330300 -375.99021 -375.99021 -0.53710704 3.8798162 -3.9779628 -1.5131745 -375.99021 0 1330400 -375.99022 -375.99022 1.0255171 0.72776572 1.0256309 1.3231548 -375.99022 0 1330500 -375.99023 -375.99023 0.0049269314 0.0022467086 0.012644746 -0.00011066073 -375.99023 0 1330600 -375.99023 -375.99023 0.00015436387 0.00024238918 0.00045513989 -0.00023443746 -375.99023 0 1330700 -375.99023 -375.99023 4.4742338e-06 8.3404712e-06 8.7634911e-06 -3.681261e-06 -375.99023 0 1330800 -375.99023 -375.99023 -2.9825066e-08 4.106188e-07 -3.0722443e-07 -1.9286958e-07 -375.99023 0 1330900 -375.99023 -375.99023 8.9372182e-09 1.0275998e-08 8.0242894e-09 8.5113674e-09 -375.99023 0 1330938 -375.99023 -375.99023 1.0387925e-09 -3.3091341e-09 7.5593308e-09 -1.1338192e-09 -375.99023 0 Loop time of 1.03188 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 = -375.891700733 -375.990225195 -375.990225195 Force two-norm initial, final = 0.798466 1.20341e-11 Force max component initial, final = 0.360568 9.7716e-12 Final line search alpha, max atom move = 1 9.7716e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9373 | 0.9373 | 0.9373 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019799 | 0.019799 | 0.019799 | 0.0 | 1.92 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.10 Other | | 0.07352 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17694 ave 17694 max 17694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17694 Ave neighs/atom = 152.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330938 -375.79892 -375.79892 -8.3211957 407.59579 339.94543 -772.50481 -375.79892 0 1331000 -376.00223 -376.00223 -258.44024 -245.3328 -534.91534 4.9274299 -376.00223 0 1331100 -376.01957 -376.01957 20.007816 28.002625 30.242407 1.7784143 -376.01957 0 1331200 -376.01999 -376.01999 -14.450167 -3.6690302 -22.87798 -16.80349 -376.01999 0 1331300 -376.02002 -376.02002 -0.21939433 0.055762147 0.057584824 -0.77152995 -376.02002 0 1331400 -376.02002 -376.02002 -0.58037846 -0.40656508 -0.90677901 -0.4277913 -376.02002 0 1331500 -376.02002 -376.02002 -0.014348034 0.025450423 -0.0062169768 -0.062277549 -376.02002 0 1331600 -376.02002 -376.02002 0.0022471131 0.0019808584 0.0059125991 -0.0011521182 -376.02002 0 1331700 -376.02002 -376.02002 4.4947302e-06 2.4055456e-05 -4.6510785e-05 3.593952e-05 -376.02002 0 1331800 -376.02002 -376.02002 2.994362e-09 9.0484092e-09 1.3895084e-09 -1.4548317e-09 -376.02002 0 1331824 -376.02002 -376.02002 7.6370513e-09 1.6591723e-08 9.1305836e-09 -2.8111529e-09 -376.02002 0 Loop time of 1.0664 on 1 procs for 886 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 = -375.798916715 -376.020023413 -376.020023413 Force two-norm initial, final = 1.45468 2.59951e-11 Force max component initial, final = 0.999393 2.14586e-11 Final line search alpha, max atom move = 1 2.14586e-11 Iterations, force evaluations = 886 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94603 | 0.94603 | 0.94603 | 0.0 | 88.71 Neigh | 0.026096 | 0.026096 | 0.026096 | 0.0 | 2.45 Comm | 0.02073 | 0.02073 | 0.02073 | 0.0 | 1.94 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.10 Other | | 0.07227 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17502 ave 17502 max 17502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17502 Ave neighs/atom = 150.879 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331824 -376.09184 -376.09184 -138.16124 807.98697 150.93351 -1373.4042 -376.09184 0 1331900 -376.17598 -376.17598 -26.191744 -64.01912 -35.051808 20.495697 -376.17598 0 1332000 -376.177 -376.177 -4.2741082 -7.8822215 -1.4198118 -3.5202913 -376.177 0 1332100 -376.17702 -376.17702 0.18941018 -0.64001633 0.7586532 0.44959367 -376.17702 0 1332200 -376.17702 -376.17702 -0.05843747 -0.03313526 -0.1320821 -0.010095052 -376.17702 0 1332300 -376.17702 -376.17702 -0.0043421999 -0.0031170004 -0.0052005756 -0.0047090237 -376.17702 0 1332400 -376.17702 -376.17702 -1.121203e-05 -1.797402e-05 -1.4072176e-05 -1.5898953e-06 -376.17702 0 1332500 -376.17702 -376.17702 2.360938e-08 1.2221256e-08 -4.2190639e-07 4.8051327e-07 -376.17702 0 1332598 -376.17702 -376.17702 1.4066252e-08 2.1828262e-08 3.219483e-08 -1.1824337e-08 -376.17702 0 Loop time of 0.908157 on 1 procs for 774 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 = -376.091839833 -376.177024399 -376.177024399 Force two-norm initial, final = 2.26064 5.29412e-11 Force max component initial, final = 1.77692 4.15802e-11 Final line search alpha, max atom move = 1 4.15802e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82957 | 0.82957 | 0.82957 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016787 | 0.016787 | 0.016787 | 0.0 | 1.85 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.10 Other | | 0.06073 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332598 -376.22737 -376.22737 -83.241663 1288.7539 249.20727 -1787.6861 -376.22737 0 1332600 -376.23746 -376.23746 -829.00777 -907.79943 -1049.672 -529.55189 -376.23746 0 1332700 -376.33081 -376.33081 49.142344 34.76538 57.483944 55.177707 -376.33081 0 1332800 -376.33161 -376.33161 0.38997755 -1.641441 5.2129486 -2.4015749 -376.33161 0 1332900 -376.33164 -376.33164 0.9345594 0.82649068 1.2123247 0.76486286 -376.33164 0 1333000 -376.33164 -376.33164 0.0016536609 0.015218631 -0.0024470847 -0.0078105635 -376.33164 0 1333100 -376.33164 -376.33164 3.5749628e-07 -9.2802506e-06 2.0092325e-05 -9.7395851e-06 -376.33164 0 1333200 -376.33164 -376.33164 1.510852e-06 1.1344711e-06 2.0441488e-06 1.353936e-06 -376.33164 0 1333300 -376.33164 -376.33164 1.8097031e-09 -6.5387757e-09 3.2609349e-09 8.70695e-09 -376.33164 0 1333378 -376.33164 -376.33164 -1.9707067e-09 -1.9139019e-09 -2.8424406e-09 -1.1557776e-09 -376.33164 0 Loop time of 0.931278 on 1 procs for 780 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 = -376.227373615 -376.331643034 -376.331643034 Force two-norm initial, final = 3.06538 5.17944e-12 Force max component initial, final = 2.31041 3.66726e-12 Final line search alpha, max atom move = 1 3.66726e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84694 | 0.84694 | 0.84694 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020682 | 0.020682 | 0.020682 | 0.0 | 2.22 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.10 Other | | 0.06256 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333378 -376.30664 -376.30664 -221.92015 1005.8264 313.75677 -1985.3436 -376.30664 0 1333400 -376.45532 -376.45532 733.43319 1405.1279 699.60526 95.566402 -376.45532 0 1333500 -376.49156 -376.49156 30.128618 45.53205 43.844133 1.0096705 -376.49156 0 1333600 -376.49404 -376.49404 -45.095657 -45.337424 -40.207907 -49.741639 -376.49404 0 1333700 -376.49422 -376.49422 -0.1517905 0.1089565 2.1336499 -2.6979779 -376.49422 0 1333800 -376.49423 -376.49423 -0.047241388 -0.070370687 0.21227843 -0.28363191 -376.49423 0 1333900 -376.49423 -376.49423 0.00076919929 0.00050973097 0.00088477028 0.00091309662 -376.49423 0 1333968 -376.49423 -376.49423 5.039689e-07 1.7163552e-05 6.277883e-06 -2.1929529e-05 -376.49423 0 Loop time of 0.754248 on 1 procs for 590 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.306639339 -376.494228175 -376.494228175 Force two-norm initial, final = 3.18344 4.59472e-08 Force max component initial, final = 2.56275 2.8366e-08 Final line search alpha, max atom move = 1 2.8366e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63826 | 0.63826 | 0.63826 | 0.0 | 84.62 Neigh | 0.043622 | 0.043622 | 0.043622 | 0.0 | 5.78 Comm | 0.015235 | 0.015235 | 0.015235 | 0.0 | 2.02 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.09 Other | | 0.0563 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333968 -376.47504 -376.47504 -252.94109 532.69921 447.65705 -1739.1795 -376.47504 0 1334000 -376.64818 -376.64818 -187.44256 -86.347829 -438.03347 -37.946391 -376.64818 0 1334100 -376.6536 -376.6536 -9.6934925 3.7703501 -36.123604 3.2727768 -376.6536 0 1334200 -376.65364 -376.65364 0.26668362 0.3413436 0.31957394 0.13913332 -376.65364 0 1334300 -376.65364 -376.65364 -0.037440319 -0.049592506 -0.0323942 -0.030334251 -376.65364 0 1334400 -376.65364 -376.65364 -0.00046474733 -0.00050552344 -0.00088209831 -6.6202452e-06 -376.65364 0 1334424 -376.65364 -376.65364 -1.6139597e-05 -2.1326191e-05 1.3594241e-05 -4.0686839e-05 -376.65364 0 Loop time of 0.535754 on 1 procs for 456 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 = -376.475043234 -376.653638036 -376.653638036 Force two-norm initial, final = 2.82347 6.58439e-08 Force max component initial, final = 2.23899 5.24171e-08 Final line search alpha, max atom move = 1 5.24171e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48311 | 0.48311 | 0.48311 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096645 | 0.0096645 | 0.0096645 | 0.0 | 1.80 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.10 Other | | 0.04234 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334424 -376.58707 -376.58707 447.97491 1150.4239 620.91855 -427.41777 -376.58707 0 1334500 -376.8037 -376.8037 -96.953227 10.293927 -187.13661 -114.017 -376.8037 0 1334600 -376.80585 -376.80585 3.7907335 5.3939913 0.39158109 5.5866282 -376.80585 0 1334700 -376.80599 -376.80599 -1.8780519 -2.1499066 3.5523268 -7.0365759 -376.80599 0 1334800 -376.806 -376.806 -0.15832662 -0.62206758 -0.15624644 0.30333415 -376.806 0 1334900 -376.806 -376.806 -0.021092351 -0.035832298 -0.020167346 -0.007277408 -376.806 0 1335000 -376.806 -376.806 -0.0037980465 0.00043534414 -0.0077441682 -0.0040853155 -376.806 0 1335100 -376.806 -376.806 -0.00069532416 -0.00076452726 -0.00041763767 -0.00090380755 -376.806 0 1335200 -376.806 -376.806 -1.8230841e-07 1.7776777e-06 -6.1229041e-07 -1.7123126e-06 -376.806 0 1335290 -376.806 -376.806 1.0154439e-09 2.508277e-10 2.0086917e-09 7.8681234e-10 -376.806 0 Loop time of 1.03119 on 1 procs for 866 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 = -376.587067673 -376.806001869 -376.806001869 Force two-norm initial, final = 2.40311 3.23447e-12 Force max component initial, final = 1.47974 2.585e-12 Final line search alpha, max atom move = 1 2.585e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94264 | 0.94264 | 0.94264 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018772 | 0.018772 | 0.018772 | 0.0 | 1.82 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.10 Other | | 0.06864 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335290 -376.75201 -376.75201 249.04683 92.780348 551.19717 103.16298 -376.75201 0 1335300 -376.93487 -376.93487 609.41528 226.85335 915.64885 685.74363 -376.93487 0 1335400 -376.951 -376.951 -25.639036 -32.559346 -2.3151539 -42.042608 -376.951 0 1335500 -376.95123 -376.95123 0.7582981 0.60249458 1.0554975 0.61690227 -376.95123 0 1335600 -376.95123 -376.95123 0.05284697 0.2437989 -0.20843879 0.12318079 -376.95123 0 1335700 -376.95123 -376.95123 0.00056955999 0.00035095633 0.0023024308 -0.00094470711 -376.95123 0 1335800 -376.95123 -376.95123 7.452186e-06 1.3075128e-05 -1.6435188e-06 1.0924949e-05 -376.95123 0 1335892 -376.95123 -376.95123 7.001547e-09 3.4227607e-08 -6.4639356e-09 -6.7590305e-09 -376.95123 0 Loop time of 0.702535 on 1 procs for 602 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 = -376.752006959 -376.951232672 -376.951232672 Force two-norm initial, final = 1.82928 4.98409e-11 Force max component initial, final = 0.709473 4.40974e-11 Final line search alpha, max atom move = 1 4.40974e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64222 | 0.64222 | 0.64222 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012609 | 0.012609 | 0.012609 | 0.0 | 1.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.10 Other | | 0.04689 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335892 -376.84613 -376.84613 162.83851 -814.63931 293.64058 1009.5143 -376.84613 0 1335900 -376.97994 -376.97994 -331.99883 83.538786 622.9232 -1702.4585 -376.97994 0 1336000 -377.03341 -377.03341 -4.2031352 -8.0702069 55.386599 -59.925798 -377.03341 0 1336100 -377.03416 -377.03416 -23.204349 -53.263169 -6.2268552 -10.123022 -377.03416 0 1336200 -377.0342 -377.0342 -2.8915702 -1.7482517 -2.0915126 -4.8349464 -377.0342 0 1336300 -377.0342 -377.0342 -0.70792605 -0.58237389 -0.41274452 -1.1286597 -377.0342 0 1336400 -377.0342 -377.0342 -0.0025183145 0.0048197441 -0.0031803697 -0.009194318 -377.0342 0 1336500 -377.0342 -377.0342 -0.003558736 -0.0043111597 -0.0020438902 -0.0043211581 -377.0342 0 1336574 -377.0342 -377.0342 -0.00012988307 -6.5288922e-05 -0.00019534463 -0.00012901565 -377.0342 0 Loop time of 0.801649 on 1 procs for 682 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 = -376.846131878 -377.034201405 -377.034201405 Force two-norm initial, final = 2.35021 3.44938e-07 Force max component initial, final = 1.29884 2.51512e-07 Final line search alpha, max atom move = 1 2.51512e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73011 | 0.73011 | 0.73011 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014703 | 0.014703 | 0.014703 | 0.0 | 1.83 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.10 Other | | 0.05592 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17758 ave 17758 max 17758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17758 Ave neighs/atom = 153.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336574 -376.88521 -376.88521 285.27898 -1087.2965 192.09615 1751.0372 -376.88521 0 1336600 -377.0439 -377.0439 -84.419498 -81.090448 12.772802 -184.94085 -377.0439 0 1336700 -377.04883 -377.04883 -2.8850504 -10.284365 0.32631091 1.3029025 -377.04883 0 1336800 -377.04888 -377.04888 0.5212938 -0.26233174 -3.7582601 5.5844733 -377.04888 0 1336900 -377.04889 -377.04889 -0.012475415 -0.033208997 -0.083688924 0.079471674 -377.04889 0 1337000 -377.04889 -377.04889 -0.0014137619 -0.0031605676 -0.0007119484 -0.00036876968 -377.04889 0 1337087 -377.04889 -377.04889 4.1326768e-05 0.00015548353 -0.0001754189 0.00014391567 -377.04889 0 Loop time of 0.623268 on 1 procs for 513 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.885208492 -377.048886401 -377.048886401 Force two-norm initial, final = 3.03745 3.59873e-07 Force max component initial, final = 2.25326 2.25873e-07 Final line search alpha, max atom move = 1 2.25873e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57 | 0.57 | 0.57 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011523 | 0.011523 | 0.011523 | 0.0 | 1.85 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.10 Other | | 0.04105 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337087 -376.83551 -376.83551 341.17135 -896.84637 133.52482 1786.8356 -376.83551 0 1337100 -376.93678 -376.93678 360.21364 -33.22994 692.80921 421.06165 -376.93678 0 1337200 -376.96609 -376.96609 -0.56272722 -2.9550818 -2.0986731 3.3655732 -376.96609 0 1337300 -376.96654 -376.96654 -15.463726 -22.349266 -14.076265 -9.9656481 -376.96654 0 1337400 -376.9666 -376.9666 0.77846909 -0.54246294 1.4082714 1.4695988 -376.9666 0 1337500 -376.9666 -376.9666 0.085313431 0.046912333 0.077811833 0.13121613 -376.9666 0 1337599 -376.9666 -376.9666 -0.0010122755 -0.00097506298 -0.0019031897 -0.00015857392 -376.9666 0 Loop time of 0.60013 on 1 procs for 512 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 = -376.83551058 -376.966601453 -376.966601453 Force two-norm initial, final = 2.87473 2.76854e-06 Force max component initial, final = 2.29876 2.44882e-06 Final line search alpha, max atom move = 1 2.44882e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54759 | 0.54759 | 0.54759 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011253 | 0.011253 | 0.011253 | 0.0 | 1.88 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.10 Other | | 0.04056 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17764 ave 17764 max 17764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17764 Ave neighs/atom = 153.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337599 -376.7452 -376.7452 425.34781 -1032.4509 177.69049 2130.8038 -376.7452 0 1337600 -376.75246 -376.75246 -1278.051 -1529.2399 -1293.5063 -1011.4068 -376.75246 0 1337700 -376.86831 -376.86831 -163.43028 -292.3757 174.2869 -372.20203 -376.86831 0 1337800 -376.87506 -376.87506 34.769118 20.370738 59.918815 24.0178 -376.87506 0 1337900 -376.8753 -376.8753 -1.6263375 -0.74887335 -3.089775 -1.0403642 -376.8753 0 1338000 -376.87533 -376.87533 0.44020765 1.9670813 0.49540115 -1.1418595 -376.87533 0 1338100 -376.87533 -376.87533 0.36995414 0.43806645 0.44203753 0.22975844 -376.87533 0 1338200 -376.87533 -376.87533 0.34341073 0.31154515 0.52605212 0.19263492 -376.87533 0 1338300 -376.87533 -376.87533 0.1678515 0.12144729 0.33081041 0.051296816 -376.87533 0 1338400 -376.87533 -376.87533 -0.034983806 -0.0047337259 -0.089350521 -0.01086717 -376.87533 0 1338500 -376.87533 -376.87533 -0.023309354 -0.0054859823 -0.045996229 -0.01844585 -376.87533 0 1338600 -376.87533 -376.87533 -0.0044311112 -0.0034853742 -0.0054383971 -0.0043695625 -376.87533 0 1338700 -376.87533 -376.87533 -7.8475203e-06 9.5222731e-05 -4.8330162e-05 -7.043513e-05 -376.87533 0 1338800 -376.87533 -376.87533 -3.1642579e-08 -3.1840263e-08 -4.416333e-08 -1.8924145e-08 -376.87533 0 1338838 -376.87533 -376.87533 -6.5235354e-09 1.2291926e-08 -9.8003454e-09 -2.2062187e-08 -376.87533 0 Loop time of 1.47178 on 1 procs for 1239 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 = -376.745204241 -376.875330741 -376.875330741 Force two-norm initial, final = 3.23993 3.78777e-11 Force max component initial, final = 2.73981 2.83257e-11 Final line search alpha, max atom move = 1 2.83257e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3419 | 1.3419 | 1.3419 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027704 | 0.027704 | 0.027704 | 0.0 | 1.88 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.10 Other | | 0.1004 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17818 ave 17818 max 17818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17818 Ave neighs/atom = 153.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338838 -376.74141 -376.74141 418.53016 -979.08477 317.79555 1916.8797 -376.74141 0 1338900 -376.82741 -376.82741 111.13532 251.40174 33.645648 48.358569 -376.82741 0 1339000 -376.83576 -376.83576 6.446149 4.210944 13.990628 1.1368752 -376.83576 0 1339100 -376.83589 -376.83589 -0.099291019 -0.15776367 -0.092040201 -0.048069181 -376.83589 0 1339200 -376.83589 -376.83589 0.18100326 0.65793804 0.29150778 -0.40643604 -376.83589 0 1339300 -376.83589 -376.83589 -0.00030382955 0.00040001351 -0.00095472249 -0.00035677967 -376.83589 0 1339400 -376.83589 -376.83589 1.106595e-06 1.5470952e-05 6.1161702e-07 -1.2762784e-05 -376.83589 0 1339419 -376.83589 -376.83589 1.8897511e-06 -1.2306391e-05 -4.3107673e-05 6.1083317e-05 -376.83589 0 Loop time of 0.690949 on 1 procs for 581 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 = -376.741405233 -376.83588562 -376.83588562 Force two-norm initial, final = 2.94079 9.83525e-08 Force max component initial, final = 2.4679 7.85117e-08 Final line search alpha, max atom move = 1 7.85117e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61949 | 0.61949 | 0.61949 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012881 | 0.012881 | 0.012881 | 0.0 | 1.86 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.10 Other | | 0.0578 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339419 -376.75092 -376.75092 140.13219 -90.851223 -105.87142 617.1192 -376.75092 0 1339500 -376.76212 -376.76212 -25.855533 1.7518595 -31.646854 -47.671604 -376.76212 0 1339600 -376.76232 -376.76232 0.074536093 0.17377603 0.85688592 -0.80705367 -376.76232 0 1339700 -376.76235 -376.76235 -0.14070621 -2.5631419 1.9372527 0.20377058 -376.76235 0 1339800 -376.76236 -376.76236 0.22747499 0.2036469 0.17918682 0.29959124 -376.76236 0 1339900 -376.76236 -376.76236 0.00053823837 0.0080802474 -0.0026874212 -0.0037781111 -376.76236 0 1340000 -376.76236 -376.76236 4.3759241e-05 -0.00031278481 0.00012126685 0.00032279568 -376.76236 0 1340100 -376.76236 -376.76236 6.0946322e-06 1.9738779e-05 5.5125533e-07 -2.0061382e-06 -376.76236 0 1340200 -376.76236 -376.76236 3.7005363e-08 4.5245374e-08 3.7531654e-08 2.8239061e-08 -376.76236 0 1340251 -376.76236 -376.76236 8.7653762e-09 6.3220111e-09 1.7487392e-08 2.4867258e-09 -376.76236 0 Loop time of 0.971554 on 1 procs for 832 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 = -376.750920992 -376.762355221 -376.762355221 Force two-norm initial, final = 0.931119 2.82694e-11 Force max component initial, final = 0.795194 2.25481e-11 Final line search alpha, max atom move = 1 2.25481e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88398 | 0.88398 | 0.88398 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 1.90 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.10 Other | | 0.06796 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340251 -376.73516 -376.73516 432.45005 -275.11564 43.785521 1528.6803 -376.73516 0 1340300 -376.78398 -376.78398 136.99388 276.79767 -22.788904 156.97287 -376.78398 0 1340400 -376.7872 -376.7872 -9.340947 -1.3335344 -4.8230097 -21.866297 -376.7872 0 1340500 -376.7874 -376.7874 -2.0276857 -1.0866483 1.0599864 -6.0563953 -376.7874 0 1340600 -376.7874 -376.7874 0.84279632 0.71794503 1.6386517 0.17179218 -376.7874 0 1340700 -376.7874 -376.7874 0.0058316744 -0.016712846 -0.025620116 0.059827985 -376.7874 0 1340800 -376.7874 -376.7874 3.3153976e-05 6.5955234e-05 -0.00018414552 0.00021765222 -376.7874 0 1340900 -376.7874 -376.7874 -4.5285356e-07 -2.9937972e-06 9.0950746e-06 -7.4598381e-06 -376.7874 0 1341000 -376.7874 -376.7874 -1.7050734e-08 1.6050638e-09 -1.4054013e-08 -3.8703251e-08 -376.7874 0 1341080 -376.7874 -376.7874 -1.6244784e-08 -8.2674607e-09 -1.7230057e-08 -2.3236833e-08 -376.7874 0 Loop time of 0.960066 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.735159474 -376.787400376 -376.787400376 Force two-norm initial, final = 2.13947 3.89279e-11 Force max component initial, final = 1.97009 2.9921e-11 Final line search alpha, max atom move = 1 2.9921e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87268 | 0.87268 | 0.87268 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018116 | 0.018116 | 0.018116 | 0.0 | 1.89 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.10 Other | | 0.06815 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341080 -376.84584 -376.84584 691.10392 485.54508 268.54509 1319.2216 -376.84584 0 1341100 -376.87609 -376.87609 -171.85401 -533.3474 12.922783 4.8625888 -376.87609 0 1341200 -376.88262 -376.88262 -1.4149337 -69.810331 81.855422 -16.289891 -376.88262 0 1341300 -376.88287 -376.88287 -3.5503862 1.4012832 -8.2389429 -3.8134988 -376.88287 0 1341400 -376.88289 -376.88289 -0.39373505 -0.83881138 -0.37788234 0.03548856 -376.88289 0 1341500 -376.88289 -376.88289 0.033415064 0.1433263 0.095523513 -0.13860462 -376.88289 0 1341600 -376.88289 -376.88289 0.0014120432 0.0017738042 0.0024384779 2.3847395e-05 -376.88289 0 1341700 -376.88289 -376.88289 0.00081410005 0.0011519874 0.0010560318 0.00023428103 -376.88289 0 1341767 -376.88289 -376.88289 -1.6087576e-05 1.2608472e-05 -5.3707717e-05 -7.1634835e-06 -376.88289 0 Loop time of 0.805805 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.845843481 -376.882891465 -376.882891465 Force two-norm initial, final = 1.97963 1.98305e-07 Force max component initial, final = 1.70061 6.9313e-08 Final line search alpha, max atom move = 1 6.9313e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72666 | 0.72666 | 0.72666 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015914 | 0.015914 | 0.015914 | 0.0 | 1.97 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.10 Other | | 0.06232 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 152.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341767 -376.94087 -376.94087 538.23331 773.62129 12.047138 829.03151 -376.94087 0 1341800 -376.97808 -376.97808 16.699432 -34.56322 44.651162 40.010354 -376.97808 0 1341900 -376.97994 -376.97994 -21.235139 -9.8792403 -7.1144389 -46.711738 -376.97994 0 1342000 -376.98002 -376.98002 -0.91066167 -0.87587302 -0.79473216 -1.0613798 -376.98002 0 1342100 -376.98002 -376.98002 -0.0012850556 -0.013092519 0.014337387 -0.0051000356 -376.98002 0 1342200 -376.98002 -376.98002 -5.5533082e-05 0.00092216126 0.0049621779 -0.0060509384 -376.98002 0 1342217 -376.98002 -376.98002 3.8013822e-05 0.00013718163 -0.00049791898 0.00047477881 -376.98002 0 Loop time of 0.516138 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.940873204 -376.98001851 -376.98001851 Force two-norm initial, final = 1.62198 1.71782e-06 Force max component initial, final = 1.06998 6.43883e-07 Final line search alpha, max atom move = 1 6.43883e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47001 | 0.47001 | 0.47001 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098519 | 0.0098519 | 0.0098519 | 0.0 | 1.91 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.10 Other | | 0.03564 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17676 ave 17676 max 17676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17676 Ave neighs/atom = 152.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342217 -376.94896 -376.94896 537.56123 1050.9272 -121.16478 682.92123 -376.94896 0 1342300 -377.00592 -377.00592 7.8032651 7.1503329 8.4367265 7.8227361 -377.00592 0 1342400 -377.00598 -377.00598 2.2724879 4.039178 -0.24145168 3.0197374 -377.00598 0 1342500 -377.00598 -377.00598 -0.42236982 0.2581157 -2.6223938 1.0971687 -377.00598 0 1342600 -377.00598 -377.00598 -0.84707924 -1.5487033 -1.1565136 0.16397912 -377.00598 0 1342700 -377.00599 -377.00599 -0.094775788 0.14515567 -0.13328901 -0.29619403 -377.00599 0 1342800 -377.00599 -377.00599 -0.15454691 -0.35378008 -0.33686646 0.22700581 -377.00599 0 1342900 -377.00599 -377.00599 -0.04399649 -0.093797072 -0.01907839 -0.019114008 -377.00599 0 1343000 -377.00599 -377.00599 -7.5505689e-05 0.0024266684 9.3176873e-05 -0.0027463623 -377.00599 0 1343016 -377.00599 -377.00599 -2.5733385e-05 -0.00019528766 -1.9178679e-05 0.00013726618 -377.00599 0 Loop time of 0.918175 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.948964031 -377.005985245 -377.005985245 Force two-norm initial, final = 1.78014 1.12277e-06 Force max component initial, final = 1.35852 3.71014e-07 Final line search alpha, max atom move = 1 3.71014e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.836 | 0.836 | 0.836 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017061 | 0.017061 | 0.017061 | 0.0 | 1.86 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.11 Other | | 0.06398 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343016 -376.83829 -376.83829 587.78194 1327.5831 70.468315 365.29445 -376.83829 0 1343100 -376.92939 -376.92939 21.05063 46.826202 -2.0261456 18.351835 -376.92939 0 1343200 -376.92959 -376.92959 -1.0374769 0.55436191 -12.219389 8.5525959 -376.92959 0 1343300 -376.9296 -376.9296 -1.0995749 -0.75942003 -1.4980702 -1.0412345 -376.9296 0 1343400 -376.9296 -376.9296 0.016602741 0.020459623 0.021802785 0.0075458151 -376.9296 0 1343500 -376.9296 -376.9296 1.331238e-05 1.4748437e-05 1.5091717e-05 1.0096985e-05 -376.9296 0 1343600 -376.9296 -376.9296 2.6135616e-08 3.3309007e-08 3.0389672e-08 1.4708169e-08 -376.9296 0 1343642 -376.9296 -376.9296 -7.7675215e-09 -2.8089781e-08 -2.90914e-08 3.3878616e-08 -376.9296 0 Loop time of 0.716752 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.838292843 -376.929600068 -376.929600068 Force two-norm initial, final = 1.95131 6.89507e-11 Force max component initial, final = 1.71887 4.39805e-11 Final line search alpha, max atom move = 1 4.39805e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65236 | 0.65236 | 0.65236 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013571 | 0.013571 | 0.013571 | 0.0 | 1.89 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.11 Other | | 0.04989 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343642 -376.60398 -376.60398 751.18254 1378.0082 281.68885 593.85052 -376.60398 0 1343700 -376.74681 -376.74681 -21.023617 -33.334737 -113.17867 83.442553 -376.74681 0 1343800 -377.02178 -377.02178 486.51015 804.27546 433.80943 221.44556 -377.02178 0 1343900 -377.04559 -377.04559 43.4815 6.3144968 131.77128 -7.6412749 -377.04559 0 1344000 -377.04606 -377.04606 12.759005 19.214265 15.282757 3.7799943 -377.04606 0 1344100 -377.04609 -377.04609 -1.2639998 -0.74500173 -1.4725485 -1.5744491 -377.04609 0 1344200 -377.04609 -377.04609 0.5772935 1.1317449 -0.18329467 0.78343021 -377.04609 0 1344300 -377.04609 -377.04609 0.15995817 0.22778281 0.058668059 0.19342364 -377.04609 0 1344400 -377.04609 -377.04609 -0.01276497 -0.024464885 -0.028078891 0.014248867 -377.04609 0 1344500 -377.04609 -377.04609 -0.014218884 -0.020640835 -0.010092017 -0.011923799 -377.04609 0 1344600 -377.04609 -377.04609 -0.00039063232 -0.00030686908 -0.00033475646 -0.00053027143 -377.04609 0 1344700 -377.04609 -377.04609 1.3196565e-07 -5.0332586e-07 -8.8223875e-07 1.7814616e-06 -377.04609 0 1344702 -377.04609 -377.04609 -2.1527904e-06 2.1204692e-05 -1.7531486e-05 -1.0131577e-05 -377.04609 0 Loop time of 1.25284 on 1 procs for 1060 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 = -376.603979176 -377.046089714 -377.046089714 Force two-norm initial, final = 2.22185 3.81426e-08 Force max component initial, final = 1.78632 2.74196e-08 Final line search alpha, max atom move = 1 2.74196e-08 Iterations, force evaluations = 1060 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1378 | 1.1378 | 1.1378 | 0.0 | 90.82 Neigh | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.04 Comm | 0.023219 | 0.023219 | 0.023219 | 0.0 | 1.85 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.10 Other | | 0.08978 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17416 ave 17416 max 17416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17416 Ave neighs/atom = 150.138 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344702 -376.63724 -376.63724 774.33807 859.90876 338.65302 1124.4524 -376.63724 0 1344800 -376.89032 -376.89032 6.390212 -19.491555 50.569302 -11.907112 -376.89032 0 1344900 -376.89159 -376.89159 2.0312986 -7.0939664 12.637979 0.54988273 -376.89159 0 1345000 -376.89169 -376.89169 -1.8139601 -3.3530099 -0.76764588 -1.3212246 -376.89169 0 1345100 -376.89169 -376.89169 0.22170607 0.26118594 -0.36799469 0.77192697 -376.89169 0 1345200 -376.89169 -376.89169 0.036948175 -0.001539114 -0.1107067 0.22309033 -376.89169 0 1345300 -376.89169 -376.89169 0.0085787287 -0.028663011 0.024152928 0.030246269 -376.89169 0 1345356 -376.89169 -376.89169 -0.020852488 -0.016274936 -0.041086326 -0.0051962016 -376.89169 0 Loop time of 0.780412 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.637236891 -376.891687509 -376.891687509 Force two-norm initial, final = 2.29655 6.94579e-05 Force max component initial, final = 1.45267 5.31213e-05 Final line search alpha, max atom move = 1 5.31213e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68533 | 0.68533 | 0.68533 | 0.0 | 87.82 Neigh | 0.026176 | 0.026176 | 0.026176 | 0.0 | 3.35 Comm | 0.01564 | 0.01564 | 0.01564 | 0.0 | 2.00 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.10 Other | | 0.05238 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345356 -376.46042 -376.46042 659.25637 96.835424 25.626123 1855.3076 -376.46042 0 1345400 -376.67177 -376.67177 -148.88692 -418.53993 113.13909 -141.25993 -376.67177 0 1345500 -376.67416 -376.67416 -5.0126892 -11.359042 -7.7828728 4.1038478 -376.67416 0 1345600 -376.67429 -376.67429 1.362561 -0.37621394 4.3148327 0.14906419 -376.67429 0 1345700 -376.6743 -376.6743 1.0510591 0.96982592 1.6750423 0.50830908 -376.6743 0 1345800 -376.6743 -376.6743 -0.0067553194 -0.017208186 -0.01179325 0.0087354779 -376.6743 0 1345874 -376.6743 -376.6743 0.0048731714 0.0010863283 0.0077500823 0.0057831037 -376.6743 0 Loop time of 0.591679 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.460418739 -376.674300502 -376.674300502 Force two-norm initial, final = 2.8361 1.30629e-05 Force max component initial, final = 2.39716 1.00172e-05 Final line search alpha, max atom move = 1 1.00172e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53745 | 0.53745 | 0.53745 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011193 | 0.011193 | 0.011193 | 0.0 | 1.89 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.10 Other | | 0.04234 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345874 -376.14552 -376.14552 997.07245 -361.11528 325.80857 3026.5241 -376.14552 0 1345900 -376.34965 -376.34965 321.2307 -154.65142 730.11691 388.22661 -376.34965 0 1346000 -376.35932 -376.35932 51.678754 79.853195 51.18363 23.999436 -376.35932 0 1346100 -376.36149 -376.36149 -20.602142 -31.163 -28.916033 -1.7273926 -376.36149 0 1346200 -376.36158 -376.36158 -0.84809271 -1.1965046 -3.2682985 1.920525 -376.36158 0 1346300 -376.36159 -376.36159 -0.36108117 -0.39060518 -0.47613289 -0.21650545 -376.36159 0 1346400 -376.36159 -376.36159 0.0012118877 -0.0078723787 0.026599355 -0.015091313 -376.36159 0 1346500 -376.36159 -376.36159 0.0010115977 0.0018108162 -0.00036858536 0.0015925622 -376.36159 0 1346600 -376.36159 -376.36159 0.0023307151 0.0020912939 0.0027913847 0.0021094667 -376.36159 0 1346681 -376.36159 -376.36159 -1.742904e-08 1.850794e-08 -6.0093344e-08 -1.0701716e-08 -376.36159 0 Loop time of 0.920761 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 = -376.145524964 -376.361585797 -376.361585797 Force two-norm initial, final = 4.28869 8.79592e-10 Force max component initial, final = 3.9124 2.49437e-10 Final line search alpha, max atom move = 1 2.49437e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8377 | 0.8377 | 0.8377 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01738 | 0.01738 | 0.01738 | 0.0 | 1.89 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.03 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.10 Other | | 0.06447 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17686 ave 17686 max 17686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17686 Ave neighs/atom = 152.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346681 -375.87216 -375.87216 1316.1451 -104.19781 518.19035 3534.4427 -375.87216 0 1346700 -376.03743 -376.03743 616.0891 579.00295 54.729712 1214.5346 -376.03743 0 1346800 -376.15209 -376.15209 -87.479586 -238.07129 -71.097548 46.730078 -376.15209 0 1346900 -376.15319 -376.15319 -7.6467464 2.9085694 0.86732753 -26.716136 -376.15319 0 1347000 -376.15333 -376.15333 -0.67753642 -3.6404303 0.94614529 0.66167571 -376.15333 0 1347100 -376.15334 -376.15334 -0.01817758 -0.024461989 -0.024638056 -0.0054326957 -376.15334 0 1347200 -376.15334 -376.15334 -3.3491159e-05 0.0011431358 0.0012191153 -0.0024627246 -376.15334 0 1347300 -376.15334 -376.15334 7.074561e-05 0.00021759209 -6.4013769e-05 5.8658507e-05 -376.15334 0 1347351 -376.15334 -376.15334 -0.00011781448 -9.954879e-05 -0.00015377839 -0.00010011625 -376.15334 0 Loop time of 0.800323 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.872157727 -376.153335661 -376.153335661 Force two-norm initial, final = 4.88386 2.93156e-07 Force max component initial, final = 4.58142 1.99597e-07 Final line search alpha, max atom move = 1 1.99597e-07 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69862 | 0.69862 | 0.69862 | 0.0 | 87.29 Neigh | 0.029348 | 0.029348 | 0.029348 | 0.0 | 3.67 Comm | 0.016515 | 0.016515 | 0.016515 | 0.0 | 2.06 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.10 Other | | 0.05491 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2639 ave 2639 max 2639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 152.362 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347351 -375.86218 -375.86218 1022.7646 12.60312 544.66067 2511.0299 -375.86218 0 1347400 -375.99197 -375.99197 -55.646518 -185.33903 17.731287 0.66818398 -375.99197 0 1347500 -375.99308 -375.99308 -5.8119573 -7.7942196 -6.1104577 -3.5311946 -375.99308 0 1347600 -375.99312 -375.99312 -1.2518081 -1.3403054 -1.9001151 -0.51500376 -375.99312 0 1347700 -375.99313 -375.99313 0.16801041 0.1219122 -0.10180433 0.48392336 -375.99313 0 1347800 -375.99313 -375.99313 -0.0010625334 -0.0076789999 0.00088599203 0.0036054076 -375.99313 0 1347900 -375.99313 -375.99313 -8.3637577e-05 0.00013888508 -0.00019748264 -0.00019231518 -375.99313 0 1348000 -375.99313 -375.99313 1.051092e-06 1.8352175e-06 -8.9104545e-07 2.2091038e-06 -375.99313 0 1348100 -375.99313 -375.99313 -2.1028881e-07 -3.0690384e-07 -2.1513818e-07 -1.0882441e-07 -375.99313 0 1348135 -375.99313 -375.99313 9.7756234e-10 -1.0912054e-09 -3.1563985e-09 7.180291e-09 -375.99313 0 Loop time of 0.92688 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.862184734 -375.993125115 -375.993125115 Force two-norm initial, final = 3.62276 1.70855e-11 Force max component initial, final = 3.25916 9.31781e-12 Final line search alpha, max atom move = 1 9.31781e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84488 | 0.84488 | 0.84488 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017315 | 0.017315 | 0.017315 | 0.0 | 1.87 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.10 Other | | 0.06359 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17526 ave 17526 max 17526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17526 Ave neighs/atom = 151.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348135 -375.77034 -375.77034 879.36582 215.67517 589.7561 1832.6662 -375.77034 0 1348200 -375.87732 -375.87732 20.786319 47.956833 48.036487 -33.634362 -375.87732 0 1348300 -375.87745 -375.87745 -0.12370819 -1.3882769 0.17621414 0.84093822 -375.87745 0 1348400 -375.87745 -375.87745 -0.0076307645 -0.19735953 -0.0019228242 0.17639007 -375.87745 0 1348500 -375.87745 -375.87745 0.12280131 0.17872648 0.12462393 0.065053526 -375.87745 0 1348561 -375.87745 -375.87745 0.013224448 0.010866846 0.015275224 0.013531275 -375.87745 0 Loop time of 0.485171 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.770344955 -375.877451863 -375.877451863 Force two-norm initial, final = 2.81473 3.01447e-05 Force max component initial, final = 2.38228 1.98822e-05 Final line search alpha, max atom move = 1 1.98822e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44225 | 0.44225 | 0.44225 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090978 | 0.0090978 | 0.0090978 | 0.0 | 1.88 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.03327 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17514 ave 17514 max 17514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17514 Ave neighs/atom = 150.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348561 -375.66881 -375.66881 900.53035 933.54175 486.20617 1281.8431 -375.66881 0 1348600 -375.76621 -375.76621 -31.295562 -167.97616 155.08193 -80.992453 -375.76621 0 1348700 -375.76786 -375.76786 -14.47606 -12.78028 -7.4075913 -23.240309 -375.76786 0 1348800 -375.7679 -375.7679 -3.1883311 -6.3040997 -0.5811511 -2.6797426 -375.7679 0 1348900 -375.7679 -375.7679 -0.26098359 -0.59101511 -0.30934152 0.11740586 -375.7679 0 1349000 -375.7679 -375.7679 0.029781285 0.028135224 0.048331806 0.012876826 -375.7679 0 1349100 -375.7679 -375.7679 0.0014752076 -0.00038939699 0.0011977697 0.00361725 -375.7679 0 1349132 -375.7679 -375.7679 0.0076613689 0.0088595496 0.0089754239 0.0051491333 -375.7679 0 Loop time of 0.658383 on 1 procs for 571 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 = -375.668811711 -375.76790362 -375.76790362 Force two-norm initial, final = 2.41113 2.13473e-05 Force max component initial, final = 1.66857 1.17035e-05 Final line search alpha, max atom move = 1 1.17035e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59906 | 0.59906 | 0.59906 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012483 | 0.012483 | 0.012483 | 0.0 | 1.90 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.10 Other | | 0.04605 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17524 ave 17524 max 17524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17524 Ave neighs/atom = 151.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349132 -375.48732 -375.48732 825.94069 1557.3399 447.93221 472.54995 -375.48732 0 1349200 -375.60397 -375.60397 -234.74553 -172.34149 -226.30573 -305.58935 -375.60397 0 1349300 -375.60533 -375.60533 -15.866834 -7.7082801 -17.433589 -22.458633 -375.60533 0 1349400 -375.60548 -375.60548 -1.5856999 -2.2572697 -5.7057037 3.2058736 -375.60548 0 1349500 -375.60549 -375.60549 -1.0652867 -0.40587455 0.13515313 -2.9251388 -375.60549 0 1349600 -375.60549 -375.60549 0.017939622 0.030306945 0.028263004 -0.0047510837 -375.60549 0 1349700 -375.60549 -375.60549 0.00028390749 0.00038285285 0.00022152352 0.00024734611 -375.60549 0 1349726 -375.60549 -375.60549 0.00012429147 6.3798712e-05 0.00013102654 0.00017804916 -375.60549 0 Loop time of 0.685434 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.487323265 -375.605490245 -375.605490245 Force two-norm initial, final = 2.39861 3.01035e-07 Force max component initial, final = 2.0301 2.32794e-07 Final line search alpha, max atom move = 1 2.32794e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62429 | 0.62429 | 0.62429 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013197 | 0.013197 | 0.013197 | 0.0 | 1.93 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.11 Other | | 0.04708 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349726 -375.25166 -375.25166 832.28174 1885.7631 374.81643 236.2657 -375.25166 0 1349800 -375.41318 -375.41318 -18.068083 -99.78928 24.292428 21.292604 -375.41318 0 1349900 -375.4151 -375.4151 -66.347378 -0.016085636 -76.140195 -122.88585 -375.4151 0 1350000 -375.41538 -375.41538 3.1905705 3.099344 4.1389065 2.3334611 -375.41538 0 1350100 -375.41538 -375.41538 -0.11861822 -0.24111881 0.066641872 -0.18137771 -375.41538 0 1350200 -375.41538 -375.41538 0.08421854 0.041756616 0.041414007 0.169485 -375.41538 0 1350300 -375.41538 -375.41538 0.020673075 0.015699746 0.018008743 0.028310737 -375.41538 0 1350400 -375.41538 -375.41538 0.00064183284 -0.0042549785 0.0053480399 0.00083243711 -375.41538 0 1350500 -375.41538 -375.41538 0.00024121116 0.00020212905 0.00021830698 0.00030319744 -375.41538 0 1350600 -375.41538 -375.41538 4.719894e-08 4.5873695e-08 6.4781884e-08 3.0941241e-08 -375.41538 0 1350700 -375.41538 -375.41538 2.2402151e-08 3.4954024e-08 1.8445244e-08 1.3807184e-08 -375.41538 0 Loop time of 1.12153 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.251662674 -375.415377102 -375.415377102 Force two-norm initial, final = 2.75672 5.79722e-11 Force max component initial, final = 2.4606 4.55245e-11 Final line search alpha, max atom move = 1 4.55245e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020864 | 0.020864 | 0.020864 | 0.0 | 1.86 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.10 Other | | 0.07711 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17604 ave 17604 max 17604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17604 Ave neighs/atom = 151.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350700 -375.08312 -375.08312 745.30384 1754.786 240.30919 240.81634 -375.08312 0 1350800 -375.30267 -375.30267 27.478965 171.43546 -95.33253 6.3339625 -375.30267 0 1350900 -375.30382 -375.30382 21.244875 8.7637952 16.365933 38.604897 -375.30382 0 1351000 -375.30386 -375.30386 -0.67151262 -1.494423 0.10069922 -0.62081407 -375.30386 0 1351100 -375.30387 -375.30387 -0.004101429 -0.16145992 0.28441343 -0.13525779 -375.30387 0 1351200 -375.30387 -375.30387 -0.00061331557 0.00013695963 -0.0023037757 0.00032686934 -375.30387 0 1351300 -375.30387 -375.30387 2.1836037e-06 7.3234434e-05 -3.7055803e-05 -2.962782e-05 -375.30387 0 1351340 -375.30387 -375.30387 7.0062848e-06 5.908105e-06 3.7232013e-06 1.1387548e-05 -375.30387 0 Loop time of 0.73297 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.083119348 -375.303865654 -375.303865654 Force two-norm initial, final = 2.75246 1.81286e-08 Force max component initial, final = 2.29015 1.48794e-08 Final line search alpha, max atom move = 1 1.48794e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66755 | 0.66755 | 0.66755 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013676 | 0.013676 | 0.013676 | 0.0 | 1.87 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.11 Other | | 0.05086 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17590 ave 17590 max 17590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17590 Ave neighs/atom = 151.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351340 -375.05444 -375.05444 80.445422 355.619 2.0233885 -116.30612 -375.05444 0 1351400 -375.24614 -375.24614 -17.713053 -15.440003 -57.609609 19.910453 -375.24614 0 1351500 -375.24936 -375.24936 26.115033 17.521938 30.317651 30.505511 -375.24936 0 1351600 -375.24954 -375.24954 -13.217193 -6.0729779 -11.215449 -22.363152 -375.24954 0 1351700 -375.24955 -375.24955 -0.088530504 -0.10093573 -0.09956377 -0.065092013 -375.24955 0 1351800 -375.24955 -375.24955 -0.016069929 -0.012538499 -0.015906537 -0.019764752 -375.24955 0 1351900 -375.24955 -375.24955 -0.00021039319 -5.4746704e-05 0.00071238558 -0.0012888185 -375.24955 0 1352000 -375.24955 -375.24955 5.9076834e-06 5.281983e-06 1.6276431e-05 -3.8353636e-06 -375.24955 0 1352100 -375.24955 -375.24955 -4.8318956e-09 -2.6958359e-09 -9.6012667e-09 -2.1985842e-09 -375.24955 0 1352200 -375.24955 -375.24955 3.7573887e-09 5.1196338e-09 6.3450592e-09 -1.9252706e-10 -375.24955 0 1352253 -375.24955 -375.24955 -3.6025407e-09 -1.2255742e-09 -3.540406e-09 -6.041642e-09 -375.24955 0 Loop time of 1.03557 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.054443756 -375.249548792 -375.249548792 Force two-norm initial, final = 1.72219 9.76904e-12 Force max component initial, final = 1.0574 7.8745e-12 Final line search alpha, max atom move = 1 7.8745e-12 Iterations, force evaluations = 913 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94415 | 0.94415 | 0.94415 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01952 | 0.01952 | 0.01952 | 0.0 | 1.88 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.10 Other | | 0.07067 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17520 ave 17520 max 17520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17520 Ave neighs/atom = 151.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352253 -375.07309 -375.07309 -195.99213 -114.70576 -145.7885 -327.48214 -375.07309 0 1352300 -375.22852 -375.22852 49.820684 56.770149 78.619184 14.072718 -375.22852 0 1352400 -375.23125 -375.23125 -75.352899 -92.178464 -43.471979 -90.408254 -375.23125 0 1352500 -375.23149 -375.23149 -1.2018123 4.7861872 -0.54055475 -7.8510694 -375.23149 0 1352600 -375.23151 -375.23151 -0.2046297 0.47609618 0.012764935 -1.1027502 -375.23151 0 1352700 -375.23151 -375.23151 -0.0049720916 -0.12833572 0.027721531 0.085697914 -375.23151 0 1352800 -375.23151 -375.23151 0.0036496195 0.0033791313 0.0046451504 0.0029245768 -375.23151 0 1352900 -375.23151 -375.23151 -3.6711974e-07 1.647697e-06 -1.1637773e-06 -1.5852789e-06 -375.23151 0 1352948 -375.23151 -375.23151 9.4987381e-08 3.8297642e-07 -9.8716643e-07 8.8915216e-07 -375.23151 0 Loop time of 0.790803 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.073087456 -375.231514835 -375.231514835 Force two-norm initial, final = 1.75791 2.20778e-09 Force max component initial, final = 1.06764 1.28747e-09 Final line search alpha, max atom move = 1 1.28747e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7106 | 0.7106 | 0.7106 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014913 | 0.014913 | 0.014913 | 0.0 | 1.89 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.10 Other | | 0.06435 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17494 ave 17494 max 17494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17494 Ave neighs/atom = 150.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352948 -375.05466 -375.05466 67.064407 289.00667 -155.31551 67.502058 -375.05466 0 1353000 -375.19474 -375.19474 -32.941946 63.421202 -88.338989 -73.908051 -375.19474 0 1353100 -375.19715 -375.19715 -2.1231225 -2.2325213 -1.4875657 -2.6492805 -375.19715 0 1353200 -375.1973 -375.1973 1.4491988 -3.1984947 7.2191488 0.3269422 -375.1973 0 1353300 -375.1973 -375.1973 -1.2454442 -1.6860102 -0.86502411 -1.1852983 -375.1973 0 1353400 -375.1973 -375.1973 -0.068766791 -0.076114785 -0.047249766 -0.082935821 -375.1973 0 1353500 -375.1973 -375.1973 -0.031540217 -0.032774942 -0.03431092 -0.027534789 -375.1973 0 1353600 -375.1973 -375.1973 -0.0018265333 0.00074803808 -0.0041266297 -0.0021010082 -375.1973 0 1353700 -375.1973 -375.1973 1.9907305e-06 5.3517139e-06 -6.8643496e-05 6.9263973e-05 -375.1973 0 1353706 -375.1973 -375.1973 9.2518274e-07 3.0382235e-06 -8.7170836e-06 8.4544083e-06 -375.1973 0 Loop time of 0.865414 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.054658504 -375.197301957 -375.197301957 Force two-norm initial, final = 1.67192 2.30258e-08 Force max component initial, final = 0.966699 1.1383e-08 Final line search alpha, max atom move = 1 1.1383e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78427 | 0.78427 | 0.78427 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016402 | 0.016402 | 0.016402 | 0.0 | 1.90 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.10 Other | | 0.0637 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17514 ave 17514 max 17514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17514 Ave neighs/atom = 150.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353706 -375.00842 -375.00842 240.46389 512.46456 -371.16234 580.08945 -375.00842 0 1353800 -375.15239 -375.15239 -67.273931 -39.579627 -122.07523 -40.166937 -375.15239 0 1353900 -375.15433 -375.15433 -0.53295372 -4.9547359 -1.8038706 5.1597453 -375.15433 0 1354000 -375.252 -375.252 171.57717 105.1072 -126.28116 535.90548 -375.252 0 1354100 -375.283 -375.283 -7.9536108 -22.665219 -25.218385 24.022771 -375.283 0 1354200 -375.28462 -375.28462 4.3659021 5.6136117 -3.7294819 11.213577 -375.28462 0 1354300 -375.28489 -375.28489 3.4325787 4.1961286 4.4453995 1.656208 -375.28489 0 1354400 -375.28489 -375.28489 0.24812466 0.28255484 0.30894278 0.15287637 -375.28489 0 1354500 -375.28489 -375.28489 -2.2337808e-05 0.0019185747 -0.0013957601 -0.00058982805 -375.28489 0 1354600 -375.28489 -375.28489 -6.4349076e-05 -6.0371373e-05 -7.4117829e-05 -5.8558026e-05 -375.28489 0 1354659 -375.28489 -375.28489 1.3125046e-05 2.5612592e-05 8.5601749e-06 5.2023703e-06 -375.28489 0 Loop time of 1.10436 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.008419271 -375.284892103 -375.284892103 Force two-norm initial, final = 1.90392 3.96143e-08 Force max component initial, final = 0.843024 3.30761e-08 Final line search alpha, max atom move = 1 3.30761e-08 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0058 | 1.0058 | 1.0058 | 0.0 | 91.08 Neigh | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.16 Comm | 0.020594 | 0.020594 | 0.020594 | 0.0 | 1.86 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.10 Other | | 0.07486 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17610 ave 17610 max 17610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17610 Ave neighs/atom = 151.81 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354659 -375.30765 -375.30765 -249.69724 557.51523 -593.52301 -713.08393 -375.30765 0 1354700 -375.50279 -375.50279 42.651166 55.154949 267.08553 -194.28698 -375.50279 0 1354800 -375.51239 -375.51239 19.939686 -14.862471 50.002813 24.678717 -375.51239 0 1354900 -375.51342 -375.51342 5.56593 3.7453584 8.4344374 4.5179941 -375.51342 0 1355000 -375.51343 -375.51343 -0.73103038 -0.88768366 -1.35359 0.048182551 -375.51343 0 1355100 -375.51343 -375.51343 0.0063513129 0.0055266361 0.0066568285 0.006870474 -375.51343 0 1355200 -375.51343 -375.51343 4.682893e-05 0.00092524665 -0.00063983141 -0.00014492845 -375.51343 0 1355300 -375.51343 -375.51343 -8.2904519e-05 -8.9724397e-05 -9.2277255e-05 -6.6711906e-05 -375.51343 0 1355400 -375.51343 -375.51343 -5.4788402e-08 -1.7436597e-06 5.193954e-08 1.5273549e-06 -375.51343 0 1355500 -375.51343 -375.51343 -1.8983265e-08 -3.0153481e-08 -1.572654e-08 -1.1069775e-08 -375.51343 0 1355529 -375.51343 -375.51343 1.27137e-08 2.4825211e-08 -7.8230084e-09 2.1138896e-08 -375.51343 0 Loop time of 1.00944 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.307645499 -375.513429882 -375.513429882 Force two-norm initial, final = 2.18545 4.35309e-11 Force max component initial, final = 0.924022 3.21252e-11 Final line search alpha, max atom move = 1 3.21252e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90467 | 0.90467 | 0.90467 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03076 | 0.03076 | 0.03076 | 0.0 | 3.05 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.10 Other | | 0.0728 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17638 ave 17638 max 17638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17638 Ave neighs/atom = 152.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355529 -375.56097 -375.56097 -178.23946 603.98773 -608.89509 -529.81102 -375.56097 0 1355600 -375.75297 -375.75297 44.754452 -15.334819 28.963345 120.63483 -375.75297 0 1355700 -375.7561 -375.7561 -24.210322 -35.626881 18.588154 -55.59224 -375.7561 0 1355800 -375.75634 -375.75634 -2.1650521 0.62116799 -5.9308634 -1.1854609 -375.75634 0 1355900 -375.75635 -375.75635 -1.3184714 -1.3814616 -2.1551941 -0.41875847 -375.75635 0 1356000 -375.75635 -375.75635 -0.0053163784 -0.033241084 -0.010469868 0.027761817 -375.75635 0 1356100 -375.75635 -375.75635 -0.00041588438 -0.0007560419 0.0001082022 -0.00059981344 -375.75635 0 1356200 -375.75635 -375.75635 -0.00036207472 -0.00065315676 -0.00028194737 -0.00015112004 -375.75635 0 1356300 -375.75635 -375.75635 9.6745764e-08 3.5586317e-08 9.803443e-08 1.5661654e-07 -375.75635 0 1356384 -375.75635 -375.75635 5.2039003e-09 -1.2989313e-08 1.9681618e-08 8.9193966e-09 -375.75635 0 Loop time of 0.989585 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.560968654 -375.756347838 -375.756347838 Force two-norm initial, final = 2.08039 3.31938e-11 Force max component initial, final = 0.788523 2.54892e-11 Final line search alpha, max atom move = 1 2.54892e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90312 | 0.90312 | 0.90312 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018219 | 0.018219 | 0.018219 | 0.0 | 1.84 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.10 Other | | 0.0671 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17638 ave 17638 max 17638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17638 Ave neighs/atom = 152.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356384 -375.77883 -375.77883 42.39098 283.58952 -361.11599 204.69941 -375.77883 0 1356400 -375.97355 -375.97355 77.172136 139.61419 168.43544 -76.533219 -375.97355 0 1356500 -376.00245 -376.00245 -16.524216 -12.004654 -3.7283842 -33.83961 -376.00245 0 1356600 -376.0035 -376.0035 28.959044 12.832856 43.690091 30.354184 -376.0035 0 1356700 -376.00358 -376.00358 -4.3628215 -1.5080734 -12.936448 1.3560573 -376.00358 0 1356800 -376.00359 -376.00359 0.039547189 0.0017059558 0.048212169 0.068723443 -376.00359 0 1356900 -376.00359 -376.00359 0.035479878 0.011041239 0.024776198 0.070622196 -376.00359 0 1356914 -376.00359 -376.00359 0.027082838 0.0075459539 0.019371075 0.054331486 -376.00359 0 Loop time of 0.608378 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.778827314 -376.003585719 -376.003585719 Force two-norm initial, final = 1.76536 7.74378e-05 Force max component initial, final = 0.527387 7.01897e-05 Final line search alpha, max atom move = 1 7.01897e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55481 | 0.55481 | 0.55481 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011293 | 0.011293 | 0.011293 | 0.0 | 1.86 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.11 Other | | 0.04151 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17622 ave 17622 max 17622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17622 Ave neighs/atom = 151.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356914 -376.05503 -376.05503 8.5485287 -546.33623 -131.36956 703.35138 -376.05503 0 1357000 -376.26595 -376.26595 -2.3019701 15.627953 30.543187 -53.07705 -376.26595 0 1357100 -376.26759 -376.26759 1.3224919 4.9157765 7.4148703 -8.3631709 -376.26759 0 1357200 -376.26783 -376.26783 7.6084595 7.9133568 11.265341 3.6466811 -376.26783 0 1357300 -376.26783 -376.26783 -0.080039145 -0.078382286 -0.07333518 -0.088399968 -376.26783 0 1357400 -376.26783 -376.26783 0.00075265206 0.011116355 -0.0063643959 -0.0024940028 -376.26783 0 1357500 -376.26783 -376.26783 0.0014099604 0.00098764288 0.0020672733 0.0011749649 -376.26783 0 1357600 -376.26783 -376.26783 2.528025e-06 4.3688393e-05 2.755814e-05 -6.3662458e-05 -376.26783 0 1357680 -376.26783 -376.26783 3.4910485e-06 3.142309e-06 4.0399617e-06 3.2908747e-06 -376.26783 0 Loop time of 0.897653 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.055034775 -376.267830613 -376.267830613 Force two-norm initial, final = 1.87391 7.8852e-09 Force max component initial, final = 0.909457 5.2254e-09 Final line search alpha, max atom move = 1 5.2254e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80831 | 0.80831 | 0.80831 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01648 | 0.01648 | 0.01648 | 0.0 | 1.84 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.10 Other | | 0.07179 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17662 ave 17662 max 17662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17662 Ave neighs/atom = 152.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357680 -376.31753 -376.31753 -35.061753 -1090.9161 -32.070018 1017.8009 -376.31753 0 1357700 -376.45117 -376.45117 96.560386 174.45609 -138.86783 254.09289 -376.45117 0 1357800 -376.4677 -376.4677 67.661853 117.59937 93.853493 -8.4673047 -376.4677 0 1357900 -376.46806 -376.46806 17.408819 10.042414 47.792744 -5.6087008 -376.46806 0 1358000 -376.4681 -376.4681 -0.1554439 0.25399961 -1.1044354 0.38410408 -376.4681 0 1358100 -376.4681 -376.4681 -0.026527818 0.0064768226 -0.0059367621 -0.080123514 -376.4681 0 1358200 -376.4681 -376.4681 -0.0018184299 -0.0014099832 -0.0034680498 -0.00057725678 -376.4681 0 1358266 -376.4681 -376.4681 -0.00022273533 -0.0001743094 -0.00020891346 -0.00028498313 -376.4681 0 Loop time of 0.677817 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.317529997 -376.468103229 -376.468103229 Force two-norm initial, final = 2.24864 5.91866e-07 Force max component initial, final = 1.4104 3.67564e-07 Final line search alpha, max atom move = 1 3.67564e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61733 | 0.61733 | 0.61733 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012815 | 0.012815 | 0.012815 | 0.0 | 1.89 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.10 Other | | 0.04687 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17686 ave 17686 max 17686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17686 Ave neighs/atom = 152.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358266 -376.44596 -376.44596 -62.081654 -1143.3506 123.19639 833.90927 -376.44596 0 1358300 -376.53873 -376.53873 -4.226589 -9.2164965 60.289718 -63.752989 -376.53873 0 1358400 -376.54261 -376.54261 -0.60275797 0.11081772 -3.2291615 1.3100698 -376.54261 0 1358500 -376.54261 -376.54261 -0.14158655 -0.14469146 -0.27793471 -0.0021334921 -376.54261 0 1358600 -376.54261 -376.54261 -0.0076270996 -0.021871175 0.010077365 -0.011087489 -376.54261 0 1358603 -376.54261 -376.54261 -0.023085764 -0.018767945 -0.028657686 -0.021831662 -376.54261 0 Loop time of 0.378823 on 1 procs for 337 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 = -376.445957444 -376.542614703 -376.542614703 Force two-norm initial, final = 2.04012 5.52226e-05 Force max component initial, final = 1.47805 3.70032e-05 Final line search alpha, max atom move = 1 3.70032e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34473 | 0.34473 | 0.34473 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072176 | 0.0072176 | 0.0072176 | 0.0 | 1.91 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.11 Other | | 0.02638 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17700 ave 17700 max 17700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17700 Ave neighs/atom = 152.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358603 -376.49787 -376.49787 -282.4195 -1242.791 117.77215 277.76035 -376.49787 0 1358700 -376.57164 -376.57164 -6.6707843 -13.966537 10.17886 -16.224676 -376.57164 0 1358800 -376.57224 -376.57224 -1.9214648 1.199025 -5.2891319 -1.6742876 -376.57224 0 1358900 -376.57227 -376.57227 0.87651969 1.4990891 1.257417 -0.12694702 -376.57227 0 1359000 -376.57227 -376.57227 0.00044011111 -0.017447956 -0.027927878 0.046696168 -376.57227 0 1359100 -376.57227 -376.57227 0.00087802361 -0.0035899043 -0.0027644867 0.0089884618 -376.57227 0 1359200 -376.57227 -376.57227 4.0740497e-06 5.8275428e-06 -2.1257577e-06 8.5203638e-06 -376.57227 0 1359300 -376.57227 -376.57227 4.0597164e-07 8.7204882e-07 -2.8381422e-07 6.2968034e-07 -376.57227 0 1359400 -376.57227 -376.57227 -3.8581906e-09 -6.0081435e-09 -2.1102502e-08 1.5536074e-08 -376.57227 0 1359402 -376.57227 -376.57227 4.3504666e-09 1.0473218e-08 7.9308437e-09 -5.3526621e-09 -376.57227 0 Loop time of 0.930907 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.497869071 -376.572273147 -376.572273147 Force two-norm initial, final = 1.8418 2.02331e-11 Force max component initial, final = 1.60542 1.35479e-11 Final line search alpha, max atom move = 1 1.35479e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84826 | 0.84826 | 0.84826 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 1.86 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.10 Other | | 0.06424 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359402 -376.61232 -376.61232 -362.00129 -666.70955 -7.7201716 -411.57415 -376.61232 0 1359500 -376.67474 -376.67474 6.3916875 10.863263 10.146592 -1.8347933 -376.67474 0 1359600 -376.67497 -376.67497 -0.44052191 -0.039994149 0.12545714 -1.4070287 -376.67497 0 1359700 -376.67497 -376.67497 -0.1248523 -0.0059488881 -0.020022334 -0.34858567 -376.67497 0 1359800 -376.67497 -376.67497 0.0072225288 0.018236602 0.09449271 -0.091061725 -376.67497 0 1359900 -376.67497 -376.67497 -0.003411378 0.000753542 -0.0066220948 -0.0043655811 -376.67497 0 1360000 -376.67497 -376.67497 -7.7460978e-05 -5.449559e-05 -8.0351828e-05 -9.7535516e-05 -376.67497 0 1360100 -376.67497 -376.67497 -2.074093e-06 -9.5227633e-07 -3.0401324e-06 -2.2298703e-06 -376.67497 0 1360200 -376.67497 -376.67497 -3.5260816e-09 -1.1392143e-08 -1.1571875e-08 1.2385773e-08 -376.67497 0 1360259 -376.67497 -376.67497 4.4185193e-09 3.4275799e-09 3.3808683e-09 6.4471097e-09 -376.67497 0 Loop time of 0.987386 on 1 procs for 857 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 = -376.612315129 -376.674971346 -376.674971346 Force two-norm initial, final = 1.31793 1.16042e-11 Force max component initial, final = 0.859169 8.29171e-12 Final line search alpha, max atom move = 1 8.29171e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89404 | 0.89404 | 0.89404 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019363 | 0.019363 | 0.019363 | 0.0 | 1.96 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.10 Other | | 0.07282 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17748 ave 17748 max 17748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17748 Ave neighs/atom = 153 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360259 -376.82965 -376.82965 -551.99808 58.160155 -214.335 -1499.8194 -376.82965 0 1360300 -376.89261 -376.89261 -166.66104 -405.39189 -83.607213 -10.984019 -376.89261 0 1360400 -376.89719 -376.89719 10.156398 2.4488979 31.955902 -3.9356048 -376.89719 0 1360500 -376.89738 -376.89738 30.625448 22.719643 39.390474 29.766228 -376.89738 0 1360600 -376.89739 -376.89739 -0.28107717 -0.8466338 -0.13240818 0.13581047 -376.89739 0 1360700 -376.89739 -376.89739 -0.41395466 -0.34940428 -0.7914822 -0.10097751 -376.89739 0 1360800 -376.89739 -376.89739 -0.12428398 -0.07611081 0.041424235 -0.33816536 -376.89739 0 1360900 -376.89739 -376.89739 -0.093255016 -0.033898907 -0.13574873 -0.11011741 -376.89739 0 1361000 -376.89739 -376.89739 -0.011821275 -0.05011576 0.00068955462 0.013962381 -376.89739 0 1361068 -376.89739 -376.89739 -0.0012563283 -0.00088532312 -0.0016557154 -0.0012279464 -376.89739 0 Loop time of 0.922283 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 = -376.829651671 -376.897394991 -376.897394991 Force two-norm initial, final = 2.13846 2.88891e-06 Force max component initial, final = 1.92829 2.12292e-06 Final line search alpha, max atom move = 1 2.12292e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83927 | 0.83927 | 0.83927 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017321 | 0.017321 | 0.017321 | 0.0 | 1.88 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.10 Other | | 0.06462 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 153.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361068 -377.09986 -377.09986 -230.4372 1388.9382 20.278737 -2100.5285 -377.09986 0 1361100 -377.17876 -377.17876 300.37835 599.24229 230.68637 71.206376 -377.17876 0 1361200 -377.18602 -377.18602 3.6955561 -19.895218 44.705368 -13.723482 -377.18602 0 1361300 -377.18624 -377.18624 1.2824322 -0.0011825131 3.0612422 0.78723685 -377.18624 0 1361400 -377.18626 -377.18626 -0.79388828 -0.77833935 -0.71657591 -0.88674958 -377.18626 0 1361481 -377.18626 -377.18626 -0.0134236 -0.014254157 0.0010280892 -0.027044733 -377.18626 0 Loop time of 0.510334 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.099855716 -377.18625776 -377.18625776 Force two-norm initial, final = 3.3648 6.94524e-05 Force max component initial, final = 2.69448 3.48603e-05 Final line search alpha, max atom move = 1 3.48603e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44202 | 0.44202 | 0.44202 | 0.0 | 86.61 Neigh | 0.02326 | 0.02326 | 0.02326 | 0.0 | 4.56 Comm | 0.0099342 | 0.0099342 | 0.0099342 | 0.0 | 1.95 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.09 Other | | 0.03457 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361481 -377.27703 -377.27703 -185.02208 2273.8051 -32.849754 -2796.0216 -377.27703 0 1361500 -377.41058 -377.41058 391.77931 528.16458 412.07472 235.09863 -377.41058 0 1361600 -377.45043 -377.45043 62.836407 21.557977 95.278631 71.672612 -377.45043 0 1361700 -377.45169 -377.45169 -3.6202254 -18.82347 -27.271094 35.233888 -377.45169 0 1361800 -377.45181 -377.45181 -13.772783 -11.135043 -15.227782 -14.955525 -377.45181 0 1361900 -377.45183 -377.45183 -0.83963211 0.24086803 -4.0347896 1.2750252 -377.45183 0 1362000 -377.45183 -377.45183 -0.055980261 -0.050748378 -0.023592832 -0.093599572 -377.45183 0 1362100 -377.45183 -377.45183 -0.0024369297 -0.0010070099 -0.0045750865 -0.0017286928 -377.45183 0 1362114 -377.45183 -377.45183 -0.0033520497 -0.0048466276 -0.0086982854 0.0034887638 -377.45183 0 Loop time of 0.787102 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.277032825 -377.451829082 -377.451829082 Force two-norm initial, final = 4.73917 1.36102e-05 Force max component initial, final = 3.58217 1.11197e-05 Final line search alpha, max atom move = 1 1.11197e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66843 | 0.66843 | 0.66843 | 0.0 | 84.92 Neigh | 0.046853 | 0.046853 | 0.046853 | 0.0 | 5.95 Comm | 0.016221 | 0.016221 | 0.016221 | 0.0 | 2.06 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.09 Other | | 0.05473 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17956 ave 17956 max 17956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17956 Ave neighs/atom = 154.793 Neighbor list builds = 87 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362114 -377.414 -377.414 232.14728 2592.713 101.32328 -1997.5944 -377.414 0 1362200 -377.63675 -377.63675 4.600371 -58.891647 14.021641 58.67112 -377.63675 0 1362300 -377.63981 -377.63981 4.5471342 -28.726215 29.541746 12.825872 -377.63981 0 1362400 -377.64023 -377.64023 1.4989098 1.2600964 2.959286 0.27734692 -377.64023 0 1362500 -377.64024 -377.64024 -0.28176995 -0.28496005 -0.2627918 -0.29755799 -377.64024 0 1362600 -377.64024 -377.64024 -0.00010454265 0.0019522091 -0.0022076251 -5.8211973e-05 -377.64024 0 1362700 -377.64024 -377.64024 -0.00046782269 -0.00027902396 -0.00055417187 -0.00057027223 -377.64024 0 1362739 -377.64024 -377.64024 0.00010380672 0.00010611738 0.00011848681 8.6815976e-05 -377.64024 0 Loop time of 0.747302 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.414004759 -377.640236734 -377.640236734 Force two-norm initial, final = 4.37407 2.58708e-07 Force max component initial, final = 3.31811 1.51625e-07 Final line search alpha, max atom move = 1 1.51625e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67323 | 0.67323 | 0.67323 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013844 | 0.013844 | 0.013844 | 0.0 | 1.85 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.10 Other | | 0.05934 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17926 ave 17926 max 17926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17926 Ave neighs/atom = 154.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362739 -377.40295 -377.40295 1159.4687 3185.8021 693.5834 -400.97944 -377.40295 0 1362800 -377.62631 -377.62631 -109.58898 -203.126 10.169266 -135.8102 -377.62631 0 1362900 -377.62886 -377.62886 41.510407 52.754058 44.373301 27.403863 -377.62886 0 1363000 -377.62927 -377.62927 -8.660171 -8.8884665 -17.914687 0.82264084 -377.62927 0 1363100 -377.62928 -377.62928 -0.74176702 -1.0927312 -1.3901764 0.25760656 -377.62928 0 1363200 -377.62928 -377.62928 -0.71195608 -0.87886411 -0.54210576 -0.71489837 -377.62928 0 1363300 -377.62928 -377.62928 -0.029802552 -0.040817909 -0.030781528 -0.01780822 -377.62928 0 1363400 -377.62928 -377.62928 -0.0017413434 0.0047155725 -0.012103649 0.0021640464 -377.62928 0 1363500 -377.62928 -377.62928 -0.0001140056 4.8813816e-05 -0.00017246118 -0.00021836944 -377.62928 0 1363543 -377.62928 -377.62928 2.4426871e-08 1.1421252e-05 5.2323114e-06 -1.6580283e-05 -377.62928 0 Loop time of 0.957398 on 1 procs for 804 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 = -377.402948428 -377.629283089 -377.629283089 Force two-norm initial, final = 4.43418 2.69138e-08 Force max component initial, final = 4.0789 2.12891e-08 Final line search alpha, max atom move = 1 2.12891e-08 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86282 | 0.86282 | 0.86282 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017841 | 0.017841 | 0.017841 | 0.0 | 1.86 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.10 Other | | 0.07563 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17900 ave 17900 max 17900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17900 Ave neighs/atom = 154.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363543 -377.08354 -377.08354 1632.6961 2465.4945 1179.5559 1253.038 -377.08354 0 1363600 -377.35037 -377.35037 -29.790745 -7.6911604 -15.25058 -66.430495 -377.35037 0 1363700 -377.35136 -377.35136 0.56155071 7.6360007 -1.8411102 -4.1102384 -377.35136 0 1363800 -377.35143 -377.35143 -2.4661913 -2.161564 -4.3765991 -0.86041084 -377.35143 0 1363900 -377.35144 -377.35144 0.034153663 0.24780043 -0.0037016258 -0.14163782 -377.35144 0 1364000 -377.35144 -377.35144 0.046994136 0.0055412735 0.092428778 0.043012356 -377.35144 0 1364063 -377.35144 -377.35144 -0.00043836593 0.0072531518 -0.014834028 0.006265778 -377.35144 0 Loop time of 0.617647 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.08354186 -377.351441069 -377.351441069 Force two-norm initial, final = 4.19405 2.44164e-05 Force max component initial, final = 3.16347 1.9063e-05 Final line search alpha, max atom move = 1 1.9063e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55234 | 0.55234 | 0.55234 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011127 | 0.011127 | 0.011127 | 0.0 | 1.80 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.11 Other | | 0.05341 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17904 ave 17904 max 17904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17904 Ave neighs/atom = 154.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364063 -376.54959 -376.54959 2014.6731 1626.49 1698.1606 2719.3686 -376.54959 0 1364100 -376.88827 -376.88827 -175.59527 -1.0772201 -314.3522 -211.35639 -376.88827 0 1364200 -376.91751 -376.91751 -57.338373 -26.394016 -98.060439 -47.560666 -376.91751 0 1364300 -376.92074 -376.92074 7.1697816 2.3905362 13.539024 5.5797849 -376.92074 0 1364400 -376.92081 -376.92081 -0.49774433 -0.72714282 -0.093001653 -0.67308851 -376.92081 0 1364500 -376.92081 -376.92081 0.0066416721 -0.004120262 0.027107054 -0.0030617756 -376.92081 0 1364510 -376.92081 -376.92081 -0.0014349855 -0.0029799169 -0.0020956505 0.00077061085 -376.92081 0 Loop time of 0.521974 on 1 procs for 447 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 = -376.549590625 -376.92081487 -376.92081487 Force two-norm initial, final = 5.07138 6.85618e-06 Force max component initial, final = 3.49401 3.83436e-06 Final line search alpha, max atom move = 1 3.83436e-06 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47403 | 0.47403 | 0.47403 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096352 | 0.0096352 | 0.0096352 | 0.0 | 1.85 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.11 Other | | 0.03764 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17912 Ave neighs/atom = 154.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364510 -376.17878 -376.17878 2285.8069 1095.2635 1677.7204 4084.4366 -376.17878 0 1364600 -376.57367 -376.57367 56.214776 -149.03192 105.31176 212.36449 -376.57367 0 1364700 -376.57987 -376.57987 -15.027892 -21.513222 -30.555422 6.9849676 -376.57987 0 1364800 -376.58095 -376.58095 -0.20169868 1.4025003 2.668201 -4.6757974 -376.58095 0 1364900 -376.58098 -376.58098 -2.0498843 -1.5258252 -1.8156959 -2.8081317 -376.58098 0 1365000 -376.58098 -376.58098 0.2066908 -0.083247272 -0.52958418 1.2329038 -376.58098 0 1365100 -376.58098 -376.58098 0.15344258 0.17475051 0.19323527 0.092341968 -376.58098 0 1365200 -376.58098 -376.58098 0.00057556905 -0.0043610433 -0.02615319 0.032240941 -376.58098 0 1365242 -376.58098 -376.58098 -0.00024081004 -0.0013305035 0.0014203205 -0.00081224715 -376.58098 0 Loop time of 0.864926 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.178783547 -376.580979458 -376.580979458 Force two-norm initial, final = 6.28831 5.15179e-06 Force max component initial, final = 5.25223 1.83334e-06 Final line search alpha, max atom move = 1 1.83334e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78235 | 0.78235 | 0.78235 | 0.0 | 90.45 Neigh | 0.006042 | 0.006042 | 0.006042 | 0.0 | 0.70 Comm | 0.016412 | 0.016412 | 0.016412 | 0.0 | 1.90 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.10 Other | | 0.05914 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17610 ave 17610 max 17610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17610 Ave neighs/atom = 151.81 Neighbor list builds = 11 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365242 -376.10151 -376.10151 1487.8745 -245.10395 841.28393 3867.4435 -376.10151 0 1365300 -376.40075 -376.40075 -104.9237 -268.71786 77.174403 -123.22766 -376.40075 0 1365400 -376.41174 -376.41174 -169.01426 -86.530688 -117.43276 -303.07932 -376.41174 0 1365500 -376.4124 -376.4124 -15.257123 -14.894878 9.3224763 -40.198966 -376.4124 0 1365600 -376.41244 -376.41244 -0.31509021 2.5511584 -3.3628015 -0.13362751 -376.41244 0 1365700 -376.41245 -376.41245 0.52257718 0.35837714 0.66026921 0.54908518 -376.41245 0 1365779 -376.41245 -376.41245 0.012336358 0.015411459 0.011350671 0.010246942 -376.41245 0 Loop time of 0.659751 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.10150748 -376.412447111 -376.412447111 Force two-norm initial, final = 5.52796 3.01008e-05 Force max component initial, final = 4.98462 1.99656e-05 Final line search alpha, max atom move = 1 1.99656e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56192 | 0.56192 | 0.56192 | 0.0 | 85.17 Neigh | 0.038948 | 0.038948 | 0.038948 | 0.0 | 5.90 Comm | 0.014451 | 0.014451 | 0.014451 | 0.0 | 2.19 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.09 Other | | 0.04374 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17516 ave 17516 max 17516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17516 Ave neighs/atom = 151 Neighbor list builds = 73 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365779 -376.15304 -376.15304 902.70553 -447.04377 38.499597 3116.6608 -376.15304 0 1365800 -376.31736 -376.31736 -251.41664 -125.03355 -677.3326 48.116227 -376.31736 0 1365900 -376.34136 -376.34136 -65.346905 -56.139428 -121.72255 -18.178734 -376.34136 0 1366000 -376.34659 -376.34659 17.744165 30.41187 -0.44878866 23.269415 -376.34659 0 1366100 -376.34702 -376.34702 -1.4902945 -6.2252302 -2.3297243 4.0840711 -376.34702 0 1366200 -376.34702 -376.34702 -0.23837513 -0.14652052 -0.26823258 -0.30037229 -376.34702 0 1366300 -376.34702 -376.34702 -0.0011687927 -0.0020901044 6.2220721e-05 -0.0014784944 -376.34702 0 1366400 -376.34702 -376.34702 -0.00014376285 -0.00044102352 -0.00033382996 0.00034356493 -376.34702 0 1366500 -376.34702 -376.34702 2.2452106e-05 2.0234947e-05 2.7491817e-05 1.9629554e-05 -376.34702 0 1366600 -376.34702 -376.34702 -7.6197552e-08 -6.5552313e-08 -9.3893767e-08 -6.9146575e-08 -376.34702 0 1366641 -376.34702 -376.34702 8.0589234e-10 1.9567827e-09 -4.2202607e-09 4.6811551e-09 -376.34702 0 Loop time of 1.003 on 1 procs for 862 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 = -376.153038071 -376.347019915 -376.347019915 Force two-norm initial, final = 4.39103 9.37744e-12 Force max component initial, final = 4.02734 6.02203e-12 Final line search alpha, max atom move = 1 6.02203e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89324 | 0.89324 | 0.89324 | 0.0 | 89.06 Neigh | 0.020766 | 0.020766 | 0.020766 | 0.0 | 2.07 Comm | 0.019605 | 0.019605 | 0.019605 | 0.0 | 1.95 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.11 Other | | 0.06812 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17484 ave 17484 max 17484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17484 Ave neighs/atom = 150.724 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366641 -376.16195 -376.16195 97.51054 -996.43819 -462.97165 1751.9415 -376.16195 0 1366700 -376.2528 -376.2528 7.1828951 4.4757696 19.682949 -2.6100336 -376.2528 0 1366800 -376.25345 -376.25345 -7.5091479 -8.4717715 -18.737152 4.6814802 -376.25345 0 1366900 -376.25347 -376.25347 1.437621 1.195178 1.8967189 1.2209661 -376.25347 0 1367000 -376.25347 -376.25347 -0.00072185024 0.55170995 -0.27746778 -0.27640773 -376.25347 0 1367100 -376.25347 -376.25347 0.0021234489 0.0022200719 0.0041779238 -2.76492e-05 -376.25347 0 1367200 -376.25347 -376.25347 0.0002027514 0.00016964932 0.00019948028 0.00023912461 -376.25347 0 1367300 -376.25347 -376.25347 3.1213936e-08 4.8365767e-08 1.9978774e-07 -1.5451169e-07 -376.25347 0 1367393 -376.25347 -376.25347 -3.6242707e-09 -4.0531294e-09 -4.8600914e-09 -1.9595913e-09 -376.25347 0 Loop time of 0.870644 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.161947165 -376.253466788 -376.253466788 Force two-norm initial, final = 2.9337 1.61608e-11 Force max component initial, final = 2.27065 6.30152e-12 Final line search alpha, max atom move = 1 6.30152e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79317 | 0.79317 | 0.79317 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016216 | 0.016216 | 0.016216 | 0.0 | 1.86 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.10 Other | | 0.06028 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367393 -376.03077 -376.03077 -79.488838 -849.48363 -449.65024 1060.6674 -376.03077 0 1367400 -376.07002 -376.07002 243.22304 148.08383 122.14797 459.43733 -376.07002 0 1367500 -376.10002 -376.10002 -2.4091569 -39.710205 -20.447301 52.930035 -376.10002 0 1367600 -376.1007 -376.1007 1.9609354 1.0005331 4.2920435 0.59022947 -376.1007 0 1367700 -376.10081 -376.10081 -1.0791228 -1.6754251 0.77519058 -2.3371338 -376.10081 0 1367800 -376.10082 -376.10082 -1.4251408 -2.7981374 -1.5450946 0.06780962 -376.10082 0 1367900 -376.10082 -376.10082 -0.0044364987 -0.010304376 -0.011978821 0.0089737006 -376.10082 0 1368000 -376.10082 -376.10082 -0.00085500733 -0.00093047228 2.9087894e-05 -0.0016636376 -376.10082 0 1368005 -376.10082 -376.10082 0.0013308519 0.0020629741 1.107259e-05 0.001918509 -376.10082 0 Loop time of 0.696432 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.030774979 -376.100816981 -376.100816981 Force two-norm initial, final = 2.06953 3.71113e-06 Force max component initial, final = 1.37481 2.67168e-06 Final line search alpha, max atom move = 1 2.67168e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63113 | 0.63113 | 0.63113 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013067 | 0.013067 | 0.013067 | 0.0 | 1.88 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.11 Other | | 0.05133 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17576 ave 17576 max 17576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17576 Ave neighs/atom = 151.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368005 -375.82624 -375.82624 -22.017273 -421.10329 -40.240649 395.29212 -375.82624 0 1368100 -375.8995 -375.8995 -9.8106312 0.12122261 -1.6780257 -27.875091 -375.8995 0 1368200 -375.90171 -375.90171 9.1773202 -38.383993 13.798821 52.117133 -375.90171 0 1368300 -375.90188 -375.90188 -2.0713287 -4.6527815 -3.050395 1.4891906 -375.90188 0 1368400 -375.90189 -375.90189 0.41120903 0.4825504 0.46347869 0.28759801 -375.90189 0 1368500 -375.90189 -375.90189 0.38892333 0.51540954 0.46444743 0.18691301 -375.90189 0 1368600 -375.90189 -375.90189 0.55236027 0.63009412 0.70899028 0.31799641 -375.90189 0 1368700 -375.90189 -375.90189 0.059975164 0.045973474 0.0063415577 0.12761046 -375.90189 0 1368800 -375.90189 -375.90189 -0.027865808 -0.022283971 -0.038502809 -0.022810644 -375.90189 0 1368821 -375.90189 -375.90189 -0.00019975794 -0.00023261007 -0.00010484185 -0.0002618219 -375.90189 0 Loop time of 0.927476 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.826235636 -375.901889853 -375.901889853 Force two-norm initial, final = 1.01284 1.31337e-06 Force max component initial, final = 0.545441 6.00355e-07 Final line search alpha, max atom move = 1 6.00355e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84476 | 0.84476 | 0.84476 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017459 | 0.017459 | 0.017459 | 0.0 | 1.88 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.10 Other | | 0.06416 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17634 ave 17634 max 17634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17634 Ave neighs/atom = 152.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368821 -375.62262 -375.62262 1.6670039 352.82727 265.99661 -613.82288 -375.62262 0 1368900 -375.81178 -375.81178 51.459163 23.557414 54.703773 76.116302 -375.81178 0 1369000 -375.81308 -375.81308 9.9008252 37.777665 -6.7814824 -1.2937071 -375.81308 0 1369100 -375.81323 -375.81323 -3.436484 -8.4962159 -6.1989119 4.3856757 -375.81323 0 1369200 -375.81325 -375.81325 -2.3667926 -2.3877721 -2.1193641 -2.5932415 -375.81325 0 1369300 -375.81325 -375.81325 0.21930513 0.31824503 0.87513649 -0.53546611 -375.81325 0 1369400 -375.81325 -375.81325 0.16745399 0.027714312 0.27578891 0.19885875 -375.81325 0 1369500 -375.81325 -375.81325 0.41542363 0.19782555 0.68442827 0.36401708 -375.81325 0 1369600 -375.81325 -375.81325 -0.0070567996 -0.0304813 0.0029328144 0.006378087 -375.81325 0 1369700 -375.81325 -375.81325 0.00018484104 0.00039749018 -0.00047983291 0.00063686586 -375.81325 0 1369769 -375.81325 -375.81325 2.7343567e-07 6.8477807e-07 1.0702636e-07 2.8502576e-08 -375.81325 0 Loop time of 1.11866 on 1 procs for 948 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 = -375.622615595 -375.813248753 -375.813248753 Force two-norm initial, final = 1.2199 4.57407e-09 Force max component initial, final = 0.795208 2.14884e-09 Final line search alpha, max atom move = 1 2.14884e-09 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99193 | 0.99193 | 0.99193 | 0.0 | 88.67 Neigh | 0.02413 | 0.02413 | 0.02413 | 0.0 | 2.16 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 1.94 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.10 Other | | 0.0796 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369769 -375.79374 -375.79374 -214.47165 389.82939 90.505916 -1123.7502 -375.79374 0 1369800 -375.9024 -375.9024 -51.925266 -22.505526 -44.172954 -89.097319 -375.9024 0 1369900 -375.91158 -375.91158 -16.211653 11.270718 -9.5538047 -50.351871 -375.91158 0 1370000 -375.91168 -375.91168 2.4759516 2.5698462 0.40722596 4.4507826 -375.91168 0 1370100 -375.91168 -375.91168 1.155443 -0.2307259 1.7834916 1.9135632 -375.91168 0 1370200 -375.91168 -375.91168 -0.0086666293 -0.037301489 -0.013595599 0.0248972 -375.91168 0 1370300 -375.91168 -375.91168 -6.8439481e-05 -3.5992494e-05 -7.2258696e-05 -9.7067253e-05 -375.91168 0 1370337 -375.91168 -375.91168 -0.00024498695 -0.00022994379 -0.00022371001 -0.00028130705 -375.91168 0 Loop time of 0.64914 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.79374404 -375.911680133 -375.911680133 Force two-norm initial, final = 1.79996 5.53371e-07 Force max component initial, final = 1.45565 3.65023e-07 Final line search alpha, max atom move = 1 3.65023e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59101 | 0.59101 | 0.59101 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012151 | 0.012151 | 0.012151 | 0.0 | 1.87 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.10 Other | | 0.04519 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17678 ave 17678 max 17678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17678 Ave neighs/atom = 152.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370337 -375.97467 -375.97467 -186.48938 1128.6663 105.09902 -1793.2335 -375.97467 0 1370400 -376.06474 -376.06474 -9.5164543 -20.607199 -17.670506 9.7283427 -376.06474 0 1370500 -376.06743 -376.06743 2.92906 7.191682 8.5405795 -6.9450814 -376.06743 0 1370600 -376.06759 -376.06759 16.162102 6.7949136 31.325643 10.36575 -376.06759 0 1370700 -376.06759 -376.06759 -0.00039046825 -0.10344622 0.029804523 0.072470296 -376.06759 0 1370800 -376.06759 -376.06759 -0.00013039139 5.9808585e-07 -0.00065606636 0.00026429409 -376.06759 0 1370894 -376.06759 -376.06759 -3.9746143e-06 -3.1837977e-06 -7.2022378e-06 -1.5378072e-06 -376.06759 0 Loop time of 0.662775 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 = -375.974673491 -376.067594426 -376.067594426 Force two-norm initial, final = 2.93378 1.03873e-08 Force max component initial, final = 2.32025 9.30237e-09 Final line search alpha, max atom move = 1 9.30237e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60403 | 0.60403 | 0.60403 | 0.0 | 91.14 Neigh | 0.0014989 | 0.0014989 | 0.0014989 | 0.0 | 0.23 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 1.84 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.10 Other | | 0.04426 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 153.31 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370894 -376.08494 -376.08494 -196.29686 1080.9762 285.96878 -1955.8355 -376.08494 0 1370900 -376.17296 -376.17296 -1227.3158 -637.25402 -1182.0711 -1862.6221 -376.17296 0 1371000 -376.2205 -376.2205 -92.782662 -165.38346 -0.86656626 -112.09796 -376.2205 0 1371100 -376.22874 -376.22874 14.784911 19.344514 -1.5205221 26.53074 -376.22874 0 1371200 -376.2291 -376.2291 -2.1401417 -1.217277 -5.2964914 0.093343345 -376.2291 0 1371300 -376.22912 -376.22912 0.25176289 6.4288761 -2.5945275 -3.0790599 -376.22912 0 1371400 -376.22913 -376.22913 0.36325447 0.44793495 0.50972202 0.13210646 -376.22913 0 1371500 -376.22913 -376.22913 -0.0022028505 -0.0021109022 -0.002440691 -0.0020569583 -376.22913 0 1371559 -376.22913 -376.22913 -0.00076458726 -0.00036410159 -0.0013217613 -0.00060789892 -376.22913 0 Loop time of 0.811235 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.08494102 -376.229125819 -376.229125819 Force two-norm initial, final = 3.16051 2.2197e-06 Force max component initial, final = 2.52725 1.70261e-06 Final line search alpha, max atom move = 1 1.70261e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6998 | 0.6998 | 0.6998 | 0.0 | 86.26 Neigh | 0.041486 | 0.041486 | 0.041486 | 0.0 | 5.11 Comm | 0.016078 | 0.016078 | 0.016078 | 0.0 | 1.98 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.10 Other | | 0.05297 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17574 ave 17574 max 17574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17574 Ave neighs/atom = 151.5 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371559 -376.23752 -376.23752 -125.53829 828.91413 573.93291 -1779.4619 -376.23752 0 1371600 -376.3943 -376.3943 -115.65174 -193.3895 107.15353 -260.71924 -376.3943 0 1371700 -376.39737 -376.39737 -4.971038 1.5405147 -8.6590772 -7.7945516 -376.39737 0 1371800 -376.39744 -376.39744 -0.13476595 4.2161037 0.37822484 -4.9986264 -376.39744 0 1371900 -376.39745 -376.39745 -0.33617253 -0.39839734 -0.10512889 -0.50499135 -376.39745 0 1372000 -376.39745 -376.39745 -0.19288321 -0.13157721 -0.13005234 -0.31702009 -376.39745 0 1372076 -376.39745 -376.39745 -0.0062848974 -0.002452799 -0.012233138 -0.004168755 -376.39745 0 Loop time of 0.592385 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.237517098 -376.397447725 -376.397447725 Force two-norm initial, final = 2.99183 2.13821e-05 Force max component initial, final = 2.29356 1.57335e-05 Final line search alpha, max atom move = 1 1.57335e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54019 | 0.54019 | 0.54019 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011512 | 0.011512 | 0.011512 | 0.0 | 1.94 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.04001 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372076 -376.34524 -376.34524 156.65813 904.26958 473.92329 -908.21848 -376.34524 0 1372100 -376.5482 -376.5482 -119.83245 -98.115541 -101.64878 -159.73303 -376.5482 0 1372200 -376.5562 -376.5562 -16.243278 -11.684938 -8.9608151 -28.084081 -376.5562 0 1372300 -376.5563 -376.5563 1.1985614 3.1750462 -2.0293885 2.4500265 -376.5563 0 1372400 -376.55632 -376.55632 -0.47243951 -1.157603 0.10853029 -0.36824579 -376.55632 0 1372500 -376.55632 -376.55632 -0.083980373 0.055636007 0.070301753 -0.37787888 -376.55632 0 1372600 -376.55632 -376.55632 -0.025526857 -0.15965462 0.0033568219 0.079717228 -376.55632 0 1372700 -376.55632 -376.55632 0.059106108 0.080199207 0.006295858 0.09082326 -376.55632 0 1372800 -376.55632 -376.55632 0.0014926506 0.0012955791 0.0014447372 0.0017376355 -376.55632 0 1372900 -376.55632 -376.55632 9.688475e-05 5.3427027e-05 0.00030217283 -6.4945605e-05 -376.55632 0 1373000 -376.55632 -376.55632 -1.1971832e-08 -3.254941e-08 1.1491084e-07 -1.1827693e-07 -376.55632 0 1373098 -376.55632 -376.55632 -4.8275158e-09 1.9522205e-09 -1.0311882e-08 -6.1228856e-09 -376.55632 0 Loop time of 1.17938 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.345244284 -376.556323591 -376.556323591 Force two-norm initial, final = 2.3618 1.86893e-11 Force max component initial, final = 1.16961 1.3271e-11 Final line search alpha, max atom move = 1 1.3271e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0768 | 1.0768 | 1.0768 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021731 | 0.021731 | 0.021731 | 0.0 | 1.84 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.11 Other | | 0.07941 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373098 -376.50757 -376.50757 200.03514 576.84623 297.09369 -273.83449 -376.50757 0 1373100 -376.52788 -376.52788 331.79091 -1322.2045 -373.06655 2690.6437 -376.52788 0 1373200 -376.71439 -376.71439 -6.9667581 3.3015185 5.2657657 -29.467558 -376.71439 0 1373300 -376.71555 -376.71555 -38.180604 -41.139333 -26.46372 -46.938759 -376.71555 0 1373400 -376.71558 -376.71558 -0.72398398 0.18842269 0.18370709 -2.5440817 -376.71558 0 1373500 -376.71558 -376.71558 -0.0023669859 -0.0064050903 0.0032972795 -0.0039931469 -376.71558 0 1373600 -376.71558 -376.71558 0.00017927689 0.00022666055 0.00024489255 6.6277578e-05 -376.71558 0 1373700 -376.71558 -376.71558 7.0603383e-06 9.0515379e-06 3.0925733e-06 9.0369037e-06 -376.71558 0 1373800 -376.71558 -376.71558 2.1592297e-08 2.1986251e-08 2.5797306e-08 1.6993333e-08 -376.71558 0 1373879 -376.71558 -376.71558 -4.6823482e-09 -1.2069776e-08 4.1043015e-09 -6.0815704e-09 -376.71558 0 Loop time of 0.909668 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.50757301 -376.715584141 -376.715584141 Force two-norm initial, final = 1.87252 1.83285e-11 Force max component initial, final = 0.742818 1.55641e-11 Final line search alpha, max atom move = 1 1.55641e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82728 | 0.82728 | 0.82728 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017134 | 0.017134 | 0.017134 | 0.0 | 1.88 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.10 Other | | 0.06413 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373879 -376.64787 -376.64787 -184.33038 -716.1795 36.045075 127.1433 -376.64787 0 1373900 -376.83057 -376.83057 -211.95729 -378.85636 52.741281 -309.75679 -376.83057 0 1374000 -376.83861 -376.83861 17.274884 1.5895974 -1.7267905 51.961844 -376.83861 0 1374100 -376.83901 -376.83901 -1.2259018 4.7938605 -3.7269414 -4.7446245 -376.83901 0 1374200 -376.83907 -376.83907 -1.0949363 -0.50212928 -1.2494461 -1.5332336 -376.83907 0 1374300 -376.83907 -376.83907 -0.012195353 -0.006483271 -0.02497114 -0.0051316475 -376.83907 0 1374400 -376.83907 -376.83907 0.0019314237 0.0021190565 0.0024172412 0.0012579735 -376.83907 0 1374500 -376.83907 -376.83907 -3.0641031e-06 -4.0176253e-05 1.0542366e-05 2.0441577e-05 -376.83907 0 1374600 -376.83907 -376.83907 -3.2791041e-08 -2.2459052e-07 2.9506397e-08 9.6711003e-08 -376.83907 0 1374653 -376.83907 -376.83907 -1.1172612e-08 -3.3301722e-09 -8.7620175e-09 -2.1425647e-08 -376.83907 0 Loop time of 0.909878 on 1 procs for 774 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 = -376.647867639 -376.839069257 -376.839069257 Force two-norm initial, final = 1.87726 3.38618e-11 Force max component initial, final = 0.922466 2.75204e-11 Final line search alpha, max atom move = 1 2.75204e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83025 | 0.83025 | 0.83025 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016557 | 0.016557 | 0.016557 | 0.0 | 1.82 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.10 Other | | 0.06197 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374653 -376.59843 -376.59843 392.24122 432.30062 -205.28126 949.70431 -376.59843 0 1374700 -376.62539 -376.62539 -11.296178 -0.33209896 -46.310667 12.754232 -376.62539 0 1374800 -376.62605 -376.62605 -12.56534 -22.28383 9.8122944 -25.224485 -376.62605 0 1374900 -376.62615 -376.62615 -1.9417868 -3.3796478 1.7689634 -4.2146759 -376.62615 0 1375000 -376.62619 -376.62619 0.32491396 0.36275024 0.54147129 0.070520367 -376.62619 0 1375050 -376.62619 -376.62619 -0.0017901744 -0.00090130357 0.025252262 -0.029721482 -376.62619 0 Loop time of 0.456722 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.598428247 -376.626187523 -376.626187523 Force two-norm initial, final = 1.51235 5.9648e-05 Force max component initial, final = 1.22278 3.82578e-05 Final line search alpha, max atom move = 1 3.82578e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41617 | 0.41617 | 0.41617 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085061 | 0.0085061 | 0.0085061 | 0.0 | 1.86 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.10 Other | | 0.03152 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375050 -376.52285 -376.52285 -100.26798 -1082.2983 -130.56625 912.0606 -376.52285 0 1375100 -376.70502 -376.70502 -0.98093183 -562.67933 457.83358 101.90296 -376.70502 0 1375200 -376.70862 -376.70862 0.36038528 16.440525 4.7518644 -20.111233 -376.70862 0 1375300 -376.70888 -376.70888 -3.0315871 2.0614319 -0.59061752 -10.565576 -376.70888 0 1375400 -376.70889 -376.70889 -0.54377939 -1.2791222 0.38882643 -0.74104241 -376.70889 0 1375500 -376.70889 -376.70889 -0.05830184 -0.050327537 0.050948138 -0.17552612 -376.70889 0 1375600 -376.70889 -376.70889 0.044213553 0.040171218 0.029105066 0.063364375 -376.70889 0 1375700 -376.70889 -376.70889 -0.021239554 -0.021912359 -0.016887867 -0.024918437 -376.70889 0 1375800 -376.70889 -376.70889 -0.00070554401 -0.00070211753 -0.00082664172 -0.00058787279 -376.70889 0 1375900 -376.70889 -376.70889 -8.8036741e-07 -7.3549516e-07 -1.2464376e-06 -6.5916952e-07 -376.70889 0 1376000 -376.70889 -376.70889 -2.2964222e-09 -5.2638411e-09 -8.9603392e-10 -7.2939156e-10 -376.70889 0 1376014 -376.70889 -376.70889 3.8842104e-10 -1.9433332e-09 9.1636493e-09 -6.055053e-09 -376.70889 0 Loop time of 1.11765 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.522849269 -376.708887796 -376.708887796 Force two-norm initial, final = 2.39097 1.69713e-11 Force max component initial, final = 1.39449 1.1813e-11 Final line search alpha, max atom move = 1 1.1813e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020567 | 0.020567 | 0.020567 | 0.0 | 1.84 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.11 Other | | 0.07653 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17764 ave 17764 max 17764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17764 Ave neighs/atom = 153.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376014 -376.56462 -376.56462 131.40913 -1131.0592 -36.913245 1562.1999 -376.56462 0 1376100 -376.7143 -376.7143 -11.985029 -17.229249 -15.632136 -3.093703 -376.7143 0 1376200 -376.71531 -376.71531 -15.727329 -24.835294 -8.8069334 -13.53976 -376.71531 0 1376300 -376.71535 -376.71535 1.07147 3.840125 4.653303 -5.2790179 -376.71535 0 1376400 -376.71535 -376.71535 0.33218844 0.17786253 0.40514924 0.41355354 -376.71535 0 1376500 -376.71535 -376.71535 0.037682109 0.024654914 0.048006928 0.040384484 -376.71535 0 1376567 -376.71535 -376.71535 0.00010844772 0.001835027 -0.00089484454 -0.00061483933 -376.71535 0 Loop time of 0.634113 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.5646178 -376.715349473 -376.715349473 Force two-norm initial, final = 2.82174 2.77809e-06 Force max component initial, final = 2.01262 2.37056e-06 Final line search alpha, max atom move = 1 2.37056e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57601 | 0.57601 | 0.57601 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0148 | 0.0148 | 0.0148 | 0.0 | 2.33 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.10 Other | | 0.04259 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376567 -376.56651 -376.56651 513.57662 -784.72494 128.89019 2196.5646 -376.56651 0 1376600 -376.68058 -376.68058 9.2762552 161.69048 -188.66118 54.799457 -376.68058 0 1376700 -376.69395 -376.69395 20.392967 19.380407 17.397894 24.4006 -376.69395 0 1376800 -376.6942 -376.6942 -3.0380049 -16.663715 4.1001828 3.4495175 -376.6942 0 1376900 -376.69421 -376.69421 0.021636153 -0.21929749 0.57135346 -0.2871475 -376.69421 0 1377000 -376.69421 -376.69421 0.0019655771 0.11268909 -0.085320764 -0.02147159 -376.69421 0 1377100 -376.69421 -376.69421 -0.0049385487 0.0045691047 0.0029513189 -0.02233607 -376.69421 0 1377200 -376.69421 -376.69421 0.00028807533 0.0018768777 -0.0023186487 0.001305997 -376.69421 0 1377275 -376.69421 -376.69421 -5.7470284e-06 -0.0006874515 -5.4475678e-05 0.00072468609 -376.69421 0 Loop time of 0.8246 on 1 procs for 708 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 = -376.566506646 -376.694207227 -376.694207227 Force two-norm initial, final = 3.19787 1.33369e-06 Force max component initial, final = 2.83039 9.31745e-07 Final line search alpha, max atom move = 1 9.31745e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75225 | 0.75225 | 0.75225 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015153 | 0.015153 | 0.015153 | 0.0 | 1.84 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.10 Other | | 0.05618 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17792 Ave neighs/atom = 153.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377275 -376.58768 -376.58768 207.12636 -1142.3752 4.7853166 1758.969 -376.58768 0 1377300 -376.66307 -376.66307 686.00029 574.47819 730.84073 752.68194 -376.66307 0 1377400 -376.67821 -376.67821 -27.009521 -77.359498 -10.973408 7.3043427 -376.67821 0 1377500 -376.67854 -376.67854 -1.2501906 -2.5146557 1.8693881 -3.1053042 -376.67854 0 1377600 -376.67856 -376.67856 -0.75791756 -1.1207748 -1.6511255 0.49814763 -376.67856 0 1377700 -376.67856 -376.67856 0.14109493 0.16934416 0.053938331 0.2000023 -376.67856 0 1377800 -376.67856 -376.67856 0.0027722458 0.0027582399 -0.001666902 0.0072253996 -376.67856 0 1377900 -376.67856 -376.67856 0.00073857375 0.00022881102 0.0018293118 0.00015759844 -376.67856 0 1378000 -376.67856 -376.67856 -7.2320564e-05 -6.127237e-05 -8.8023953e-05 -6.7665369e-05 -376.67856 0 1378100 -376.67856 -376.67856 9.5670982e-09 -4.2975149e-09 2.9900819e-08 3.0979906e-09 -376.67856 0 1378149 -376.67856 -376.67856 -2.5596488e-09 -3.5575984e-09 -3.8298027e-09 -2.915452e-10 -376.67856 0 Loop time of 1.02205 on 1 procs for 874 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 = -376.587679167 -376.678558242 -376.678558242 Force two-norm initial, final = 2.83996 8.57749e-12 Force max component initial, final = 2.26878 4.93767e-12 Final line search alpha, max atom move = 1 4.93767e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93011 | 0.93011 | 0.93011 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018931 | 0.018931 | 0.018931 | 0.0 | 1.85 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.10 Other | | 0.07184 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17788 ave 17788 max 17788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17788 Ave neighs/atom = 153.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378149 -376.6369 -376.6369 299.08947 -555.7888 39.826711 1413.2305 -376.6369 0 1378200 -376.69514 -376.69514 -30.505499 -65.094927 20.53177 -46.95334 -376.69514 0 1378300 -376.69737 -376.69737 -27.426349 -11.031726 -13.677619 -57.569702 -376.69737 0 1378400 -376.69749 -376.69749 -5.4069932 -4.9426277 -6.4948001 -4.7835518 -376.69749 0 1378500 -376.6975 -376.6975 0.1035618 -0.031176803 0.20045645 0.14140575 -376.6975 0 1378600 -376.6975 -376.6975 2.5736585e-05 0.00099134075 -0.0006169574 -0.00029717359 -376.6975 0 1378700 -376.6975 -376.6975 -8.3948767e-06 -2.562431e-05 1.1728111e-05 -1.1288431e-05 -376.6975 0 1378800 -376.6975 -376.6975 -1.1269595e-08 -3.1106678e-08 1.2193376e-08 -1.4895482e-08 -376.6975 0 1378812 -376.6975 -376.6975 -5.9030038e-09 -3.0967732e-09 -3.1286825e-09 -1.1483556e-08 -376.6975 0 Loop time of 0.761293 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.636902704 -376.697503656 -376.697503656 Force two-norm initial, final = 2.10103 2.37493e-11 Force max component initial, final = 1.82223 1.4791e-11 Final line search alpha, max atom move = 1 1.4791e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69418 | 0.69418 | 0.69418 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014182 | 0.014182 | 0.014182 | 0.0 | 1.86 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.10 Other | | 0.05205 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17782 ave 17782 max 17782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17782 Ave neighs/atom = 153.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378812 -376.71778 -376.71778 358.99298 -76.468915 93.065924 1060.3819 -376.71778 0 1378900 -376.75768 -376.75768 -3.5679739 -12.871293 -8.5293469 10.696718 -376.75768 0 1379000 -376.75835 -376.75835 -6.3095428 -0.69957341 6.6360394 -24.865095 -376.75835 0 1379100 -376.75837 -376.75837 2.1054384 1.2724726 4.5114469 0.53239574 -376.75837 0 1379200 -376.75837 -376.75837 0.15202662 0.11851348 -0.62643746 0.96400384 -376.75837 0 1379300 -376.75837 -376.75837 -0.083041177 0.32915822 -0.22889938 -0.34938237 -376.75837 0 1379400 -376.75837 -376.75837 -0.0027990889 -0.0009747784 -0.009182006 0.0017595179 -376.75837 0 1379421 -376.75837 -376.75837 0.006313766 0.016892116 -0.0011282102 0.0031773927 -376.75837 0 Loop time of 0.706992 on 1 procs for 609 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 = -376.717776808 -376.758373605 -376.758373605 Force two-norm initial, final = 1.5624 2.24453e-05 Force max component initial, final = 1.36692 2.18054e-05 Final line search alpha, max atom move = 1 2.18054e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63982 | 0.63982 | 0.63982 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013566 | 0.013566 | 0.013566 | 0.0 | 1.92 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.11 Other | | 0.05275 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2645 ave 2645 max 2645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379421 -376.82501 -376.82501 423.3304 735.54652 -58.110594 592.55527 -376.82501 0 1379500 -376.85616 -376.85616 42.379946 -42.11215 61.427307 107.82468 -376.85616 0 1379600 -376.85648 -376.85648 -0.73584828 -0.47011209 -1.802067 0.064634263 -376.85648 0 1379700 -376.85654 -376.85654 0.12973685 0.24055287 0.21569395 -0.067036259 -376.85654 0 1379800 -376.85654 -376.85654 -0.021945932 -0.01992953 -0.025205261 -0.020703006 -376.85654 0 1379861 -376.85654 -376.85654 2.1860911e-06 -6.6645418e-05 2.3744627e-05 4.9459065e-05 -376.85654 0 Loop time of 0.509419 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 = -376.825014988 -376.856538798 -376.856538798 Force two-norm initial, final = 1.41829 1.27053e-07 Force max component initial, final = 0.9487 8.59532e-08 Final line search alpha, max atom move = 1 8.59532e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46356 | 0.46356 | 0.46356 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095716 | 0.0095716 | 0.0095716 | 0.0 | 1.88 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.10 Other | | 0.03571 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17682 ave 17682 max 17682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17682 Ave neighs/atom = 152.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379861 -376.854 -376.854 392.1227 970.19236 -53.139425 259.31515 -376.854 0 1379900 -376.89993 -376.89993 66.620946 34.873321 68.954046 96.035471 -376.89993 0 1380000 -376.90101 -376.90101 -2.6390578 -7.1051683 -0.4633138 -0.34869121 -376.90101 0 1380100 -376.90104 -376.90104 4.5885845 6.9681496 -0.99191882 7.7895228 -376.90104 0 1380200 -376.90104 -376.90104 2.0431946 3.2518868 -0.17364075 3.0513378 -376.90104 0 1380300 -376.90105 -376.90105 0.022593188 0.056863377 0.011525712 -0.00060952569 -376.90105 0 1380337 -376.90105 -376.90105 -0.0050997402 -0.0023801905 0.01242559 -0.02534462 -376.90105 0 Loop time of 0.547079 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.853996404 -376.901045535 -376.901045535 Force two-norm initial, final = 1.48613 4.97332e-05 Force max component initial, final = 1.25278 3.27885e-05 Final line search alpha, max atom move = 1 3.27885e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49846 | 0.49846 | 0.49846 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010305 | 0.010305 | 0.010305 | 0.0 | 1.88 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.10 Other | | 0.03767 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380337 -376.79437 -376.79437 339.48167 1163.0971 -131.54109 -13.110982 -376.79437 0 1380400 -376.8717 -376.8717 30.218657 25.595926 45.811882 19.248164 -376.8717 0 1380500 -376.87235 -376.87235 5.7600497 -3.7270551 7.877317 13.129887 -376.87235 0 1380600 -376.87237 -376.87237 -0.65337754 -0.94359371 -0.9781872 -0.038351717 -376.87237 0 1380700 -376.87237 -376.87237 0.049537964 0.037071028 0.03333565 0.078207215 -376.87237 0 1380800 -376.87237 -376.87237 0.012479417 0.019205307 0.0022588986 0.015974044 -376.87237 0 1380900 -376.87237 -376.87237 0.010928815 0.014325803 0.0083778583 0.010082783 -376.87237 0 1381000 -376.87237 -376.87237 0.0012591529 0.0016015736 2.1324176e-05 0.002154561 -376.87237 0 1381100 -376.87237 -376.87237 1.7967418e-05 1.5029777e-05 2.1238786e-05 1.7633692e-05 -376.87237 0 1381142 -376.87237 -376.87237 1.3262117e-06 1.3508745e-06 1.6428202e-06 9.8494033e-07 -376.87237 0 Loop time of 0.91718 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.794369267 -376.872370585 -376.872370585 Force two-norm initial, final = 1.69264 3.78178e-09 Force max component initial, final = 1.50439 2.12802e-09 Final line search alpha, max atom move = 1 2.12802e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83501 | 0.83501 | 0.83501 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 1.91 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.10 Other | | 0.06361 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381142 -376.59259 -376.59259 703.79427 1730.2808 192.68998 188.41207 -376.59259 0 1381200 -376.72636 -376.72636 22.963187 143.67651 106.37948 -181.16643 -376.72636 0 1381300 -376.73052 -376.73052 -9.1533665 -10.914859 -7.3647249 -9.1805151 -376.73052 0 1381400 -376.73085 -376.73085 2.3312229 -9.5781894 13.512964 3.0588941 -376.73085 0 1381500 -376.73087 -376.73087 2.6574922 3.9397375 1.8312221 2.2015171 -376.73087 0 1381600 -376.73087 -376.73087 0.005955542 0.025409043 -0.046836449 0.039294032 -376.73087 0 1381700 -376.73087 -376.73087 -0.0017129104 0.00033148223 -0.0015056767 -0.0039645368 -376.73087 0 1381792 -376.73087 -376.73087 -4.5234159e-05 -6.4554117e-05 -0.00022030169 0.00014915334 -376.73087 0 Loop time of 0.760532 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.592588335 -376.730873697 -376.730873697 Force two-norm initial, final = 2.45711 5.1843e-07 Force max component initial, final = 2.24005 2.85363e-07 Final line search alpha, max atom move = 1 2.85363e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69305 | 0.69305 | 0.69305 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014301 | 0.014301 | 0.014301 | 0.0 | 1.88 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.10 Other | | 0.05233 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381792 -376.33435 -376.33435 661.03983 1199.4721 334.66898 448.97841 -376.33435 0 1381800 -376.47662 -376.47662 356.35247 20.644076 530.39388 518.01945 -376.47662 0 1381900 -376.80823 -376.80823 -53.152652 32.5777 -74.049461 -117.9862 -376.80823 0 1382000 -376.81728 -376.81728 -53.115951 -79.219784 -12.268178 -67.85989 -376.81728 0 1382100 -376.81764 -376.81764 -4.1920098 1.8065927 -0.43080276 -13.951819 -376.81764 0 1382200 -376.81765 -376.81765 -0.070932735 -0.016761011 -0.01567061 -0.18036658 -376.81765 0 1382300 -376.81765 -376.81765 0.0059484349 -0.037269643 -0.018055144 0.073170092 -376.81765 0 1382400 -376.81765 -376.81765 0.00085611159 0.0010391749 0.00096950078 0.00055965908 -376.81765 0 1382468 -376.81765 -376.81765 1.9986543e-05 1.139961e-05 -7.7741296e-05 0.00012630131 -376.81765 0 Loop time of 0.780887 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.334345717 -376.817651469 -376.817651469 Force two-norm initial, final = 2.1417 2.47041e-07 Force max component initial, final = 1.55302 1.62768e-07 Final line search alpha, max atom move = 1 1.62768e-07 Iterations, force evaluations = 676 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71127 | 0.71127 | 0.71127 | 0.0 | 91.09 Neigh | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.08 Comm | 0.014653 | 0.014653 | 0.014653 | 0.0 | 1.88 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.05343 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382468 -376.40669 -376.40669 705.07416 519.5684 142.37815 1453.2759 -376.40669 0 1382500 -376.63454 -376.63454 -195.1954 -30.393949 -252.68783 -302.50443 -376.63454 0 1382600 -376.64047 -376.64047 36.136289 50.189481 -7.9507025 66.170087 -376.64047 0 1382700 -376.64081 -376.64081 -1.8138411 1.7371166 -6.7954638 -0.3831762 -376.64081 0 1382800 -376.64082 -376.64082 -3.3299708 -4.5426719 -0.68405534 -4.7631852 -376.64082 0 1382900 -376.64082 -376.64082 -0.00051602533 0.19037235 -0.0032582453 -0.18866218 -376.64082 0 1383000 -376.64082 -376.64082 8.829067e-05 -0.00046169112 -0.0051986102 0.0059251733 -376.64082 0 1383100 -376.64082 -376.64082 -1.0500743e-05 2.4291869e-05 4.6223805e-06 -6.0416477e-05 -376.64082 0 1383127 -376.64082 -376.64082 1.9116523e-05 5.8021571e-06 3.6713816e-05 1.4833594e-05 -376.64082 0 Loop time of 0.757829 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.406688236 -376.640823331 -376.640823331 Force two-norm initial, final = 2.49794 5.40307e-08 Force max component initial, final = 1.87761 4.74549e-08 Final line search alpha, max atom move = 1 4.74549e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68984 | 0.68984 | 0.68984 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014394 | 0.014394 | 0.014394 | 0.0 | 1.90 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.11 Other | | 0.05265 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383127 -376.15088 -376.15088 942.38548 -185.47518 342.89336 2669.7383 -376.15088 0 1383200 -376.38637 -376.38637 17.325687 78.722831 -118.1303 91.384527 -376.38637 0 1383300 -376.38739 -376.38739 -3.7730119 -11.147424 5.4754224 -5.6470339 -376.38739 0 1383400 -376.38749 -376.38749 -2.5156296 -3.607845 -3.2423476 -0.6966963 -376.38749 0 1383500 -376.3875 -376.3875 -0.024456589 0.081700383 0.11210923 -0.26717938 -376.3875 0 1383600 -376.3875 -376.3875 0.15053094 -0.094452456 0.14748484 0.39856043 -376.3875 0 1383700 -376.3875 -376.3875 0.056608849 0.088714356 0.065599616 0.015512574 -376.3875 0 1383800 -376.3875 -376.3875 0.011006099 0.024246542 0.0087931513 -2.1397425e-05 -376.3875 0 1383855 -376.3875 -376.3875 0.0022100938 0.0069814423 -0.0080408493 0.0076896885 -376.3875 0 Loop time of 0.847195 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.150879173 -376.387496218 -376.387496218 Force two-norm initial, final = 3.85773 1.71142e-05 Force max component initial, final = 3.45116 1.04167e-05 Final line search alpha, max atom move = 1 1.04167e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77069 | 0.77069 | 0.77069 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016613 | 0.016613 | 0.016613 | 0.0 | 1.96 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.10 Other | | 0.05891 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17712 ave 17712 max 17712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17712 Ave neighs/atom = 152.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383855 -375.90555 -375.90555 1225.6848 -246.09907 445.58444 3477.569 -375.90555 0 1383900 -376.13049 -376.13049 248.47428 388.19459 887.17512 -529.94686 -376.13049 0 1384000 -376.19721 -376.19721 29.009009 42.457511 25.546297 19.023218 -376.19721 0 1384100 -376.19866 -376.19866 4.4352808 -4.1483732 9.4646289 7.9895868 -376.19866 0 1384200 -376.19878 -376.19878 -9.0169744 -1.7262122 -12.389864 -12.934847 -376.19878 0 1384300 -376.19878 -376.19878 1.1784275 1.2913128 1.0069276 1.2370421 -376.19878 0 1384400 -376.19878 -376.19878 0.02940704 0.010585905 0.020293505 0.057341708 -376.19878 0 1384500 -376.19878 -376.19878 0.005920367 0.0038025942 0.0064656494 0.0074928574 -376.19878 0 1384600 -376.19878 -376.19878 -1.3276303e-07 -6.4202027e-06 1.4668596e-06 4.555054e-06 -376.19878 0 1384654 -376.19878 -376.19878 1.7517188e-08 4.7924155e-08 -3.2803764e-08 3.7431172e-08 -376.19878 0 Loop time of 0.968411 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.905553206 -376.19878237 -376.19878237 Force two-norm initial, final = 4.82862 1.23295e-10 Force max component initial, final = 4.50553 6.21378e-11 Final line search alpha, max atom move = 1 6.21378e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84523 | 0.84523 | 0.84523 | 0.0 | 87.28 Neigh | 0.039065 | 0.039065 | 0.039065 | 0.0 | 4.03 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 2.01 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.09 Other | | 0.06362 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17308 ave 17308 max 17308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17308 Ave neighs/atom = 149.207 Neighbor list builds = 76 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384654 -375.88994 -375.88994 1178.566 83.486414 519.70854 2932.5031 -375.88994 0 1384700 -376.03646 -376.03646 -33.555324 -2.3439008 41.399517 -139.72159 -376.03646 0 1384800 -376.03802 -376.03802 -2.0770324 -4.573475 2.0442428 -3.7018651 -376.03802 0 1384900 -376.03807 -376.03807 -2.2929811 -4.1768755 2.1082961 -4.8103638 -376.03807 0 1385000 -376.03808 -376.03808 -0.14929401 0.17158372 -0.53534794 -0.084117814 -376.03808 0 1385100 -376.03808 -376.03808 0.013740314 -0.0006800248 0.035117393 0.0067835746 -376.03808 0 1385200 -376.03808 -376.03808 -0.00056862587 0.00015045562 -0.00091475284 -0.00094158039 -376.03808 0 1385300 -376.03808 -376.03808 2.9182631e-06 2.2764721e-06 2.8745202e-06 3.603797e-06 -376.03808 0 1385400 -376.03808 -376.03808 4.7397057e-08 5.1951981e-08 4.9919712e-08 4.0319478e-08 -376.03808 0 1385412 -376.03808 -376.03808 1.2270999e-08 1.1900119e-10 2.1327709e-08 1.5366286e-08 -376.03808 0 Loop time of 0.865414 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.889935142 -376.038076691 -376.038076691 Force two-norm initial, final = 4.14132 3.59577e-11 Force max component initial, final = 3.80343 2.7712e-11 Final line search alpha, max atom move = 1 2.7712e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7877 | 0.7877 | 0.7877 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016417 | 0.016417 | 0.016417 | 0.0 | 1.90 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.11 Other | | 0.06017 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385412 -375.79345 -375.79345 863.17539 -53.612569 464.30642 2178.8323 -375.79345 0 1385500 -375.90744 -375.90744 15.969625 22.160336 9.3719226 16.376617 -375.90744 0 1385600 -375.90762 -375.90762 1.5360274 0.47722739 4.6414827 -0.51062792 -375.90762 0 1385700 -375.90764 -375.90764 -0.74673119 -1.0172412 -0.061745211 -1.1612071 -375.90764 0 1385800 -375.90764 -375.90764 0.0039675603 0.035394042 -0.0056854629 -0.017805898 -375.90764 0 1385837 -375.90764 -375.90764 -0.00044082131 -0.0025554603 -0.0010299369 0.0022629333 -375.90764 0 Loop time of 0.476587 on 1 procs for 425 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 = -375.793452784 -375.907642064 -375.907642064 Force two-norm initial, final = 3.18381 5.62658e-06 Force max component initial, final = 2.83136 3.32352e-06 Final line search alpha, max atom move = 1 3.32352e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43364 | 0.43364 | 0.43364 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089839 | 0.0089839 | 0.0089839 | 0.0 | 1.89 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.03338 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385837 -375.69823 -375.69823 932.15938 622.97664 503.45909 1670.0424 -375.69823 0 1385900 -375.79513 -375.79513 -94.564276 -127.691 -150.21409 -5.7877406 -375.79513 0 1386000 -375.79567 -375.79567 -0.027452755 -1.005679 0.55016931 0.37315145 -375.79567 0 1386100 -375.79567 -375.79567 0.0018007494 -0.028175343 0.051494643 -0.017917052 -375.79567 0 1386141 -375.79567 -375.79567 0.031056045 0.015822124 0.03864485 0.038701163 -375.79567 0 Loop time of 0.34585 on 1 procs for 304 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 = -375.698225018 -375.795671481 -375.795671481 Force two-norm initial, final = 2.67816 8.74674e-05 Force max component initial, final = 2.17251 5.04365e-05 Final line search alpha, max atom move = 1 5.04365e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3148 | 0.3148 | 0.3148 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065372 | 0.0065372 | 0.0065372 | 0.0 | 1.89 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.11 Other | | 0.02408 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17526 ave 17526 max 17526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17526 Ave neighs/atom = 151.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386141 -375.54554 -375.54554 922.83138 1270.2423 451.15124 1047.1006 -375.54554 0 1386200 -375.64465 -375.64465 -194.88777 -208.71714 -356.25024 -19.695936 -375.64465 0 1386300 -375.64601 -375.64601 -1.6663245 -2.6532933 -6.3149968 3.9693165 -375.64601 0 1386400 -375.64605 -375.64605 -4.3172574 -9.7630157 0.86218606 -4.0509426 -375.64605 0 1386500 -375.64605 -375.64605 0.00030508978 0.015900411 -0.018788192 0.0038030505 -375.64605 0 1386600 -375.64605 -375.64605 0.00068028931 0.0007848346 0.0009205009 0.00033553242 -375.64605 0 1386700 -375.64605 -375.64605 -2.0122934e-06 -3.0057341e-05 4.6695374e-05 -2.2674914e-05 -375.64605 0 1386715 -375.64605 -375.64605 -1.5778098e-05 -6.8665814e-05 -1.9507581e-05 4.0839101e-05 -375.64605 0 Loop time of 0.654481 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.545541447 -375.64605089 -375.64605089 Force two-norm initial, final = 2.42933 1.15038e-07 Force max component initial, final = 1.65491 8.9347e-08 Final line search alpha, max atom move = 1 8.9347e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59415 | 0.59415 | 0.59415 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012105 | 0.012105 | 0.012105 | 0.0 | 1.85 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.10 Other | | 0.04743 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 151.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386715 -375.30278 -375.30278 690.65437 1558.6964 271.55835 241.70833 -375.30278 0 1386800 -375.43949 -375.43949 33.374786 55.71145 2.8304848 41.582423 -375.43949 0 1386900 -375.44045 -375.44045 6.5908462 -0.40530496 7.8394056 12.338438 -375.44045 0 1387000 -375.44051 -375.44051 -0.46973801 -0.47532209 0.20098527 -1.1348772 -375.44051 0 1387100 -375.44051 -375.44051 -0.0062051189 -0.027918554 0.0032199037 0.0060832937 -375.44051 0 1387200 -375.44051 -375.44051 -7.2624249e-05 2.9942455e-06 -6.2394197e-05 -0.0001584728 -375.44051 0 1387300 -375.44051 -375.44051 -8.4860788e-06 -1.8223052e-06 -2.4206988e-05 5.7105717e-07 -375.44051 0 1387309 -375.44051 -375.44051 7.7115135e-05 7.728097e-05 9.2286799e-05 6.1777637e-05 -375.44051 0 Loop time of 0.702536 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.302783399 -375.440510951 -375.440510951 Force two-norm initial, final = 2.30808 1.76956e-07 Force max component initial, final = 2.0334 1.20421e-07 Final line search alpha, max atom move = 1 1.20421e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64006 | 0.64006 | 0.64006 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012772 | 0.012772 | 0.012772 | 0.0 | 1.82 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.10 Other | | 0.04885 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17558 ave 17558 max 17558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17558 Ave neighs/atom = 151.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387309 -375.0827 -375.0827 603.9922 1673.9527 169.13889 -31.11496 -375.0827 0 1387400 -375.28065 -375.28065 -9.7639063 -47.86152 19.058077 -0.48827541 -375.28065 0 1387500 -375.28235 -375.28235 1.832718 19.343927 -26.309506 12.463732 -375.28235 0 1387600 -375.28244 -375.28244 -0.63251679 -1.6863092 -1.8934399 1.6821987 -375.28244 0 1387700 -375.28245 -375.28245 0.90368886 1.5640418 0.12375874 1.0232661 -375.28245 0 1387800 -375.28245 -375.28245 -0.083613622 0.0015449953 -0.09848397 -0.15390189 -375.28245 0 1387900 -375.28245 -375.28245 -0.0036851353 -0.0010571552 -0.00095035644 -0.0090478944 -375.28245 0 1388000 -375.28245 -375.28245 -0.00062321 -0.00066708962 -0.00082624529 -0.00037629509 -375.28245 0 1388091 -375.28245 -375.28245 4.3918667e-08 6.1087258e-07 -7.6585679e-07 2.8674021e-07 -375.28245 0 Loop time of 0.89787 on 1 procs for 782 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 = -375.082702236 -375.282445505 -375.282445505 Force two-norm initial, final = 2.54456 2.35299e-09 Force max component initial, final = 2.18444 9.99277e-10 Final line search alpha, max atom move = 1 9.99277e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81565 | 0.81565 | 0.81565 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016643 | 0.016643 | 0.016643 | 0.0 | 1.85 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.10 Other | | 0.06447 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17582 ave 17582 max 17582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17582 Ave neighs/atom = 151.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388091 -375.02572 -375.02572 308.09216 1011.8767 141.07023 -228.67041 -375.02572 0 1388100 -375.16861 -375.16861 70.489649 1665.8941 -888.10114 -566.32406 -375.16861 0 1388200 -375.21458 -375.21458 -110.79486 -163.14397 -75.593842 -93.646769 -375.21458 0 1388300 -375.21551 -375.21551 1.2807886 -2.8544657 5.8991889 0.79764247 -375.21551 0 1388400 -375.21556 -375.21556 4.5767639 10.380383 3.6998464 -0.34993739 -375.21556 0 1388500 -375.21557 -375.21557 0.06151881 0.058406577 0.072002835 0.054147018 -375.21557 0 1388600 -375.21557 -375.21557 0.0094197837 0.011478514 0.011366036 0.0054148007 -375.21557 0 1388700 -375.21557 -375.21557 0.00029165902 0.00085952931 0.00093122243 -0.00091577468 -375.21557 0 1388800 -375.21557 -375.21557 7.873742e-09 1.6579113e-05 3.6786517e-06 -2.0234143e-05 -375.21557 0 1388804 -375.21557 -375.21557 1.0370889e-06 3.7348915e-06 -1.1564078e-05 1.0940453e-05 -375.21557 0 Loop time of 0.823455 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.025718113 -375.215570185 -375.215570185 Force two-norm initial, final = 2.0462 4.33826e-08 Force max component initial, final = 1.32046 1.50826e-08 Final line search alpha, max atom move = 1 1.50826e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74994 | 0.74994 | 0.74994 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01555 | 0.01555 | 0.01555 | 0.0 | 1.89 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.10 Other | | 0.05699 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388804 -375.05211 -375.05211 -169.58941 206.29559 -108.36909 -606.69473 -375.05211 0 1388900 -375.20683 -375.20683 6.7814695 -16.892728 34.486376 2.7507596 -375.20683 0 1389000 -375.20752 -375.20752 -1.820557 -8.1913123 -8.1436965 10.873338 -375.20752 0 1389100 -375.20754 -375.20754 2.0261869 2.7606726 3.97299 -0.655102 -375.20754 0 1389200 -375.20754 -375.20754 0.19507876 0.13004964 0.16482869 0.29035794 -375.20754 0 1389300 -375.20754 -375.20754 0.027231069 0.057475707 0.033257877 -0.0090403785 -375.20754 0 1389400 -375.20754 -375.20754 0.008586734 0.0094297108 0.0077738571 0.008556634 -375.20754 0 1389500 -375.20754 -375.20754 0.0052998841 -0.004674423 0.0076031016 0.012970974 -375.20754 0 1389600 -375.20754 -375.20754 1.7909758e-06 1.9994624e-06 1.7640132e-06 1.6094516e-06 -375.20754 0 1389700 -375.20754 -375.20754 5.9820356e-08 2.0972157e-08 2.9040007e-08 1.294489e-07 -375.20754 0 1389747 -375.20754 -375.20754 1.1198867e-08 5.8401254e-09 1.2589908e-08 1.5166567e-08 -375.20754 0 Loop time of 1.06622 on 1 procs for 943 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 = -375.052109718 -375.207539916 -375.207539916 Force two-norm initial, final = 1.82775 2.76358e-11 Force max component initial, final = 1.01179 1.97676e-11 Final line search alpha, max atom move = 1 1.97676e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96912 | 0.96912 | 0.96912 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020611 | 0.020611 | 0.020611 | 0.0 | 1.93 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.10 Other | | 0.07522 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 151.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389747 -375.04864 -375.04864 -273.77645 90.538033 -159.76433 -752.10304 -375.04864 0 1389800 -375.18995 -375.18995 1.2286707 59.475467 -89.026785 33.23733 -375.18995 0 1389900 -375.19089 -375.19089 10.31257 14.812565 26.331571 -10.206428 -375.19089 0 1390000 -375.19094 -375.19094 -8.9070416 -6.7695501 -4.2452669 -15.706308 -375.19094 0 1390100 -375.19096 -375.19096 -0.50358411 -1.7364426 2.1548824 -1.9291921 -375.19096 0 1390200 -375.19096 -375.19096 0.27340096 -0.19243282 0.42462213 0.58801358 -375.19096 0 1390300 -375.19096 -375.19096 0.021913054 0.066854538 0.075764723 -0.0768801 -375.19096 0 1390400 -375.19096 -375.19096 0.00074934159 0.0008856234 0.00045066488 0.00091173651 -375.19096 0 1390500 -375.19096 -375.19096 -1.2966128e-07 3.3411588e-07 -1.304093e-06 5.8099329e-07 -375.19096 0 1390509 -375.19096 -375.19096 4.727423e-05 9.6131966e-06 6.5312475e-05 6.6897018e-05 -375.19096 0 Loop time of 0.87556 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 = -375.048639296 -375.190955836 -375.190955836 Force two-norm initial, final = 1.90825 1.22895e-07 Force max component initial, final = 0.983382 8.71934e-08 Final line search alpha, max atom move = 1 8.71934e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79627 | 0.79627 | 0.79627 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016527 | 0.016527 | 0.016527 | 0.0 | 1.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.10 Other | | 0.06172 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17510 ave 17510 max 17510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17510 Ave neighs/atom = 150.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390509 -375.02818 -375.02818 15.522267 466.63662 -175.38614 -244.68368 -375.02818 0 1390600 -375.23307 -375.23307 474.71503 -55.375007 713.13203 766.38806 -375.23307 0 1390700 -375.26516 -375.26516 11.613207 32.690459 15.941208 -13.792047 -375.26516 0 1390800 -375.26704 -375.26704 -31.914031 -51.950187 -48.588278 4.7963737 -375.26704 0 1390900 -375.26745 -375.26745 34.696163 34.36254 52.799913 16.926034 -375.26745 0 1391000 -375.26747 -375.26747 -0.082264014 0.070148408 0.26490246 -0.58184291 -375.26747 0 1391100 -375.26747 -375.26747 0.00020288787 0.010121422 -0.0081787804 -0.0013339776 -375.26747 0 1391200 -375.26747 -375.26747 0.00049449112 0.0013384325 0.00018540373 -4.0362924e-05 -375.26747 0 1391300 -375.26747 -375.26747 -6.2431948e-08 7.0345645e-08 -1.5228144e-07 -1.0536004e-07 -375.26747 0 1391400 -375.26747 -375.26747 -4.0076547e-09 -9.0822515e-09 7.8604331e-09 -1.0801146e-08 -375.26747 0 1391424 -375.26747 -375.26747 -2.1235166e-09 -2.5142645e-09 -2.662764e-09 -1.1935214e-09 -375.26747 0 Loop time of 1.0836 on 1 procs for 915 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 = -375.028182446 -375.267465889 -375.267465889 Force two-norm initial, final = 1.75521 6.21251e-12 Force max component initial, final = 0.888052 3.44907e-12 Final line search alpha, max atom move = 1 3.44907e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94949 | 0.94949 | 0.94949 | 0.0 | 87.62 Neigh | 0.038707 | 0.038707 | 0.038707 | 0.0 | 3.57 Comm | 0.021426 | 0.021426 | 0.021426 | 0.0 | 1.98 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.11 Other | | 0.07266 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17444 ave 17444 max 17444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17444 Ave neighs/atom = 150.379 Neighbor list builds = 74 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391424 -375.2548 -375.2548 -260.75015 568.53547 -477.61451 -873.17142 -375.2548 0 1391500 -375.45858 -375.45858 -82.26418 44.879411 -113.16607 -178.50588 -375.45858 0 1391600 -375.46224 -375.46224 -13.556073 14.248735 4.481916 -59.398869 -375.46224 0 1391700 -375.463 -375.463 6.8037645 1.4341946 8.5042458 10.472853 -375.463 0 1391800 -375.46303 -375.46303 1.2476634 1.2966626 1.8672841 0.5790435 -375.46303 0 1391900 -375.46303 -375.46303 -0.36788263 -0.41924639 -0.65349162 -0.03090988 -375.46303 0 1392000 -375.46303 -375.46303 0.059331532 0.029470668 0.071419785 0.077104142 -375.46303 0 1392100 -375.46303 -375.46303 -0.00061950882 -0.0024464707 0.00069522592 -0.00010728166 -375.46303 0 1392198 -375.46303 -375.46303 2.5725462e-06 2.6492678e-06 2.9660546e-06 2.1023161e-06 -375.46303 0 Loop time of 0.905935 on 1 procs for 774 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 = -375.254803259 -375.463029781 -375.463029781 Force two-norm initial, final = 2.25342 1.10567e-08 Force max component initial, final = 1.1316 3.84048e-09 Final line search alpha, max atom move = 1 3.84048e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81998 | 0.81998 | 0.81998 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016728 | 0.016728 | 0.016728 | 0.0 | 1.85 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.10 Other | | 0.06817 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392198 -375.4786 -375.4786 -121.98411 747.15645 -524.53042 -588.57836 -375.4786 0 1392200 -375.49409 -375.49409 -927.53148 -2328.2366 -298.05565 -156.30219 -375.49409 0 1392300 -375.68893 -375.68893 54.999886 154.9203 -131.80156 141.88091 -375.68893 0 1392400 -375.69178 -375.69178 1.1790473 -9.3984612 5.882205 7.0533981 -375.69178 0 1392500 -375.69184 -375.69184 1.5850641 3.9171974 -1.8147371 2.6527321 -375.69184 0 1392600 -375.69184 -375.69184 -0.048586936 -0.0054779363 -0.027766928 -0.11251594 -375.69184 0 1392700 -375.69184 -375.69184 0.00021211139 -0.00051116748 -0.0055322873 0.0066797889 -375.69184 0 1392800 -375.69184 -375.69184 -1.6827885e-05 -5.3665471e-05 8.8834497e-05 -8.5652681e-05 -375.69184 0 1392900 -375.69184 -375.69184 1.0702394e-07 -6.0892598e-08 1.0874608e-07 2.7321835e-07 -375.69184 0 1393000 -375.69184 -375.69184 -2.0711124e-09 1.9318619e-09 -6.9223404e-09 -1.2228589e-09 -375.69184 0 1393006 -375.69184 -375.69184 -5.3717638e-09 -5.0650517e-09 -5.2199522e-09 -5.8302876e-09 -375.69184 0 Loop time of 0.940421 on 1 procs for 808 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 = -375.478597059 -375.691842767 -375.691842767 Force two-norm initial, final = 2.21027 1.58771e-11 Force max component initial, final = 0.967125 7.54134e-12 Final line search alpha, max atom move = 1 7.54134e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85714 | 0.85714 | 0.85714 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017401 | 0.017401 | 0.017401 | 0.0 | 1.85 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.10 Other | | 0.06477 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393006 -375.71339 -375.71339 -154.82384 231.16923 -561.04996 -134.5908 -375.71339 0 1393100 -375.92669 -375.92669 0.79517502 73.576624 -48.475116 -22.715983 -375.92669 0 1393200 -375.92852 -375.92852 -19.810022 -15.958059 -8.6916048 -34.780402 -375.92852 0 1393300 -375.92866 -375.92866 6.4718345 4.9990256 6.4356407 7.9808373 -375.92866 0 1393400 -375.92866 -375.92866 -1.9723223 -2.9437496 -0.66855346 -2.3046639 -375.92866 0 1393500 -375.92867 -375.92867 -0.39370474 -0.59230064 -0.28024645 -0.30856712 -375.92867 0 1393600 -375.92867 -375.92867 -0.021776036 0.033495185 -0.050759443 -0.048063849 -375.92867 0 1393700 -375.92867 -375.92867 -0.0085930852 -0.0033526385 -0.013533151 -0.0088934665 -375.92867 0 1393726 -375.92867 -375.92867 0.0044086099 0.0034685235 0.0051438764 0.0046134299 -375.92867 0 Loop time of 0.828935 on 1 procs for 720 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.713387797 -375.928665115 -375.928665115 Force two-norm initial, final = 1.8523 1.57225e-05 Force max component initial, final = 0.725958 6.65709e-06 Final line search alpha, max atom move = 1 6.65709e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75566 | 0.75566 | 0.75566 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016031 | 0.016031 | 0.016031 | 0.0 | 1.93 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.11 Other | | 0.05619 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17634 ave 17634 max 17634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17634 Ave neighs/atom = 152.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393726 -375.94756 -375.94756 -28.25902 -389.92032 -307.99061 613.13387 -375.94756 0 1393800 -376.16397 -376.16397 -93.714135 -92.486485 -60.763447 -127.89247 -376.16397 0 1393900 -376.1668 -376.1668 -0.10283923 -3.4920073 5.6721319 -2.4886423 -376.1668 0 1394000 -376.16724 -376.16724 -2.0580457 0.53950923 -3.2306483 -3.4829981 -376.16724 0 1394100 -376.16726 -376.16726 -0.053173046 0.4493344 0.27423412 -0.88308766 -376.16726 0 1394200 -376.16726 -376.16726 -0.070120482 -0.036710809 -0.069929581 -0.10372106 -376.16726 0 1394300 -376.16726 -376.16726 0.00065904338 0.00201069 -0.0040885205 0.0040549606 -376.16726 0 1394383 -376.16726 -376.16726 -7.1112757e-06 -0.0003369351 -0.00013271727 0.00044831854 -376.16726 0 Loop time of 0.769227 on 1 procs for 657 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 = -375.947561852 -376.167256352 -376.167256352 Force two-norm initial, final = 1.86913 8.67862e-07 Force max component initial, final = 0.792701 5.78472e-07 Final line search alpha, max atom move = 1 5.78472e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69525 | 0.69525 | 0.69525 | 0.0 | 90.38 Neigh | 0.0037112 | 0.0037112 | 0.0037112 | 0.0 | 0.48 Comm | 0.014676 | 0.014676 | 0.014676 | 0.0 | 1.91 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.10 Other | | 0.05471 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17774 ave 17774 max 17774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17774 Ave neighs/atom = 153.224 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394383 -376.22589 -376.22589 -58.300219 -923.91094 -181.69283 930.70311 -376.22589 0 1394400 -376.37349 -376.37349 -59.877437 -32.233867 -1.46219 -145.93625 -376.37349 0 1394500 -376.39017 -376.39017 -17.714088 -25.772893 5.6382749 -33.007646 -376.39017 0 1394600 -376.39057 -376.39057 15.825999 6.8556902 19.002772 21.619533 -376.39057 0 1394700 -376.39063 -376.39063 0.065126516 0.10304379 -0.15845818 0.25079395 -376.39063 0 1394800 -376.39063 -376.39063 -0.35064203 -0.42937202 -0.36412928 -0.25842478 -376.39063 0 1394900 -376.39063 -376.39063 0.00040801056 0.0041366592 -0.0015402402 -0.0013723874 -376.39063 0 1395000 -376.39063 -376.39063 2.463712e-07 -7.5402936e-06 2.6013022e-06 5.678105e-06 -376.39063 0 1395100 -376.39063 -376.39063 6.1911264e-07 7.3560169e-07 4.7131684e-08 1.0746045e-06 -376.39063 0 1395200 -376.39063 -376.39063 -1.7461385e-08 -2.0533049e-08 -1.6751426e-08 -1.5099678e-08 -376.39063 0 1395300 -376.39063 -376.39063 4.0181141e-09 4.4419413e-09 4.4948741e-09 3.1175269e-09 -376.39063 0 1395307 -376.39063 -376.39063 1.3671098e-09 -3.2720421e-10 3.447812e-09 9.8072166e-10 -376.39063 0 Loop time of 1.07774 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 = -376.225891246 -376.390628285 -376.390628285 Force two-norm initial, final = 2.14313 4.8988e-12 Force max component initial, final = 1.20331 4.45846e-12 Final line search alpha, max atom move = 1 4.45846e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98166 | 0.98166 | 0.98166 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019917 | 0.019917 | 0.019917 | 0.0 | 1.85 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.10 Other | | 0.07484 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395307 -376.38584 -376.38584 29.708408 -1054.5849 8.5132358 1135.1969 -376.38584 0 1395400 -376.50299 -376.50299 -70.947024 -66.100607 -128.02631 -18.71416 -376.50299 0 1395500 -376.50329 -376.50329 -1.801762 -6.5418225 -0.87946188 2.0159983 -376.50329 0 1395600 -376.50331 -376.50331 1.0281624 1.3427659 0.27031661 1.4714045 -376.50331 0 1395700 -376.50331 -376.50331 -0.036013624 -0.01344599 -0.034034441 -0.06056044 -376.50331 0 1395800 -376.50331 -376.50331 0.0017108651 0.0018169505 0.0021497425 0.0011659022 -376.50331 0 1395900 -376.50331 -376.50331 2.5280935e-05 -1.2905744e-05 4.8163476e-05 4.0585073e-05 -376.50331 0 1396000 -376.50331 -376.50331 2.9232621e-07 5.8477216e-07 3.5154691e-07 -5.9340438e-08 -376.50331 0 1396100 -376.50331 -376.50331 9.7515977e-10 -5.8055104e-09 1.3814838e-08 -5.0838484e-09 -376.50331 0 1396148 -376.50331 -376.50331 4.8501798e-10 5.9107471e-10 3.4906342e-10 5.1491581e-10 -376.50331 0 Loop time of 0.96471 on 1 procs for 841 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 = -376.385842039 -376.503309499 -376.503309499 Force two-norm initial, final = 2.23289 2.40398e-12 Force max component initial, final = 1.46758 7.65456e-13 Final line search alpha, max atom move = 1 7.65456e-13 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87787 | 0.87787 | 0.87787 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 1.94 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.10 Other | | 0.06701 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396148 -376.45864 -376.45864 -100.44998 -1208.798 110.40874 797.0393 -376.45864 0 1396200 -376.53535 -376.53535 7.3202197 31.519676 -101.54784 91.988827 -376.53535 0 1396300 -376.53658 -376.53658 -0.91188759 -5.4917912 -0.1493586 2.905487 -376.53658 0 1396400 -376.53662 -376.53662 0.3691658 0.48757778 0.71401796 -0.094098355 -376.53662 0 1396500 -376.53662 -376.53662 0.0046488364 0.062128092 -0.0028433645 -0.045338218 -376.53662 0 1396600 -376.53662 -376.53662 0.0039809527 0.0062408933 0.0034822503 0.0022197145 -376.53662 0 1396700 -376.53662 -376.53662 -1.3199688e-05 -2.3004489e-06 -2.2522731e-05 -1.4775884e-05 -376.53662 0 1396800 -376.53662 -376.53662 1.0932826e-07 -8.628364e-07 1.8544882e-07 1.0053724e-06 -376.53662 0 1396900 -376.53662 -376.53662 4.0055235e-08 4.7589878e-08 6.0505549e-08 1.2070277e-08 -376.53662 0 1396966 -376.53662 -376.53662 -2.7193025e-09 -2.4807321e-09 -2.7978088e-09 -2.8793665e-09 -376.53662 0 Loop time of 0.941258 on 1 procs for 818 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 = -376.458637823 -376.536622057 -376.536622057 Force two-norm initial, final = 2.055 6.84024e-12 Force max component initial, final = 1.56171 3.70821e-12 Final line search alpha, max atom move = 1 3.70821e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85745 | 0.85745 | 0.85745 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017614 | 0.017614 | 0.017614 | 0.0 | 1.87 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.10 Other | | 0.06505 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396966 -376.52346 -376.52346 -266.2545 -976.96608 181.34243 -3.1398665 -376.52346 0 1397000 -376.58159 -376.58159 406.94396 230.28836 588.01357 402.52993 -376.58159 0 1397100 -376.58352 -376.58352 8.1682549 3.2126457 1.2537362 20.038383 -376.58352 0 1397200 -376.58362 -376.58362 -1.513963 -1.3345583 -1.6958692 -1.5114614 -376.58362 0 1397300 -376.58363 -376.58363 0.71360954 -0.051436346 2.1979937 -0.0057287215 -376.58363 0 1397400 -376.58363 -376.58363 0.069019323 0.065183602 0.11831655 0.023557817 -376.58363 0 1397500 -376.58363 -376.58363 0.0025845952 -0.02007029 0.0092148789 0.018609197 -376.58363 0 1397511 -376.58363 -376.58363 -8.2591135e-05 0.0060604731 -0.0074043584 0.0010961119 -376.58363 0 Loop time of 0.638692 on 1 procs for 545 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 = -376.52345572 -376.583627209 -376.583627209 Force two-norm initial, final = 1.527 1.66832e-05 Force max component initial, final = 1.26043 9.52775e-06 Final line search alpha, max atom move = 1 9.52775e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58118 | 0.58118 | 0.58118 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012127 | 0.012127 | 0.012127 | 0.0 | 1.90 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.10 Other | | 0.04463 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397511 -376.66714 -376.66714 -486.61237 -253.78892 -131.69623 -1074.352 -376.66714 0 1397600 -376.72542 -376.72542 18.055523 -5.6732632 18.718587 41.121245 -376.72542 0 1397700 -376.7255 -376.7255 -1.225582 0.067827355 0.70136469 -4.4459382 -376.7255 0 1397800 -376.72551 -376.72551 0.086315304 0.37611297 0.41326083 -0.53042789 -376.72551 0 1397900 -376.72551 -376.72551 -0.24881549 -0.26673966 -0.26222808 -0.21747873 -376.72551 0 1398000 -376.72551 -376.72551 -0.010711167 -0.020360112 -0.013649304 0.0018759152 -376.72551 0 1398100 -376.72551 -376.72551 -0.000440791 0.00019331955 -0.0008699593 -0.00064573326 -376.72551 0 1398200 -376.72551 -376.72551 -8.0148729e-06 0.00011364214 -0.00019389579 5.6209028e-05 -376.72551 0 1398266 -376.72551 -376.72551 3.1315326e-08 6.2058357e-06 -1.5236078e-06 -4.588282e-06 -376.72551 0 Loop time of 0.86783 on 1 procs for 755 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 = -376.667144742 -376.725505846 -376.725505846 Force two-norm initial, final = 1.67239 1.10285e-08 Force max component initial, final = 1.38333 7.9758e-09 Final line search alpha, max atom move = 1 7.9758e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79062 | 0.79062 | 0.79062 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016726 | 0.016726 | 0.016726 | 0.0 | 1.93 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.10 Other | | 0.05947 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398266 -376.88971 -376.88971 -434.14613 650.19608 -167.43802 -1785.1964 -376.88971 0 1398300 -376.95003 -376.95003 35.330939 116.21702 187.98903 -198.21323 -376.95003 0 1398400 -376.95471 -376.95471 -7.7565771 -32.185549 5.5400844 3.3757337 -376.95471 0 1398500 -376.95491 -376.95491 -0.26233918 0.026248448 0.83630003 -1.649566 -376.95491 0 1398600 -376.95492 -376.95492 0.045536465 -0.12435606 0.56704718 -0.30608172 -376.95492 0 1398700 -376.95492 -376.95492 0.038136536 0.026991293 0.056317742 0.031100574 -376.95492 0 1398800 -376.95492 -376.95492 -0.00020423186 -0.0002012864 -0.00022014251 -0.00019126668 -376.95492 0 1398830 -376.95492 -376.95492 -1.9959011e-05 -2.0968699e-05 1.1209116e-05 -5.0117451e-05 -376.95492 0 Loop time of 0.650623 on 1 procs for 564 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 = -376.889714416 -376.954920932 -376.954920932 Force two-norm initial, final = 2.60762 1.0581e-07 Force max component initial, final = 2.29375 6.45726e-08 Final line search alpha, max atom move = 1 6.45726e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59283 | 0.59283 | 0.59283 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012848 | 0.012848 | 0.012848 | 0.0 | 1.97 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.10 Other | | 0.04416 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398830 -377.0591 -377.0591 -240.65636 1767.6553 -32.768683 -2456.8557 -377.0591 0 1398900 -377.18073 -377.18073 -24.390962 -36.22362 37.950333 -74.8996 -377.18073 0 1399000 -377.1829 -377.1829 -36.495948 -63.385819 -31.109025 -14.993001 -377.1829 0 1399100 -377.18331 -377.18331 -0.067120024 -0.94334574 0.36921318 0.37277249 -377.18331 0 1399200 -377.18332 -377.18332 0.15004796 0.48713036 -0.54461865 0.50763218 -377.18332 0 1399300 -377.18332 -377.18332 -0.01109226 -0.023317112 -0.019384501 0.0094248346 -377.18332 0 1399397 -377.18332 -377.18332 -8.7067786e-05 -0.00037950828 -0.0012390667 0.0013573716 -377.18332 0 Loop time of 0.684359 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.059101542 -377.183321475 -377.183321475 Force two-norm initial, final = 3.99807 3.57174e-06 Force max component initial, final = 3.15249 1.75195e-06 Final line search alpha, max atom move = 1 1.75195e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58946 | 0.58946 | 0.58946 | 0.0 | 86.13 Neigh | 0.034689 | 0.034689 | 0.034689 | 0.0 | 5.07 Comm | 0.013952 | 0.013952 | 0.013952 | 0.0 | 2.04 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.10 Other | | 0.04545 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399397 -377.16989 -377.16989 85.675372 2521.7427 110.8745 -2375.5911 -377.16989 0 1399400 -377.2026 -377.2026 -840.63469 -1852.6288 1045.7397 -1715.015 -377.2026 0 1399500 -377.38544 -377.38544 101.69021 44.494146 94.12515 166.45133 -377.38544 0 1399600 -377.38836 -377.38836 -18.419949 -43.862366 -36.58662 25.18914 -377.38836 0 1399700 -377.38889 -377.38889 1.9060172 2.3806632 2.5168177 0.8205708 -377.38889 0 1399800 -377.3889 -377.3889 -0.99773645 -0.81749307 -3.5689449 1.3932286 -377.3889 0 1399900 -377.3889 -377.3889 -0.31079477 -0.79632264 -0.45764025 0.32157858 -377.3889 0 1400000 -377.3889 -377.3889 -0.082383248 -0.23464795 -0.029358142 0.016856346 -377.3889 0 1400100 -377.3889 -377.3889 -0.0077089339 -0.023017431 0.026530922 -0.026640293 -377.3889 0 1400200 -377.3889 -377.3889 -0.0025549835 -0.0039651225 -0.002000427 -0.0016994009 -377.3889 0 1400300 -377.3889 -377.3889 -7.7260757e-05 -8.3961982e-05 -3.3022343e-05 -0.00011479794 -377.3889 0 1400400 -377.3889 -377.3889 -6.8095825e-06 -6.6933689e-06 -7.453799e-06 -6.2815796e-06 -377.3889 0 1400500 -377.3889 -377.3889 -6.7738699e-09 4.4774278e-08 6.266552e-08 -1.2776141e-07 -377.3889 0 1400600 -377.3889 -377.3889 5.6017627e-09 1.1358799e-09 4.9246365e-09 1.0744772e-08 -377.3889 0 1400607 -377.3889 -377.3889 3.6950376e-09 3.9951226e-09 4.3636659e-09 2.7263242e-09 -377.3889 0 Loop time of 1.43698 on 1 procs for 1210 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 = -377.169889926 -377.388899697 -377.388899697 Force two-norm initial, final = 4.58593 8.86275e-12 Force max component initial, final = 3.23161 5.58436e-12 Final line search alpha, max atom move = 1 5.58436e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2641 | 1.2641 | 1.2641 | 0.0 | 87.97 Neigh | 0.04405 | 0.04405 | 0.04405 | 0.0 | 3.07 Comm | 0.028188 | 0.028188 | 0.028188 | 0.0 | 1.96 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.10 Other | | 0.09893 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17864 ave 17864 max 17864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17864 Ave neighs/atom = 154 Neighbor list builds = 82 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400607 -377.20349 -377.20349 773.89926 3030.4422 388.93965 -1097.6841 -377.20349 0 1400700 -377.44093 -377.44093 -26.746967 -51.152571 -76.316904 47.228575 -377.44093 0 1400800 -377.44201 -377.44201 2.9976947 3.0215001 -1.2157549 7.187339 -377.44201 0 1400900 -377.44209 -377.44209 1.513396 -0.80443227 2.1620583 3.1825619 -377.44209 0 1401000 -377.44209 -377.44209 0.45575808 0.74057823 0.48026141 0.14643461 -377.44209 0 1401100 -377.44209 -377.44209 -0.010494782 0.017009853 -0.040295457 -0.0081987441 -377.44209 0 1401186 -377.44209 -377.44209 0.0004353737 0.0013463732 -0.0041150369 0.0040747848 -377.44209 0 Loop time of 0.684306 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.20348549 -377.442085813 -377.442085813 Force two-norm initial, final = 4.37418 7.91873e-06 Force max component initial, final = 3.88163 5.27723e-06 Final line search alpha, max atom move = 1 5.27723e-06 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62486 | 0.62486 | 0.62486 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 1.84 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.12 Other | | 0.04592 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17918 ave 17918 max 17918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17918 Ave neighs/atom = 154.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401186 -376.95827 -376.95827 1720.1577 3285.8087 1025.984 848.6802 -376.95827 0 1401200 -377.20939 -377.20939 34.618425 -199.09084 61.27921 241.6669 -377.20939 0 1401300 -377.24944 -377.24944 -2.6815203 -3.5608038 -2.1828949 -2.3008621 -377.24944 0 1401400 -377.24945 -377.24945 -4.7926153 -7.2450282 -4.395137 -2.7376807 -377.24945 0 1401500 -377.24945 -377.24945 0.0043775297 -0.060849704 0.10183834 -0.027856043 -377.24945 0 1401600 -377.24945 -377.24945 -3.0749045e-05 -0.00048755633 2.3611716e-05 0.00037169748 -377.24945 0 1401700 -377.24945 -377.24945 7.8313651e-09 5.4093479e-09 1.7282445e-09 1.6356503e-08 -377.24945 0 1401780 -377.24945 -377.24945 -8.9415853e-09 -1.3674825e-08 2.9261875e-09 -1.6076118e-08 -377.24945 0 Loop time of 0.700662 on 1 procs for 594 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 = -376.958271688 -377.249454682 -377.249454682 Force two-norm initial, final = 4.8276 3.08188e-11 Force max component initial, final = 4.21314 2.06421e-11 Final line search alpha, max atom move = 1 2.06421e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64064 | 0.64064 | 0.64064 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012778 | 0.012778 | 0.012778 | 0.0 | 1.82 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.11 Other | | 0.04639 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17958 ave 17958 max 17958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17958 Ave neighs/atom = 154.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401780 -376.51649 -376.51649 1844.1351 1897.2543 1203.7272 2431.4239 -376.51649 0 1401800 -376.83786 -376.83786 -394.7719 -502.42279 -446.8941 -234.99879 -376.83786 0 1401900 -376.87639 -376.87639 -0.67943149 -148.51921 4.9359471 141.54497 -376.87639 0 1402000 -376.87993 -376.87993 -2.9231793 1.0894399 8.6567412 -18.515719 -376.87993 0 1402100 -376.88009 -376.88009 0.099605821 0.36520289 1.2409656 -1.307351 -376.88009 0 1402200 -376.88009 -376.88009 0.038067228 -0.01060414 0.016456567 0.10834926 -376.88009 0 1402300 -376.88009 -376.88009 0.075730772 0.15155472 -0.039903768 0.11554137 -376.88009 0 1402400 -376.88009 -376.88009 0.0052824862 0.0035366478 0.017034224 -0.0047234137 -376.88009 0 1402500 -376.88009 -376.88009 0.014800389 0.014815073 -0.010737766 0.040323861 -376.88009 0 1402600 -376.88009 -376.88009 4.2825259e-06 4.6264553e-06 4.2808304e-06 3.9402919e-06 -376.88009 0 1402700 -376.88009 -376.88009 8.7610913e-08 1.8155973e-08 9.8891126e-08 1.4578564e-07 -376.88009 0 1402741 -376.88009 -376.88009 -4.4856109e-09 -1.7476742e-09 -5.7195003e-09 -5.9896581e-09 -376.88009 0 Loop time of 1.14785 on 1 procs for 961 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 = -376.516486631 -376.88008962 -376.88008962 Force two-norm initial, final = 4.69054 1.34547e-11 Force max component initial, final = 3.12319 7.68459e-12 Final line search alpha, max atom move = 1 7.68459e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 87.68 Neigh | 0.042796 | 0.042796 | 0.042796 | 0.0 | 3.73 Comm | 0.022456 | 0.022456 | 0.022456 | 0.0 | 1.96 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.10 Other | | 0.07478 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 83 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402741 -376.14076 -376.14076 2070.3383 1144.764 1401.3854 3664.8656 -376.14076 0 1402800 -376.528 -376.528 -287.39808 -477.19462 -356.57384 -28.425783 -376.528 0 1402900 -376.54219 -376.54219 0.48693664 31.438506 -53.862161 23.884465 -376.54219 0 1403000 -376.54248 -376.54248 -5.128263 -25.744826 -7.0778138 17.437851 -376.54248 0 1403100 -376.54249 -376.54249 -0.42332876 -0.16834937 -0.82848212 -0.27315481 -376.54249 0 1403200 -376.54249 -376.54249 -0.039993792 -0.064591154 -0.040226972 -0.015163251 -376.54249 0 1403300 -376.54249 -376.54249 -0.0096612552 -0.01882324 -0.0084887445 -0.0016717807 -376.54249 0 1403363 -376.54249 -376.54249 0.0014175602 -0.00047861777 0.0022220192 0.0025092791 -376.54249 0 Loop time of 0.741809 on 1 procs for 622 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 = -376.140756015 -376.542493818 -376.542493818 Force two-norm initial, final = 5.71829 5.42565e-06 Force max component initial, final = 4.71331 3.22028e-06 Final line search alpha, max atom move = 1 3.22028e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65887 | 0.65887 | 0.65887 | 0.0 | 88.82 Neigh | 0.014848 | 0.014848 | 0.014848 | 0.0 | 2.00 Comm | 0.015271 | 0.015271 | 0.015271 | 0.0 | 2.06 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.09 Other | | 0.05201 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 153.948 Neighbor list builds = 28 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403363 -376.00519 -376.00519 1563.7761 65.883749 709.91231 3915.5322 -376.00519 0 1403400 -376.30657 -376.30657 -1470.7766 -1131.0272 -932.77283 -2348.5297 -376.30657 0 1403500 -376.3329 -376.3329 -18.575567 -34.971984 -11.715872 -9.0388445 -376.3329 0 1403600 -376.33558 -376.33558 -15.870678 -31.545087 -37.29516 21.228213 -376.33558 0 1403700 -376.33576 -376.33576 5.6824222 5.041461 5.2552404 6.7505653 -376.33576 0 1403800 -376.33578 -376.33578 -2.8765557 -6.6293429 -2.8263256 0.82600153 -376.33578 0 1403900 -376.33578 -376.33578 -0.43666243 0.038981275 -0.98054304 -0.36842552 -376.33578 0 1404000 -376.33578 -376.33578 -0.13489242 -0.34208261 -0.031969882 -0.030624771 -376.33578 0 1404100 -376.33578 -376.33578 0.03094076 0.028845479 0.027350917 0.036625883 -376.33578 0 1404165 -376.33578 -376.33578 -0.00051338347 -0.00082502076 0.00035704039 -0.0010721701 -376.33578 0 Loop time of 0.955451 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.005185937 -376.335776723 -376.335776723 Force two-norm initial, final = 5.56039 1.85592e-06 Force max component initial, final = 5.04718 1.37614e-06 Final line search alpha, max atom move = 1 1.37614e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83221 | 0.83221 | 0.83221 | 0.0 | 87.10 Neigh | 0.036591 | 0.036591 | 0.036591 | 0.0 | 3.83 Comm | 0.020071 | 0.020071 | 0.020071 | 0.0 | 2.10 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.10 Other | | 0.06547 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404165 -376.01669 -376.01669 1195.2389 -166.84826 307.84069 3444.7242 -376.01669 0 1404200 -376.23258 -376.23258 134.89255 -113.00886 83.806449 433.88007 -376.23258 0 1404300 -376.24895 -376.24895 -56.480988 -155.77739 15.281425 -28.946998 -376.24895 0 1404400 -376.2555 -376.2555 -11.898597 -14.817341 -3.0959764 -17.782473 -376.2555 0 1404500 -376.25811 -376.25811 12.266167 7.8334399 24.362365 4.6026969 -376.25811 0 1404600 -376.2582 -376.2582 1.3687096 -4.4712111 4.5044521 4.0728879 -376.2582 0 1404700 -376.25822 -376.25822 0.73091972 -1.4335918 -1.0852987 4.7116497 -376.25822 0 1404800 -376.25822 -376.25822 -0.17856828 -0.35946548 0.049510077 -0.22574944 -376.25822 0 1404900 -376.25822 -376.25822 -0.1517458 -0.13045768 -0.092745724 -0.23203399 -376.25822 0 1405000 -376.25822 -376.25822 -0.0048373711 -0.00524578 -0.002675004 -0.0065913293 -376.25822 0 1405100 -376.25822 -376.25822 -2.5054435e-05 4.9179745e-06 -9.2999142e-05 1.2917862e-05 -376.25822 0 1405200 -376.25822 -376.25822 -4.694694e-07 -5.2182133e-07 -5.2845764e-07 -3.5812922e-07 -376.25822 0 1405300 -376.25822 -376.25822 -1.0927389e-09 -1.5277116e-11 -3.0579471e-09 -2.0499248e-10 -376.25822 0 1405391 -376.25822 -376.25822 1.7575225e-09 5.779402e-09 -3.0841273e-09 2.5772928e-09 -376.25822 0 Loop time of 1.45796 on 1 procs for 1226 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 = -376.016691875 -376.258223865 -376.258223865 Force two-norm initial, final = 4.82916 1.02506e-11 Force max component initial, final = 4.45054 7.53359e-12 Final line search alpha, max atom move = 1 7.53359e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2645 | 1.2645 | 1.2645 | 0.0 | 86.73 Neigh | 0.064432 | 0.064432 | 0.064432 | 0.0 | 4.42 Comm | 0.029729 | 0.029729 | 0.029729 | 0.0 | 2.04 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.09 Other | | 0.09767 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17422 ave 17422 max 17422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17422 Ave neighs/atom = 150.19 Neighbor list builds = 113 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405391 -376.06843 -376.06843 255.50535 -781.60995 -381.82701 1929.953 -376.06843 0 1405400 -376.15238 -376.15238 -1076.0848 -1798.5512 -954.53212 -475.17103 -376.15238 0 1405500 -376.17291 -376.17291 25.039355 27.347123 50.129697 -2.3587559 -376.17291 0 1405600 -376.17313 -376.17313 -0.10798689 9.9179124 -13.487881 3.2460077 -376.17313 0 1405700 -376.17315 -376.17315 3.6755863 3.4142072 2.1536293 5.4589224 -376.17315 0 1405800 -376.17315 -376.17315 0.37534097 0.37748328 0.41624427 0.33229537 -376.17315 0 1405900 -376.17315 -376.17315 -0.021190078 -0.01722037 -0.027064977 -0.019284888 -376.17315 0 1406000 -376.17315 -376.17315 0.0027359205 0.0024556274 7.4821541e-05 0.0056773126 -376.17315 0 1406082 -376.17315 -376.17315 -0.00024532877 -5.3041789e-05 -0.00067216154 -1.0782973e-05 -376.17315 0 Loop time of 0.787005 on 1 procs for 691 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 = -376.068426775 -376.173150716 -376.173150716 Force two-norm initial, final = 3.04056 9.21127e-07 Force max component initial, final = 2.50441 8.72685e-07 Final line search alpha, max atom move = 1 8.72685e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71565 | 0.71565 | 0.71565 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014559 | 0.014559 | 0.014559 | 0.0 | 1.85 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.10 Other | | 0.05586 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17596 ave 17596 max 17596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17596 Ave neighs/atom = 151.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406082 -375.95411 -375.95411 163.23997 -551.97096 -354.64912 1396.34 -375.95411 0 1406100 -376.02204 -376.02204 487.28754 -7.5855889 914.48312 554.96509 -376.02204 0 1406200 -376.03436 -376.03436 6.7115079 3.2500566 13.162288 3.7221793 -376.03436 0 1406300 -376.03465 -376.03465 -3.8027482 -18.812005 19.576821 -12.173061 -376.03465 0 1406400 -376.03467 -376.03467 -0.5643978 -1.6540057 -0.13777737 0.098589705 -376.03467 0 1406500 -376.03467 -376.03467 0.20680801 0.092092581 0.50417103 0.024160428 -376.03467 0 1406600 -376.03467 -376.03467 -0.0028663926 -0.0025304368 -0.0034270276 -0.0026417135 -376.03467 0 1406700 -376.03467 -376.03467 1.9359784e-06 3.3510225e-06 1.7143643e-05 -1.4686731e-05 -376.03467 0 1406800 -376.03467 -376.03467 -2.4663481e-07 -1.8016913e-07 -3.0499409e-07 -2.5474121e-07 -376.03467 0 1406900 -376.03467 -376.03467 3.647542e-09 1.3508282e-08 -4.2645881e-09 1.6989317e-09 -376.03467 0 1406904 -376.03467 -376.03467 1.8198457e-08 2.3805784e-08 -2.6061408e-09 3.3395728e-08 -376.03467 0 Loop time of 0.944104 on 1 procs for 822 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 = -375.954108744 -376.034673 -376.034673 Force two-norm initial, final = 2.26422 5.69452e-11 Force max component initial, final = 1.81229 4.33394e-11 Final line search alpha, max atom move = 1 4.33394e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85912 | 0.85912 | 0.85912 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017242 | 0.017242 | 0.017242 | 0.0 | 1.83 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.10 Other | | 0.0666 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17558 ave 17558 max 17558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17558 Ave neighs/atom = 151.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406904 -375.76016 -375.76016 22.981095 -364.45833 -96.801832 530.20344 -375.76016 0 1407000 -375.8209 -375.8209 -52.503259 -13.739473 -63.813482 -79.956821 -375.8209 0 1407100 -375.82303 -375.82303 -23.214023 -4.8527765 -30.196674 -34.592618 -375.82303 0 1407200 -375.82335 -375.82335 0.20458922 -0.49465669 -0.40853782 1.5169622 -375.82335 0 1407300 -375.82335 -375.82335 -0.18672591 -0.86799258 -0.37521432 0.68302917 -375.82335 0 1407400 -375.82335 -375.82335 -0.00029719173 -0.0010810733 0.0017766822 -0.001587184 -375.82335 0 1407500 -375.82335 -375.82335 -0.00023285154 1.3215035e-05 -0.00038576529 -0.00032600437 -375.82335 0 1407507 -375.82335 -375.82335 0.00010728741 0.00013555571 0.00025625686 -6.9950338e-05 -375.82335 0 Loop time of 0.699784 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 = -375.760161093 -375.823352342 -375.823352342 Force two-norm initial, final = 1.14682 3.91055e-07 Force max component initial, final = 0.688107 3.3243e-07 Final line search alpha, max atom move = 1 3.3243e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63685 | 0.63685 | 0.63685 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013371 | 0.013371 | 0.013371 | 0.0 | 1.91 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.10 Other | | 0.04872 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17576 ave 17576 max 17576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17576 Ave neighs/atom = 151.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407507 -375.49654 -375.49654 155.79361 484.4787 152.54784 -169.64573 -375.49654 0 1407600 -375.64434 -375.64434 -0.36432059 -4.0626418 0.64504359 2.3246364 -375.64434 0 1407700 -375.64686 -375.64686 -13.036936 -40.787359 9.7551699 -8.0786179 -375.64686 0 1407800 -375.6473 -375.6473 -1.1642083 -1.3859206 -0.45382456 -1.6528798 -375.6473 0 1407900 -375.6473 -375.6473 -1.6309009 -2.6643533 -2.7579641 0.52961487 -375.6473 0 1408000 -375.6473 -375.6473 -0.009829689 -0.011802951 -0.007663602 -0.010022515 -375.6473 0 1408052 -375.6473 -375.6473 -0.0035968272 0.0083551928 -0.013310672 -0.005835002 -375.6473 0 Loop time of 0.643882 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.496537832 -375.647304989 -375.647304989 Force two-norm initial, final = 1.00562 2.21102e-05 Force max component initial, final = 0.628629 1.72604e-05 Final line search alpha, max atom move = 1 1.72604e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57069 | 0.57069 | 0.57069 | 0.0 | 88.63 Neigh | 0.016703 | 0.016703 | 0.016703 | 0.0 | 2.59 Comm | 0.012628 | 0.012628 | 0.012628 | 0.0 | 1.96 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.09 Other | | 0.04317 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408052 -375.50232 -375.50232 -341.34721 201.92411 16.915461 -1242.8812 -375.50232 0 1408100 -375.62946 -375.62946 -27.979004 -49.485823 -71.449113 36.997923 -375.62946 0 1408200 -375.63546 -375.63546 -2.9477938 -5.3428219 -1.5702125 -1.930347 -375.63546 0 1408300 -375.63557 -375.63557 3.0992374 5.2872246 2.0483267 1.9621611 -375.63557 0 1408400 -375.63557 -375.63557 0.34356398 0.56929551 0.49730816 -0.035911717 -375.63557 0 1408500 -375.63557 -375.63557 -0.0061814146 -0.005062835 -0.0067800807 -0.0067013281 -375.63557 0 1408600 -375.63557 -375.63557 -6.171807e-05 7.9868093e-05 -1.0473242e-05 -0.00025454906 -375.63557 0 1408700 -375.63557 -375.63557 -6.6002595e-07 -1.3903039e-06 -2.4144456e-06 1.8246717e-06 -375.63557 0 1408790 -375.63557 -375.63557 9.7361776e-08 3.9292902e-07 9.7727221e-09 -1.1061641e-07 -375.63557 0 Loop time of 0.853604 on 1 procs for 738 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.502318095 -375.635570459 -375.635570459 Force two-norm initial, final = 1.87627 5.44482e-10 Force max component initial, final = 1.61285 5.09013e-10 Final line search alpha, max atom move = 1 5.09013e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77716 | 0.77716 | 0.77716 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015961 | 0.015961 | 0.015961 | 0.0 | 1.87 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.10 Other | | 0.05947 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17626 Ave neighs/atom = 151.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408790 -375.6429 -375.6429 -147.03916 872.41344 147.67055 -1461.2015 -375.6429 0 1408800 -375.72035 -375.72035 -1091.5018 -1601.6741 -168.19527 -1504.636 -375.72035 0 1408900 -375.75124 -375.75124 -3.3193687 0.49194541 -9.944964 -0.50508759 -375.75124 0 1409000 -375.75165 -375.75165 36.312676 21.089819 51.220962 36.627247 -375.75165 0 1409100 -375.75168 -375.75168 2.7913052 2.9893437 4.3341049 1.0504669 -375.75168 0 1409200 -375.75168 -375.75168 -0.013733322 -0.38643764 0.26720804 0.078029635 -375.75168 0 1409300 -375.75168 -375.75168 0.008031063 0.013481914 -0.017111602 0.027722877 -375.75168 0 1409400 -375.75168 -375.75168 0.00092062317 0.0032791983 -0.0019096791 0.0013923504 -375.75168 0 1409441 -375.75168 -375.75168 -0.00147976 -0.0018536753 0.00061394868 -0.0031995535 -375.75168 0 Loop time of 0.750968 on 1 procs for 651 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 = -375.642904211 -375.751682843 -375.751682843 Force two-norm initial, final = 2.46281 4.94509e-06 Force max component initial, final = 1.89356 4.15603e-06 Final line search alpha, max atom move = 1 4.15603e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6818 | 0.6818 | 0.6818 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 2.26 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.10 Other | | 0.05129 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409441 -375.79333 -375.79333 -196.12487 1074.158 247.53207 -1910.0647 -375.79333 0 1409500 -375.90724 -375.90724 -157.63731 -121.75175 -274.85453 -76.305658 -375.90724 0 1409600 -375.9131 -375.9131 11.94574 7.667418 14.495412 13.674392 -375.9131 0 1409700 -375.91326 -375.91326 16.94878 16.001699 26.877188 7.9674532 -375.91326 0 1409800 -375.91328 -375.91328 0.64705767 0.27050757 0.4819913 1.1886741 -375.91328 0 1409900 -375.91328 -375.91328 0.12171646 0.12622768 0.17928507 0.059636633 -375.91328 0 1410000 -375.91328 -375.91328 0.0010661355 -0.0042614995 0.0057708084 0.0016890975 -375.91328 0 1410100 -375.91328 -375.91328 0.00083257893 0.0013822502 -0.0024874451 0.0036029316 -375.91328 0 1410200 -375.91328 -375.91328 -2.6285368e-05 -7.6695773e-06 -3.6885577e-05 -3.4300951e-05 -375.91328 0 1410258 -375.91328 -375.91328 -1.2294414e-08 -1.0158e-07 -2.5163146e-08 8.9859902e-08 -375.91328 0 Loop time of 0.964071 on 1 procs for 817 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.793329054 -375.913277254 -375.913277254 Force two-norm initial, final = 3.09945 1.94364e-10 Force max component initial, final = 2.47159 1.30905e-10 Final line search alpha, max atom move = 1 1.30905e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85163 | 0.85163 | 0.85163 | 0.0 | 88.34 Neigh | 0.027117 | 0.027117 | 0.027117 | 0.0 | 2.81 Comm | 0.018997 | 0.018997 | 0.018997 | 0.0 | 1.97 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.10 Other | | 0.06524 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17498 ave 17498 max 17498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17498 Ave neighs/atom = 150.845 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410258 -375.61938 -375.61938 679.32607 570.4603 73.434687 1394.0832 -375.61938 0 1410300 -375.65806 -375.65806 -260.36172 -60.261027 -119.96898 -600.85515 -375.65806 0 1410400 -375.66083 -375.66083 -11.555676 18.336934 -30.856091 -22.147872 -375.66083 0 1410500 -375.66095 -375.66095 -3.2804859 -3.1764436 0.22215258 -6.8871668 -375.66095 0 1410600 -375.66096 -375.66096 -0.97582935 -1.126213 -1.8453619 0.04408681 -375.66096 0 1410700 -375.66096 -375.66096 -0.18208094 0.3335335 -0.5394857 -0.34029062 -375.66096 0 1410800 -375.66096 -375.66096 -0.20283011 -0.16440883 -0.4652776 0.021196104 -375.66096 0 1410900 -375.66096 -375.66096 -0.051973102 0.0065708896 0.023811102 -0.1863013 -375.66096 0 1411000 -375.66096 -375.66096 -0.020597614 0.15566449 -0.29272118 0.075263848 -375.66096 0 1411100 -375.66096 -375.66096 -0.0034663805 0.00078833386 0.0039038718 -0.015091347 -375.66096 0 1411142 -375.66096 -375.66096 -0.00088802164 -0.00030461758 -0.0020226279 -0.0003368194 -375.66096 0 Loop time of 1.02589 on 1 procs for 884 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 = -375.619384464 -375.660959981 -375.660959981 Force two-norm initial, final = 2.1046 5.77943e-06 Force max component initial, final = 1.80004 2.61718e-06 Final line search alpha, max atom move = 1 2.61718e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93422 | 0.93422 | 0.93422 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019176 | 0.019176 | 0.019176 | 0.0 | 1.87 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.10 Other | | 0.07125 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411142 -375.68506 -375.68506 -246.23764 968.3935 282.69127 -1989.7977 -375.68506 0 1411200 -375.83617 -375.83617 -35.590274 -31.256501 6.9221407 -82.436461 -375.83617 0 1411300 -375.83767 -375.83767 -3.7633532 -3.1513712 -6.4667596 -1.6719288 -375.83767 0 1411400 -375.8377 -375.8377 -0.13198495 -0.6080747 0.84692252 -0.63480267 -375.8377 0 1411500 -375.8377 -375.8377 5.7957913e-05 0.034201331 -0.033292665 -0.00073479249 -375.8377 0 1411600 -375.8377 -375.8377 -1.6081585e-05 -3.3106524e-05 -1.117096e-05 -3.9672702e-06 -375.8377 0 Loop time of 0.531188 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.685061699 -375.837704511 -375.837704511 Force two-norm initial, final = 3.24815 4.82164e-08 Force max component initial, final = 2.5728 4.26938e-08 Final line search alpha, max atom move = 1 4.26938e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48295 | 0.48295 | 0.48295 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010423 | 0.010423 | 0.010423 | 0.0 | 1.96 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.10 Other | | 0.03718 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17676 ave 17676 max 17676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17676 Ave neighs/atom = 152.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411600 -375.80026 -375.80026 -34.43587 876.91235 332.86068 -1313.0806 -375.80026 0 1411700 -376.00526 -376.00526 -3.8169525 -0.7492345 -11.095627 0.39400366 -376.00526 0 1411800 -376.00564 -376.00564 -6.4362027 1.6545684 -9.4912825 -11.471894 -376.00564 0 1411900 -376.00567 -376.00567 0.25952909 0.77436605 1.3872867 -1.3830655 -376.00567 0 1412000 -376.00567 -376.00567 -0.018290991 -0.20942748 0.0025896419 0.15196487 -376.00567 0 1412100 -376.00567 -376.00567 0.12613768 0.18116098 0.1436962 0.053555848 -376.00567 0 1412200 -376.00567 -376.00567 -0.093075403 -0.11016818 -0.058764831 -0.1102932 -376.00567 0 1412300 -376.00567 -376.00567 -0.0028887186 0.0097031624 0.0014735188 -0.019842837 -376.00567 0 1412400 -376.00567 -376.00567 0.0010497225 0.001240003 0.00090494165 0.001004223 -376.00567 0 1412500 -376.00567 -376.00567 1.0657222e-08 -9.7001311e-06 5.5490038e-06 4.183099e-06 -376.00567 0 1412600 -376.00567 -376.00567 -8.3627945e-09 -3.2692521e-08 4.8821101e-08 -4.1216964e-08 -376.00567 0 1412700 -376.00567 -376.00567 -2.9148933e-09 -3.2053738e-09 -3.2971962e-09 -2.2421098e-09 -376.00567 0 1412769 -376.00567 -376.00567 -8.4823869e-09 -9.4006109e-09 -2.5933751e-09 -1.3453175e-08 -376.00567 0 Loop time of 1.36899 on 1 procs for 1169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.80026165 -376.005674063 -376.005674063 Force two-norm initial, final = 2.67055 2.1639e-11 Force max component initial, final = 1.69546 1.73808e-11 Final line search alpha, max atom move = 1 1.73808e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2497 | 1.2497 | 1.2497 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025175 | 0.025175 | 0.025175 | 0.0 | 1.84 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.10 Other | | 0.09252 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412769 -375.95902 -375.95902 -14.645303 691.34088 17.491932 -752.76872 -375.95902 0 1412800 -376.1708 -376.1708 200.3418 345.08129 155.00517 100.93896 -376.1708 0 1412900 -376.1784 -376.1784 8.886754 24.273028 3.3246738 -0.93743983 -376.1784 0 1413000 -376.17866 -376.17866 0.65868426 0.78278327 0.98972647 0.20354305 -376.17866 0 1413100 -376.17866 -376.17866 0.53553784 0.17550952 0.71205341 0.71905059 -376.17866 0 1413200 -376.17866 -376.17866 0.11716118 0.15248906 -0.10974405 0.30873852 -376.17866 0 1413300 -376.17866 -376.17866 0.2743235 0.44110818 0.25397425 0.12788808 -376.17866 0 1413400 -376.17866 -376.17866 0.41077558 0.44758175 0.24620696 0.53853804 -376.17866 0 1413500 -376.17866 -376.17866 -0.032091256 0.069079295 -0.033751544 -0.13160152 -376.17866 0 1413600 -376.17866 -376.17866 0.00037311091 -0.00024480166 -0.0007791745 0.0021433089 -376.17866 0 1413681 -376.17866 -376.17866 2.0525933e-06 -1.2651052e-05 5.1567752e-06 1.3652056e-05 -376.17866 0 Loop time of 1.05163 on 1 procs for 912 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 = -375.959015144 -376.178664124 -376.178664124 Force two-norm initial, final = 2.18469 1.14752e-07 Force max component initial, final = 0.97138 5.8947e-08 Final line search alpha, max atom move = 1 5.8947e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95276 | 0.95276 | 0.95276 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024047 | 0.024047 | 0.024047 | 0.0 | 2.29 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.11 Other | | 0.07348 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413681 -376.13562 -376.13562 89.023554 149.41703 36.260736 81.392893 -376.13562 0 1413700 -376.33384 -376.33384 459.27184 410.16048 -34.07419 1001.7292 -376.33384 0 1413800 -376.34478 -376.34478 48.577176 29.951557 66.09644 49.68353 -376.34478 0 1413900 -376.34575 -376.34575 4.1470747 1.9365938 5.5121484 4.9924818 -376.34575 0 1414000 -376.34575 -376.34575 0.68270085 0.30396861 0.1658779 1.578256 -376.34575 0 1414100 -376.34576 -376.34576 0.031866862 0.088891233 -0.26285292 0.26956228 -376.34576 0 1414200 -376.34576 -376.34576 0.26167948 0.216332 0.3300612 0.23864523 -376.34576 0 1414300 -376.34576 -376.34576 -0.01070086 -0.016754451 0.0016236917 -0.01697182 -376.34576 0 1414400 -376.34576 -376.34576 -0.00016559483 -0.00017815623 3.4827647e-06 -0.00032211103 -376.34576 0 1414455 -376.34576 -376.34576 5.8736067e-06 5.7654163e-06 1.6683641e-05 -4.8282373e-06 -376.34576 0 Loop time of 0.895867 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.135618791 -376.345755593 -376.345755593 Force two-norm initial, final = 1.76661 8.16896e-08 Force max component initial, final = 0.59832 2.15277e-08 Final line search alpha, max atom move = 1 2.15277e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81629 | 0.81629 | 0.81629 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016739 | 0.016739 | 0.016739 | 0.0 | 1.87 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.10 Other | | 0.06179 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414455 -376.28477 -376.28477 -53.662671 -850.23137 17.246276 671.99708 -376.28477 0 1414500 -376.47825 -376.47825 -413.83591 -358.30285 -412.38394 -470.82094 -376.47825 0 1414600 -376.48212 -376.48212 21.218902 27.229508 -29.305099 65.732297 -376.48212 0 1414700 -376.48232 -376.48232 12.910225 14.920491 0.22521506 23.584968 -376.48232 0 1414800 -376.48236 -376.48236 1.078463 0.40449609 1.4168147 1.4140784 -376.48236 0 1414900 -376.48236 -376.48236 0.026853877 -0.090853278 0.24229674 -0.070881834 -376.48236 0 1415000 -376.48236 -376.48236 0.018010058 0.012157426 0.015391858 0.026480892 -376.48236 0 1415061 -376.48236 -376.48236 -0.00073512844 -0.00021780649 -0.0010652142 -0.00092236468 -376.48236 0 Loop time of 0.702387 on 1 procs for 606 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 = -376.284773283 -376.482357928 -376.482357928 Force two-norm initial, final = 2.17176 2.01377e-06 Force max component initial, final = 1.0968 1.37405e-06 Final line search alpha, max atom move = 1 1.37405e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64051 | 0.64051 | 0.64051 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013011 | 0.013011 | 0.013011 | 0.0 | 1.85 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.11 Other | | 0.04799 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415061 -376.38589 -376.38589 135.72151 -941.20889 -86.06747 1434.4409 -376.38589 0 1415100 -376.56401 -376.56401 -5.9142157 90.459515 -258.48543 150.28326 -376.56401 0 1415200 -376.57071 -376.57071 -8.2186261 -27.195184 -14.858798 17.398104 -376.57071 0 1415300 -376.57126 -376.57126 4.2376493 5.6322035 4.0462976 3.0344468 -376.57126 0 1415400 -376.57128 -376.57128 10.127433 3.2333133 10.597061 16.551925 -376.57128 0 1415500 -376.57128 -376.57128 0.041019979 -0.041973225 0.092133162 0.072899998 -376.57128 0 1415600 -376.57128 -376.57128 0.083113915 0.01067043 0.10891022 0.12976109 -376.57128 0 1415700 -376.57128 -376.57128 0.0063813765 -0.014630177 0.022195787 0.011578519 -376.57128 0 1415751 -376.57128 -376.57128 -0.0048977941 -0.012157898 -0.0029026455 0.00036716149 -376.57128 0 Loop time of 0.799744 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.385892967 -376.571283068 -376.571283068 Force two-norm initial, final = 2.66651 2.0365e-05 Force max component initial, final = 1.84966 1.57236e-05 Final line search alpha, max atom move = 1 1.57236e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71486 | 0.71486 | 0.71486 | 0.0 | 89.39 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.14 Comm | 0.027745 | 0.027745 | 0.027745 | 0.0 | 3.47 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.10 Other | | 0.05511 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 154.034 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415751 -376.46354 -376.46354 396.42526 -850.11848 51.662112 1987.7321 -376.46354 0 1415800 -376.60073 -376.60073 -3.2426971 -7.925192 84.767996 -86.570895 -376.60073 0 1415900 -376.60262 -376.60262 -19.146303 -14.529735 -21.258044 -21.651132 -376.60262 0 1416000 -376.60273 -376.60273 -4.2093857 -2.5948618 -4.2220169 -5.8112784 -376.60273 0 1416100 -376.60277 -376.60277 -0.88681066 -0.35951709 -0.064128904 -2.236786 -376.60277 0 1416200 -376.60277 -376.60277 0.29362185 -0.1212523 0.63042075 0.37169709 -376.60277 0 1416300 -376.60277 -376.60277 0.013301775 0.012151943 0.0077285504 0.020024832 -376.60277 0 1416400 -376.60277 -376.60277 0.001706893 0.0042023645 0.0014075233 -0.00048920887 -376.60277 0 1416500 -376.60277 -376.60277 8.4429298e-06 3.2676804e-05 -9.7030726e-05 8.9682711e-05 -376.60277 0 1416600 -376.60277 -376.60277 4.3520859e-08 3.9404851e-08 5.6674896e-08 3.448283e-08 -376.60277 0 1416656 -376.60277 -376.60277 -1.1104327e-08 -1.2327708e-08 -1.3688582e-08 -7.2966905e-09 -376.60277 0 Loop time of 1.03204 on 1 procs for 905 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 = -376.463539291 -376.602769815 -376.602769815 Force two-norm initial, final = 3.03075 2.91585e-11 Force max component initial, final = 2.56431 1.76832e-11 Final line search alpha, max atom move = 1 1.76832e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93713 | 0.93713 | 0.93713 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 1.87 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.10 Other | | 0.07435 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416656 -376.49594 -376.49594 292.32125 -1101.7688 57.362344 1921.3702 -376.49594 0 1416700 -376.58574 -376.58574 63.853682 67.057406 29.721535 94.782104 -376.58574 0 1416800 -376.59504 -376.59504 -6.1329998 -16.010074 5.6565966 -8.0455219 -376.59504 0 1416900 -376.59537 -376.59537 -18.526842 -26.416933 -34.343045 5.1794523 -376.59537 0 1417000 -376.59539 -376.59539 4.053784 1.2876671 3.9361239 6.9375609 -376.59539 0 1417100 -376.59539 -376.59539 -0.090519116 -0.041627327 -0.085197659 -0.14473236 -376.59539 0 1417200 -376.59539 -376.59539 -0.0013942444 -0.0028633842 -0.0012387593 -8.0589665e-05 -376.59539 0 1417231 -376.59539 -376.59539 0.0023803218 -0.0025474963 0.00402677 0.0056616918 -376.59539 0 Loop time of 0.665022 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.495941315 -376.595389298 -376.595389298 Force two-norm initial, final = 3.00063 9.81969e-06 Force max component initial, final = 2.48072 7.29297e-06 Final line search alpha, max atom move = 1 7.29297e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60594 | 0.60594 | 0.60594 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012346 | 0.012346 | 0.012346 | 0.0 | 1.86 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.10 Other | | 0.04592 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417231 -376.54733 -376.54733 274.22846 -772.92313 132.38491 1463.2236 -376.54733 0 1417300 -376.61688 -376.61688 -43.838833 67.113492 -1.398121 -197.23187 -376.61688 0 1417400 -376.61879 -376.61879 2.0066972 8.6930869 -16.29654 13.623545 -376.61879 0 1417500 -376.61889 -376.61889 -6.8601051 -11.381176 -8.689927 -0.50921235 -376.61889 0 1417600 -376.6189 -376.6189 -1.6229531 -1.1367497 -1.3616592 -2.3704505 -376.6189 0 1417700 -376.6189 -376.6189 -0.80156589 -0.47696179 -1.4025464 -0.52518946 -376.6189 0 1417800 -376.6189 -376.6189 -0.34962899 -0.60464212 -0.49513796 0.05089312 -376.6189 0 1417900 -376.6189 -376.6189 -0.29272547 -0.15537833 -0.46707254 -0.25572553 -376.6189 0 1418000 -376.6189 -376.6189 0.0053781607 -0.00078542237 -0.088348592 0.1052685 -376.6189 0 1418100 -376.6189 -376.6189 3.4802476e-05 0.00061358301 4.4253586e-05 -0.00055342916 -376.6189 0 1418200 -376.6189 -376.6189 -9.3980792e-07 -2.3224024e-05 1.2310429e-05 8.0941708e-06 -376.6189 0 1418254 -376.6189 -376.6189 5.0050534e-07 5.185497e-07 3.0409001e-06 -2.0579338e-06 -376.6189 0 Loop time of 1.17759 on 1 procs for 1023 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 = -376.547332629 -376.618901057 -376.618901057 Force two-norm initial, final = 2.27883 4.85667e-09 Force max component initial, final = 1.8878 3.92003e-09 Final line search alpha, max atom move = 1 3.92003e-09 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0731 | 1.0731 | 1.0731 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021882 | 0.021882 | 0.021882 | 0.0 | 1.86 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.10 Other | | 0.08124 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17770 ave 17770 max 17770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17770 Ave neighs/atom = 153.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418254 -376.61319 -376.61319 -31.897099 -630.7571 -146.91339 681.9792 -376.61319 0 1418300 -376.65432 -376.65432 79.593861 28.163083 147.60762 63.010882 -376.65432 0 1418400 -376.65568 -376.65568 7.2563951 59.955815 4.1234626 -42.310092 -376.65568 0 1418500 -376.65581 -376.65581 -1.3632011 -1.2290288 -1.8975938 -0.96298076 -376.65581 0 1418600 -376.65581 -376.65581 0.081145894 0.40973891 -0.095492058 -0.070809175 -376.65581 0 1418700 -376.65581 -376.65581 -0.011634377 -0.012108656 0.0040858302 -0.026880305 -376.65581 0 1418775 -376.65581 -376.65581 0.00037653614 0.0015170807 -0.0020785078 0.0016910356 -376.65581 0 Loop time of 0.612547 on 1 procs for 521 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 = -376.613189036 -376.655811982 -376.655811982 Force two-norm initial, final = 1.4347 4.00719e-06 Force max component initial, final = 0.879393 2.6783e-06 Final line search alpha, max atom move = 1 2.6783e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55336 | 0.55336 | 0.55336 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011505 | 0.011505 | 0.011505 | 0.0 | 1.88 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.10 Other | | 0.04699 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418775 -376.70605 -376.70605 361.0646 615.69492 -50.779425 518.27829 -376.70605 0 1418800 -376.73459 -376.73459 14.963328 28.806114 -17.781042 33.864912 -376.73459 0 1418900 -376.73615 -376.73615 -8.6002222 -7.3384934 12.567998 -31.030171 -376.73615 0 1419000 -376.73624 -376.73624 -0.20767016 -0.061034725 -0.18995086 -0.37202489 -376.73624 0 1419100 -376.73625 -376.73625 -0.00025425019 0.019541423 -0.015710485 -0.0045936888 -376.73625 0 1419200 -376.73625 -376.73625 3.0250046e-07 6.4811993e-06 -2.9643231e-06 -2.6093748e-06 -376.73625 0 1419300 -376.73625 -376.73625 4.705697e-09 8.0444744e-09 1.3846641e-09 4.6879524e-09 -376.73625 0 1419400 -376.73625 -376.73625 -8.5710947e-10 2.4112673e-09 -3.3163076e-09 -1.6662881e-09 -376.73625 0 1419405 -376.73625 -376.73625 3.6586826e-09 -1.4313342e-09 -1.0236336e-09 1.3431016e-08 -376.73625 0 Loop time of 0.740629 on 1 procs for 630 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 = -376.706047571 -376.736246719 -376.736246719 Force two-norm initial, final = 1.28794 1.76277e-11 Force max component initial, final = 0.793487 1.73177e-11 Final line search alpha, max atom move = 1 1.73177e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67584 | 0.67584 | 0.67584 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013697 | 0.013697 | 0.013697 | 0.0 | 1.85 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.10 Other | | 0.05017 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419405 -376.7734 -376.7734 172.08013 797.67404 -17.318017 -264.11563 -376.7734 0 1419500 -376.80893 -376.80893 12.64906 -4.5623914 19.056253 23.453318 -376.80893 0 1419600 -376.80898 -376.80898 1.0332896 3.9454532 0.81506789 -1.6606524 -376.80898 0 1419700 -376.80898 -376.80898 0.27998603 0.65587376 0.21206458 -0.027980243 -376.80898 0 1419800 -376.80898 -376.80898 0.060581741 0.27490436 -0.35627437 0.26311524 -376.80898 0 1419860 -376.80898 -376.80898 0.012227992 0.0030493059 0.019342123 0.014292547 -376.80898 0 Loop time of 0.531794 on 1 procs for 455 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.773400886 -376.808979907 -376.808979907 Force two-norm initial, final = 1.30973 3.1409e-05 Force max component initial, final = 1.02884 2.49675e-05 Final line search alpha, max atom move = 1 2.49675e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47963 | 0.47963 | 0.47963 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010445 | 0.010445 | 0.010445 | 0.0 | 1.96 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.10 Other | | 0.04111 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419860 -376.75107 -376.75107 170.67567 1152.2442 -67.216877 -573.0003 -376.75107 0 1419900 -376.81421 -376.81421 174.63308 259.30888 523.63735 -259.047 -376.81421 0 1420000 -376.81744 -376.81744 -3.652583 -1.5675364 -13.215773 3.8255606 -376.81744 0 1420100 -376.81745 -376.81745 -1.1769763 -1.5998571 -0.6004376 -1.3306343 -376.81745 0 1420200 -376.81745 -376.81745 0.042542705 0.14905364 -0.031675389 0.010249862 -376.81745 0 1420300 -376.81745 -376.81745 -0.00018204087 -0.001522576 -0.00010768471 0.0010841381 -376.81745 0 1420400 -376.81745 -376.81745 -3.6595673e-07 3.2198413e-07 -2.5997827e-07 -1.159876e-06 -376.81745 0 1420407 -376.81745 -376.81745 2.8355908e-07 1.6109186e-06 -2.6590547e-06 1.8988134e-06 -376.81745 0 Loop time of 0.638225 on 1 procs for 547 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 = -376.751072542 -376.817447994 -376.817447994 Force two-norm initial, final = 1.82666 6.01706e-09 Force max component initial, final = 1.48703 3.43645e-09 Final line search alpha, max atom move = 1 3.43645e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58127 | 0.58127 | 0.58127 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012671 | 0.012671 | 0.012671 | 0.0 | 1.99 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.10 Other | | 0.04348 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420407 -376.60806 -376.60806 538.59078 1873.9537 62.92814 -321.10955 -376.60806 0 1420500 -376.73294 -376.73294 -14.73979 -0.045690185 5.6627004 -49.83638 -376.73294 0 1420600 -376.73352 -376.73352 -5.9171977 -1.7372348 -17.031517 1.0171585 -376.73352 0 1420700 -376.73353 -376.73353 -0.17698238 0.49308828 -0.85250324 -0.17153219 -376.73353 0 1420800 -376.73353 -376.73353 0.019423651 0.13727792 -0.21158223 0.13257527 -376.73353 0 1420900 -376.73353 -376.73353 0.0054670022 0.0033695251 0.0086012077 0.0044302738 -376.73353 0 1421000 -376.73353 -376.73353 -4.2974534e-06 3.9373155e-06 5.2392377e-05 -6.9222053e-05 -376.73353 0 1421081 -376.73353 -376.73353 -3.6493654e-05 7.6806676e-06 -6.9402027e-05 -4.7759602e-05 -376.73353 0 Loop time of 0.788158 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.608063356 -376.733533408 -376.733533408 Force two-norm initial, final = 2.61528 1.11196e-07 Force max component initial, final = 2.42068 8.96892e-08 Final line search alpha, max atom move = 1 8.96892e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71768 | 0.71768 | 0.71768 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014898 | 0.014898 | 0.014898 | 0.0 | 1.89 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.11 Other | | 0.05459 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 152.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421081 -376.35524 -376.35524 778.76373 1850.2985 484.07145 1.921212 -376.35524 0 1421100 -376.54018 -376.54018 -726.59088 -843.05151 -1010.0953 -326.62579 -376.54018 0 1421200 -376.74857 -376.74857 -135.36673 -166.00472 67.456102 -307.55157 -376.74857 0 1421300 -376.75893 -376.75893 20.281417 29.781409 20.530683 10.532158 -376.75893 0 1421400 -376.75928 -376.75928 -0.086642384 0.023671918 -3.3066497 3.0230507 -376.75928 0 1421500 -376.75931 -376.75931 0.14780169 -1.1627454 3.849358 -2.2432076 -376.75931 0 1421600 -376.75931 -376.75931 -0.38766496 -0.55227653 -0.5769887 -0.033729653 -376.75931 0 1421700 -376.75931 -376.75931 -0.16461135 -0.024719846 -0.25772717 -0.21138704 -376.75931 0 1421800 -376.75931 -376.75931 -0.00025615899 -0.0030699024 0.0032155023 -0.00091407684 -376.75931 0 1421900 -376.75931 -376.75931 8.1802753e-07 -1.3236243e-06 -1.3998782e-06 5.1775851e-06 -376.75931 0 1422000 -376.75931 -376.75931 -2.5689923e-08 -2.8439623e-08 -5.7126353e-09 -4.2917511e-08 -376.75931 0 1422072 -376.75931 -376.75931 4.8831552e-10 3.4174477e-09 -5.6743239e-09 3.7218228e-09 -376.75931 0 Loop time of 1.21248 on 1 procs for 991 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 = -376.355243625 -376.759311299 -376.759311299 Force two-norm initial, final = 2.77439 1.6942e-11 Force max component initial, final = 2.38998 7.32022e-12 Final line search alpha, max atom move = 1 7.32022e-12 Iterations, force evaluations = 991 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0768 | 1.0768 | 1.0768 | 0.0 | 88.81 Neigh | 0.027993 | 0.027993 | 0.027993 | 0.0 | 2.31 Comm | 0.027075 | 0.027075 | 0.027075 | 0.0 | 2.23 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.10 Other | | 0.07919 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17910 ave 17910 max 17910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17910 Ave neighs/atom = 154.397 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422072 -376.35773 -376.35773 1153.5443 1492.6374 512.94195 1455.0535 -376.35773 0 1422100 -376.59694 -376.59694 -30.434699 1.0633963 25.274826 -117.64232 -376.59694 0 1422200 -376.61327 -376.61327 -43.627596 -13.575026 -92.907392 -24.400371 -376.61327 0 1422300 -376.61364 -376.61364 -0.9053643 -1.7751638 -0.21082823 -0.73010086 -376.61364 0 1422400 -376.61364 -376.61364 -0.35542099 -0.58801855 -0.5807587 0.10251427 -376.61364 0 1422500 -376.61364 -376.61364 0.057901537 0.099747537 -0.15985061 0.23380768 -376.61364 0 1422600 -376.61364 -376.61364 -0.01012249 -0.02826467 0.028473034 -0.030575834 -376.61364 0 1422700 -376.61364 -376.61364 0.029853568 0.033596984 -0.011377492 0.067341211 -376.61364 0 1422800 -376.61364 -376.61364 -0.070013261 -0.010284547 -0.096194261 -0.10356097 -376.61364 0 1422900 -376.61364 -376.61364 -6.3858472e-07 -5.6085961e-06 1.2082022e-05 -8.3891797e-06 -376.61364 0 1423000 -376.61364 -376.61364 -1.3190408e-06 5.571008e-06 -5.4763784e-06 -4.0517521e-06 -376.61364 0 1423100 -376.61364 -376.61364 -1.8852578e-08 -9.8528503e-09 -4.4946011e-08 -1.7588719e-09 -376.61364 0 1423200 -376.61364 -376.61364 2.5037708e-08 1.0457323e-08 3.8549569e-08 2.6106231e-08 -376.61364 0 1423261 -376.61364 -376.61364 3.0216756e-08 4.0587564e-08 3.5541336e-08 1.4521367e-08 -376.61364 0 Loop time of 1.41253 on 1 procs for 1189 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 = -376.357728434 -376.613643302 -376.613643302 Force two-norm initial, final = 3.16627 7.21123e-11 Force max component initial, final = 1.92377 5.22317e-11 Final line search alpha, max atom move = 1 5.22317e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2865 | 1.2865 | 1.2865 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027638 | 0.027638 | 0.027638 | 0.0 | 1.96 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.10 Other | | 0.09676 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17798 ave 17798 max 17798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17798 Ave neighs/atom = 153.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423261 -376.10969 -376.10969 1236.7152 633.59869 540.25313 2536.2938 -376.10969 0 1423300 -376.3709 -376.3709 116.75492 120.85292 -208.04276 437.45459 -376.3709 0 1423400 -376.38324 -376.38324 -87.831794 -138.07085 -57.036277 -68.388255 -376.38324 0 1423500 -376.38733 -376.38733 -33.424451 -22.088039 -36.589864 -41.595448 -376.38733 0 1423600 -376.38747 -376.38747 -3.8181147 -0.044097021 -6.5676335 -4.8426135 -376.38747 0 1423700 -376.38748 -376.38748 2.5375938 5.4977136 2.9452083 -0.83014042 -376.38748 0 1423800 -376.38748 -376.38748 0.054060599 0.066088269 -0.14668791 0.24278144 -376.38748 0 1423900 -376.38748 -376.38748 0.082629378 -0.18942033 0.26409764 0.17321083 -376.38748 0 1424000 -376.38748 -376.38748 -9.2702826e-05 -1.6888326e-05 -1.4861274e-06 -0.00025973402 -376.38748 0 1424021 -376.38748 -376.38748 0.00022562632 0.00055070801 -0.00097134259 0.0010975135 -376.38748 0 Loop time of 0.886503 on 1 procs for 760 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 = -376.109694698 -376.387483262 -376.387483262 Force two-norm initial, final = 3.8777 2.07093e-06 Force max component initial, final = 3.27104 1.41464e-06 Final line search alpha, max atom move = 1 1.41464e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80921 | 0.80921 | 0.80921 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016184 | 0.016184 | 0.016184 | 0.0 | 1.83 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.10 Other | | 0.0601 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17798 ave 17798 max 17798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17798 Ave neighs/atom = 153.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424021 -375.90738 -375.90738 1208.9437 -234.73324 434.77698 3426.7873 -375.90738 0 1424100 -376.20078 -376.20078 -265.43055 -594.49578 51.789373 -253.58525 -376.20078 0 1424200 -376.239 -376.239 74.932117 57.79012 38.73797 128.26826 -376.239 0 1424300 -376.23962 -376.23962 -13.100088 -9.566101 -19.045002 -10.689161 -376.23962 0 1424400 -376.23962 -376.23962 1.4398026 2.0529685 1.6454668 0.62097243 -376.23962 0 1424500 -376.23962 -376.23962 -2.4477543e-05 -0.00058485541 0.0094844464 -0.0089730236 -376.23962 0 1424600 -376.23962 -376.23962 2.4801942e-05 -5.8650111e-05 -0.0003051294 0.00043818534 -376.23962 0 1424611 -376.23962 -376.23962 -9.2341773e-05 -0.00044895616 0.00027653387 -0.00010460303 -376.23962 0 Loop time of 0.704575 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.907384327 -376.239624563 -376.239624563 Force two-norm initial, final = 4.79704 8.9203e-07 Force max component initial, final = 4.43423 5.82385e-07 Final line search alpha, max atom move = 1 5.82385e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60998 | 0.60998 | 0.60998 | 0.0 | 86.57 Neigh | 0.030809 | 0.030809 | 0.030809 | 0.0 | 4.37 Comm | 0.016219 | 0.016219 | 0.016219 | 0.0 | 2.30 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.10 Other | | 0.04677 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17798 ave 17798 max 17798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17798 Ave neighs/atom = 153.431 Neighbor list builds = 59 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424611 -375.92913 -375.92913 1032.4829 -199.91557 242.23942 3055.1249 -375.92913 0 1424700 -376.09714 -376.09714 -25.610928 -22.670565 -22.040818 -32.121401 -376.09714 0 1424800 -376.09744 -376.09744 0.68208999 7.7647313 -5.6056032 -0.11285818 -376.09744 0 1424900 -376.09745 -376.09745 0.0074133562 0.45296799 0.10590085 -0.53662878 -376.09745 0 1425000 -376.09745 -376.09745 0.00039877728 0.0022040121 -0.0055906022 0.0045829219 -376.09745 0 1425100 -376.09745 -376.09745 -8.4167933e-06 -5.0319034e-06 -1.060151e-05 -9.6169662e-06 -376.09745 0 1425200 -376.09745 -376.09745 -1.2951356e-08 -1.8079313e-07 6.2620516e-08 7.9318543e-08 -376.09745 0 1425264 -376.09745 -376.09745 9.4923027e-09 -2.2662943e-08 2.2128171e-08 2.901168e-08 -376.09745 0 Loop time of 0.764677 on 1 procs for 653 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 = -375.929127107 -376.097451607 -376.097451607 Force two-norm initial, final = 4.27975 5.5953e-11 Force max component initial, final = 3.96058 3.75444e-11 Final line search alpha, max atom move = 1 3.75444e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69585 | 0.69585 | 0.69585 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014045 | 0.014045 | 0.014045 | 0.0 | 1.84 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.11 Other | | 0.05382 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17602 ave 17602 max 17602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17602 Ave neighs/atom = 151.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425264 -375.83429 -375.83429 1089.7107 45.915157 511.50063 2711.7162 -375.83429 0 1425300 -375.96369 -375.96369 -58.488511 -25.250154 -59.258099 -90.95728 -375.96369 0 1425400 -375.96505 -375.96505 -10.57299 0.8963154 -23.784397 -8.8308878 -375.96505 0 1425500 -375.96515 -375.96515 0.74631624 0.61532292 0.8074404 0.81618539 -375.96515 0 1425600 -375.96515 -375.96515 0.0005409356 -0.019356025 -0.0016524285 0.02263126 -375.96515 0 1425700 -375.96515 -375.96515 2.0109294e-05 4.135007e-05 -0.00010246295 0.00012144077 -375.96515 0 1425800 -375.96515 -375.96515 -1.4322436e-07 -7.5460843e-08 -3.6756642e-07 1.3354182e-08 -375.96515 0 1425888 -375.96515 -375.96515 -1.5352304e-09 -3.6277334e-09 9.1239061e-10 -1.8903484e-09 -375.96515 0 Loop time of 0.721562 on 1 procs for 624 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.834292491 -375.965146853 -375.965146853 Force two-norm initial, final = 3.87049 8.33184e-12 Force max component initial, final = 3.52089 4.7192e-12 Final line search alpha, max atom move = 1 4.7192e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64896 | 0.64896 | 0.64896 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013643 | 0.013643 | 0.013643 | 0.0 | 1.89 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.10 Other | | 0.05813 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425888 -375.74115 -375.74115 882.42419 219.61541 412.03921 2015.6179 -375.74115 0 1425900 -375.83102 -375.83102 -125.09915 238.04687 -641.72058 28.376263 -375.83102 0 1426000 -375.84651 -375.84651 -23.846792 -61.14535 -26.183807 15.788782 -375.84651 0 1426100 -375.84659 -375.84659 -1.8371208 0.51073491 -1.7668742 -4.255223 -375.84659 0 1426200 -375.84659 -375.84659 0.087907318 0.090662504 0.13410685 0.038952602 -375.84659 0 1426300 -375.84659 -375.84659 0.00012798539 0.00014185516 0.00013547764 0.00010662338 -375.84659 0 1426361 -375.84659 -375.84659 -5.4598694e-05 -3.2920169e-05 -7.145847e-05 -5.9417444e-05 -375.84659 0 Loop time of 0.53894 on 1 procs for 473 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 = -375.741146678 -375.846590858 -375.846590858 Force two-norm initial, final = 2.97534 1.29732e-07 Force max component initial, final = 2.62116 9.30434e-08 Final line search alpha, max atom move = 1 9.30434e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49061 | 0.49061 | 0.49061 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010231 | 0.010231 | 0.010231 | 0.0 | 1.90 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.11 Other | | 0.03743 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426361 -375.61808 -375.61808 913.76575 847.11371 401.31208 1492.8714 -375.61808 0 1426400 -375.70444 -375.70444 -236.14576 -66.132883 -189.38912 -452.91527 -375.70444 0 1426500 -375.70698 -375.70698 -1.21301 -11.185191 1.1543436 6.3918177 -375.70698 0 1426600 -375.70699 -375.70699 0.54851236 1.9926029 0.34258675 -0.68965262 -375.70699 0 1426700 -375.70699 -375.70699 0.056847806 0.29030049 -0.43403617 0.31427909 -375.70699 0 1426800 -375.70699 -375.70699 0.0092969688 0.016064382 -0.0062816373 0.018108162 -375.70699 0 1426900 -375.70699 -375.70699 0.0011619687 0.0010437428 0.0010040444 0.0014381188 -375.70699 0 1427000 -375.70699 -375.70699 1.2666027e-05 7.0539457e-06 3.9965422e-05 -9.0212863e-06 -375.70699 0 1427100 -375.70699 -375.70699 2.4701389e-07 2.4539624e-07 2.2475803e-07 2.7088741e-07 -375.70699 0 1427200 -375.70699 -375.70699 2.5729966e-09 -9.2467459e-09 1.5588052e-08 1.377684e-09 -375.70699 0 1427203 -375.70699 -375.70699 4.9057535e-09 -1.2712818e-09 -4.0854546e-09 2.0073997e-08 -375.70699 0 Loop time of 0.966905 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.618081458 -375.706994883 -375.706994883 Force two-norm initial, final = 2.5274 2.79582e-11 Force max component initial, final = 1.94353 2.61829e-11 Final line search alpha, max atom move = 1 2.61829e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87969 | 0.87969 | 0.87969 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018209 | 0.018209 | 0.018209 | 0.0 | 1.88 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.11 Other | | 0.06778 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427203 -375.38647 -375.38647 611.16692 1189.9553 201.65184 441.89361 -375.38647 0 1427300 -375.49956 -375.49956 -23.985636 -47.346763 9.1008193 -33.710966 -375.49956 0 1427400 -375.50009 -375.50009 -5.1945375 -2.7397721 -0.63571047 -12.20813 -375.50009 0 1427500 -375.50013 -375.50013 -2.6069694 -3.1341767 -2.7667752 -1.9199562 -375.50013 0 1427600 -375.50013 -375.50013 -0.25343725 -0.31151456 -0.29518803 -0.15360917 -375.50013 0 1427673 -375.50013 -375.50013 7.3764416e-05 -0.00079083789 0.00020166146 0.00081046968 -375.50013 0 Loop time of 0.55041 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.386467757 -375.500133336 -375.500133336 Force two-norm initial, final = 1.91075 2.33128e-06 Force max component initial, final = 1.55156 1.05895e-06 Final line search alpha, max atom move = 1 1.05895e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50204 | 0.50204 | 0.50204 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010101 | 0.010101 | 0.010101 | 0.0 | 1.84 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.10 Other | | 0.03763 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17572 ave 17572 max 17572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17572 Ave neighs/atom = 151.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427673 -375.1339 -375.1339 471.4157 1409.6387 83.790602 -79.182205 -375.1339 0 1427700 -375.30718 -375.30718 159.66767 138.80582 142.69779 197.49941 -375.30718 0 1427800 -375.31686 -375.31686 7.8179395 -17.131987 47.069336 -6.4835305 -375.31686 0 1427900 -375.31704 -375.31704 4.0745635 -1.2166737 11.267425 2.1729396 -375.31704 0 1428000 -375.31706 -375.31706 -0.04541789 -0.042772418 -0.052335948 -0.041145303 -375.31706 0 1428100 -375.31706 -375.31706 -0.00010629152 0.00016709628 -0.00035375185 -0.00013221898 -375.31706 0 1428200 -375.31706 -375.31706 -1.1021086e-06 -9.935967e-07 -1.352491e-06 -9.6023825e-07 -375.31706 0 1428300 -375.31706 -375.31706 1.2806763e-08 7.7069412e-09 8.4566864e-09 2.2256662e-08 -375.31706 0 1428309 -375.31706 -375.31706 -1.0810426e-08 -3.2634072e-09 -8.3994355e-09 -2.0768436e-08 -375.31706 0 Loop time of 0.757931 on 1 procs for 636 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 = -375.133896723 -375.317056915 -375.317056915 Force two-norm initial, final = 2.16119 3.03538e-11 Force max component initial, final = 1.83899 2.71266e-11 Final line search alpha, max atom move = 1 2.71266e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69041 | 0.69041 | 0.69041 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014027 | 0.014027 | 0.014027 | 0.0 | 1.85 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.10 Other | | 0.05259 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17578 ave 17578 max 17578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17578 Ave neighs/atom = 151.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428309 -375.03823 -375.03823 259.27085 1098.7588 46.985591 -367.93179 -375.03823 0 1428400 -375.2086 -375.2086 14.680609 19.911582 18.654881 5.4753637 -375.2086 0 1428500 -375.20966 -375.20966 9.0942856 -1.2676466 12.874546 15.675958 -375.20966 0 1428600 -375.20967 -375.20967 0.52449884 -0.26750567 -0.45448876 2.295491 -375.20967 0 1428692 -375.20967 -375.20967 0.0033821994 0.0041908234 -0.036529788 0.042485563 -375.20967 0 Loop time of 0.434096 on 1 procs for 383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.038230992 -375.209668862 -375.209668862 Force two-norm initial, final = 2.03112 0.000100585 Force max component initial, final = 1.43345 5.54462e-05 Final line search alpha, max atom move = 1 5.54462e-05 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39457 | 0.39457 | 0.39457 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084398 | 0.0084398 | 0.0084398 | 0.0 | 1.94 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.11 Other | | 0.03055 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17572 ave 17572 max 17572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17572 Ave neighs/atom = 151.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428692 -375.0408 -375.0408 178.55925 954.64361 236.07287 -655.03871 -375.0408 0 1428700 -375.15507 -375.15507 -372.07813 -793.5659 122.78701 -445.45551 -375.15507 0 1428800 -375.20105 -375.20105 -11.685852 -37.167278 5.8104932 -3.7007722 -375.20105 0 1428900 -375.20135 -375.20135 0.94700428 4.8281486 -1.9454432 -0.041692601 -375.20135 0 1429000 -375.20135 -375.20135 0.20302828 0.93276372 -1.1662153 0.84253648 -375.20135 0 1429100 -375.20135 -375.20135 0.07053524 0.062754355 0.11019659 0.038654772 -375.20135 0 1429200 -375.20135 -375.20135 0.00021218132 7.5590425e-05 0.0007772313 -0.00021627777 -375.20135 0 1429300 -375.20135 -375.20135 6.4565424e-08 -8.9061158e-08 1.4301433e-06 -1.1473859e-06 -375.20135 0 1429400 -375.20135 -375.20135 2.259593e-10 -1.106837e-09 1.1097211e-09 6.7499378e-10 -375.20135 0 1429460 -375.20135 -375.20135 -1.1052867e-09 -2.2835317e-09 -6.8189016e-10 -3.5043824e-10 -375.20135 0 Loop time of 0.875155 on 1 procs for 768 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 = -375.040802824 -375.20135442 -375.20135442 Force two-norm initial, final = 2.17169 4.0349e-12 Force max component initial, final = 1.24487 2.97728e-12 Final line search alpha, max atom move = 1 2.97728e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79165 | 0.79165 | 0.79165 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016379 | 0.016379 | 0.016379 | 0.0 | 1.87 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.10 Other | | 0.06611 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17550 ave 17550 max 17550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17550 Ave neighs/atom = 151.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429460 -375.07056 -375.07056 -442.55612 56.533093 -53.248221 -1330.9532 -375.07056 0 1429500 -375.21292 -375.21292 -325.95012 -342.11048 -508.52289 -127.217 -375.21292 0 1429600 -375.21917 -375.21917 10.143989 -9.3562858 16.390119 23.398136 -375.21917 0 1429700 -375.21927 -375.21927 0.53066069 -0.11869267 -0.37114311 2.0818179 -375.21927 0 1429800 -375.21927 -375.21927 0.31319176 0.31880769 0.29590403 0.32486356 -375.21927 0 1429900 -375.21927 -375.21927 0.29642453 0.1883204 0.17687643 0.52407676 -375.21927 0 1430000 -375.21927 -375.21927 0.19033723 -0.17469688 0.37698883 0.36871973 -375.21927 0 1430100 -375.21927 -375.21927 0.17097071 0.13734968 0.060278536 0.31528391 -375.21927 0 1430200 -375.21927 -375.21927 -0.025650454 -0.13113571 0.031009476 0.023174869 -375.21927 0 1430300 -375.21927 -375.21927 -0.0040952669 -0.0046049443 -0.0052108327 -0.0024700237 -375.21927 0 1430400 -375.21927 -375.21927 -6.8555386e-05 -0.00026948965 3.4869054e-05 2.8954439e-05 -375.21927 0 1430440 -375.21927 -375.21927 -9.458319e-06 1.5077773e-05 -3.8996375e-05 -4.4563548e-06 -375.21927 0 Loop time of 1.12566 on 1 procs for 980 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 = -375.07056415 -375.219273708 -375.219273708 Force two-norm initial, final = 2.37294 6.80735e-08 Force max component initial, final = 1.73555 5.07151e-08 Final line search alpha, max atom move = 1 5.07151e-08 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0242 | 1.0242 | 1.0242 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021223 | 0.021223 | 0.021223 | 0.0 | 1.89 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.10 Other | | 0.07884 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430440 -375.08304 -375.08304 -313.8254 320.6455 -86.148277 -1175.9734 -375.08304 0 1430500 -375.26573 -375.26573 145.29302 307.19671 101.68325 26.9991 -375.26573 0 1430600 -375.29409 -375.29409 -110.08168 -72.073213 -270.89796 12.726131 -375.29409 0 1430700 -375.29564 -375.29564 -2.056705 -2.7123857 1.386713 -4.8444422 -375.29564 0 1430800 -375.29572 -375.29572 3.2527653 2.2449393 8.3469463 -0.83358978 -375.29572 0 1430900 -375.29572 -375.29572 0.4800741 0.55310267 0.21051584 0.67660379 -375.29572 0 1431000 -375.29572 -375.29572 0.16967076 0.037110566 0.77039708 -0.29849536 -375.29572 0 1431100 -375.29572 -375.29572 0.21111038 0.17153653 0.33261217 0.12918243 -375.29572 0 1431200 -375.29572 -375.29572 -0.0027778196 -0.0050423012 0.020001383 -0.023292541 -375.29572 0 1431300 -375.29572 -375.29572 0.0027416689 0.0024735542 0.0017049225 0.0040465301 -375.29572 0 1431400 -375.29572 -375.29572 -1.5181646e-06 -1.1273835e-05 2.0013841e-05 -1.32945e-05 -375.29572 0 1431454 -375.29572 -375.29572 6.0169174e-06 8.01066e-06 -1.4790416e-06 1.1519134e-05 -375.29572 0 Loop time of 1.19458 on 1 procs for 1014 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.083035147 -375.295719641 -375.295719641 Force two-norm initial, final = 2.28391 1.87269e-08 Force max component initial, final = 1.53085 1.5025e-08 Final line search alpha, max atom move = 1 1.5025e-08 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0572 | 1.0572 | 1.0572 | 0.0 | 88.50 Neigh | 0.030719 | 0.030719 | 0.030719 | 0.0 | 2.57 Comm | 0.02387 | 0.02387 | 0.02387 | 0.0 | 2.00 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.10 Other | | 0.08138 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17574 ave 17574 max 17574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17574 Ave neighs/atom = 151.5 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431454 -375.25477 -375.25477 -402.36263 351.33371 -322.46239 -1235.9592 -375.25477 0 1431500 -375.46601 -375.46601 -16.625262 -16.80979 171.19406 -204.26006 -375.46601 0 1431600 -375.47388 -375.47388 16.773728 91.954304 78.599492 -120.23261 -375.47388 0 1431700 -375.47525 -375.47525 -12.090255 -27.544644 -7.0584915 -1.6676299 -375.47525 0 1431800 -375.47541 -375.47541 1.17809 1.7243677 0.66253531 1.1473671 -375.47541 0 1431900 -375.47541 -375.47541 0.10433113 0.054170031 0.078163995 0.18065935 -375.47541 0 1431931 -375.47541 -375.47541 -0.0069175917 -0.027910291 0.0044555836 0.002701932 -375.47541 0 Loop time of 0.556877 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.254769384 -375.475409 -375.475409 Force two-norm initial, final = 2.44489 3.70715e-05 Force max component initial, final = 1.60186 3.60978e-05 Final line search alpha, max atom move = 1 3.60978e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50745 | 0.50745 | 0.50745 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010538 | 0.010538 | 0.010538 | 0.0 | 1.89 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.10 Other | | 0.03822 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431931 -375.45961 -375.45961 -55.992486 862.53484 -346.80694 -683.70536 -375.45961 0 1432000 -375.67003 -375.67003 16.376865 69.929958 -48.17125 27.371886 -375.67003 0 1432100 -375.67317 -375.67317 17.778093 -10.15188 20.224664 43.261495 -375.67317 0 1432200 -375.67339 -375.67339 -1.5853908 14.942317 -12.267199 -7.4312901 -375.67339 0 1432300 -375.67342 -375.67342 0.8693974 0.85400829 0.59575361 1.1584303 -375.67342 0 1432400 -375.67342 -375.67342 0.24283865 0.36829714 0.30368416 0.05653465 -375.67342 0 1432494 -375.67342 -375.67342 0.00565285 -0.0022309382 0.0058816779 0.01330781 -375.67342 0 Loop time of 0.652933 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 = -375.459608687 -375.673419112 -375.673419112 Force two-norm initial, final = 2.31126 2.10321e-05 Force max component initial, final = 1.11604 1.72163e-05 Final line search alpha, max atom move = 1 1.72163e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59449 | 0.59449 | 0.59449 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012285 | 0.012285 | 0.012285 | 0.0 | 1.88 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.10 Other | | 0.04536 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432494 -375.66628 -375.66628 20.356429 513.17233 -401.37781 -50.72523 -375.66628 0 1432500 -375.82384 -375.82384 -196.2177 106.85405 -757.98806 62.480914 -375.82384 0 1432600 -375.89924 -375.89924 -2.3481666 47.097169 10.456029 -64.597698 -375.89924 0 1432700 -375.90128 -375.90128 -9.0289755 0.35075625 -22.129931 -5.3077515 -375.90128 0 1432800 -375.90177 -375.90177 -1.1390373 -1.0262474 -1.224577 -1.1662874 -375.90177 0 1432900 -375.90178 -375.90178 0.28889967 0.36437827 0.26598 0.23634073 -375.90178 0 1433000 -375.90178 -375.90178 0.031386101 0.068972946 -0.033916532 0.059101888 -375.90178 0 1433100 -375.90178 -375.90178 0.019026354 0.012600555 -0.015930511 0.060409018 -375.90178 0 1433200 -375.90178 -375.90178 0.02743154 0.023780243 0.031618216 0.02689616 -375.90178 0 1433300 -375.90178 -375.90178 2.7724696e-05 2.6917067e-05 2.1619254e-05 3.4637766e-05 -375.90178 0 1433400 -375.90178 -375.90178 4.5805042e-08 4.8193475e-07 -2.2864244e-07 -1.1587718e-07 -375.90178 0 1433453 -375.90178 -375.90178 -6.3258021e-09 -3.4661098e-09 -9.9179006e-09 -5.5933959e-09 -375.90178 0 Loop time of 1.10829 on 1 procs for 959 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 = -375.66627664 -375.901779744 -375.901779744 Force two-norm initial, final = 1.97368 1.57085e-11 Force max component initial, final = 0.663434 1.28415e-11 Final line search alpha, max atom move = 1 1.28415e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0061 | 1.0061 | 1.0061 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02069 | 0.02069 | 0.02069 | 0.0 | 1.87 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.10 Other | | 0.08023 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17660 ave 17660 max 17660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17660 Ave neighs/atom = 152.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433453 -375.90593 -375.90593 -306.57448 -623.82503 -583.61382 287.71542 -375.90593 0 1433500 -376.12064 -376.12064 207.48997 127.42929 266.01073 229.02988 -376.12064 0 1433600 -376.12584 -376.12584 -146.00866 -86.441056 -219.16013 -132.42481 -376.12584 0 1433700 -376.12606 -376.12606 4.114681 9.4889618 4.4242517 -1.5691705 -376.12606 0 1433800 -376.12609 -376.12609 1.3985984 2.1642967 1.8656673 0.16583135 -376.12609 0 1433900 -376.12609 -376.12609 -0.0023582377 -9.4471156e-05 -0.0063618015 -0.00061844053 -376.12609 0 1434000 -376.12609 -376.12609 0.00025233715 0.00022803704 -0.00050140302 0.0010303774 -376.12609 0 1434100 -376.12609 -376.12609 3.1814627e-07 5.2121016e-06 -1.411909e-07 -4.1164719e-06 -376.12609 0 1434103 -376.12609 -376.12609 -7.2724308e-07 -2.540708e-06 2.9789944e-06 -2.6200157e-06 -376.12609 0 Loop time of 0.762905 on 1 procs for 650 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 = -375.905927707 -376.126091486 -376.126091486 Force two-norm initial, final = 2.01255 6.45405e-09 Force max component initial, final = 0.806898 3.85139e-09 Final line search alpha, max atom move = 1 3.85139e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69165 | 0.69165 | 0.69165 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014077 | 0.014077 | 0.014077 | 0.0 | 1.85 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.10 Other | | 0.05626 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17664 ave 17664 max 17664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17664 Ave neighs/atom = 152.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434103 -376.14586 -376.14586 80.636662 -611.49565 -248.60858 1102.0142 -376.14586 0 1434200 -376.33436 -376.33436 6.6076846 -28.951693 -59.671767 108.44651 -376.33436 0 1434300 -376.3356 -376.3356 -29.716109 -43.049784 -21.030837 -25.067707 -376.3356 0 1434400 -376.3357 -376.3357 8.1718645 -4.376424 24.077406 4.8146117 -376.3357 0 1434500 -376.33571 -376.33571 -1.4479787 -2.1672009 -1.0242563 -1.1524788 -376.33571 0 1434600 -376.33571 -376.33571 -0.34489449 -0.34542488 -0.20628571 -0.48297289 -376.33571 0 1434700 -376.33571 -376.33571 -0.17464525 -0.058192011 -0.36533503 -0.10040872 -376.33571 0 1434800 -376.33571 -376.33571 -0.36363756 -0.54601755 -0.1095625 -0.43533262 -376.33571 0 1434900 -376.33571 -376.33571 -0.019393816 -0.026221877 -0.012224743 -0.019734827 -376.33571 0 1434973 -376.33571 -376.33571 -0.0052865111 -0.0063051745 -0.0043036174 -0.0052507414 -376.33571 0 Loop time of 1.02139 on 1 procs for 870 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 = -376.145864551 -376.335714681 -376.335714681 Force two-norm initial, final = 2.19698 1.20419e-05 Force max component initial, final = 1.42368 8.15898e-06 Final line search alpha, max atom move = 1 8.15898e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92857 | 0.92857 | 0.92857 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02248 | 0.02248 | 0.02248 | 0.0 | 2.20 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.10 Other | | 0.06916 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434973 -376.30908 -376.30908 114.47716 -950.70191 2.4810144 1291.6524 -376.30908 0 1435000 -376.4433 -376.4433 -67.074105 -35.206661 -113.82711 -52.188548 -376.4433 0 1435100 -376.45537 -376.45537 -29.336248 -60.424913 -20.840506 -6.7433262 -376.45537 0 1435200 -376.45558 -376.45558 -1.878753 -1.514921 0.42042374 -4.5417617 -376.45558 0 1435300 -376.45558 -376.45558 -0.66003978 0.2356405 -0.28527252 -1.9304873 -376.45558 0 1435400 -376.45558 -376.45558 0.022080446 0.16399229 -0.027716678 -0.070034273 -376.45558 0 1435500 -376.45558 -376.45558 0.0019157004 0.0062422279 0.0017420266 -0.0022371532 -376.45558 0 1435508 -376.45558 -376.45558 0.00077323373 0.0023514519 -0.0019896654 0.0019579147 -376.45558 0 Loop time of 0.634483 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.309075843 -376.455580938 -376.455580938 Force two-norm initial, final = 2.36443 4.81348e-06 Force max component initial, final = 1.66932 3.04517e-06 Final line search alpha, max atom move = 1 3.04517e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55786 | 0.55786 | 0.55786 | 0.0 | 87.92 Neigh | 0.019748 | 0.019748 | 0.019748 | 0.0 | 3.11 Comm | 0.013543 | 0.013543 | 0.013543 | 0.0 | 2.13 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.10 Other | | 0.0426 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17534 ave 17534 max 17534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17534 Ave neighs/atom = 151.155 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435508 -376.41347 -376.41347 -6.4421217 -1179.0619 62.399214 1097.3364 -376.41347 0 1435600 -376.51022 -376.51022 -28.586543 -55.983513 -21.166036 -8.6100787 -376.51022 0 1435700 -376.51073 -376.51073 -4.9667505 -5.571289 -0.95394692 -8.3750156 -376.51073 0 1435800 -376.5108 -376.5108 5.5328551 -4.6012701 8.6058349 12.594001 -376.5108 0 1435900 -376.5108 -376.5108 0.096564588 0.050196102 0.17723891 0.062258748 -376.5108 0 1436000 -376.5108 -376.5108 0.0040825362 0.0097290236 -0.016142391 0.018660976 -376.5108 0 1436018 -376.5108 -376.5108 0.0049647075 0.0054566018 0.011638267 -0.0022007465 -376.5108 0 Loop time of 0.597291 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.413472246 -376.510797177 -376.510797177 Force two-norm initial, final = 2.25493 3.49844e-05 Force max component initial, final = 1.52411 1.50157e-05 Final line search alpha, max atom move = 1 1.50157e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54352 | 0.54352 | 0.54352 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010999 | 0.010999 | 0.010999 | 0.0 | 1.84 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.09 Other | | 0.04212 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17700 ave 17700 max 17700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17700 Ave neighs/atom = 152.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436018 -376.47809 -376.47809 -109.54006 -1102.2326 194.76301 578.84946 -376.47809 0 1436100 -376.54031 -376.54031 5.4418845 -18.766664 22.606546 12.485771 -376.54031 0 1436200 -376.54057 -376.54057 1.5066484 -3.0293719 -1.0074671 8.5567842 -376.54057 0 1436300 -376.54068 -376.54068 -8.9791735 -15.146117 2.8577509 -14.649155 -376.54068 0 1436400 -376.54069 -376.54069 0.3442428 0.27680991 0.28414527 0.47177322 -376.54069 0 1436500 -376.54069 -376.54069 0.016367905 0.020660971 0.037392049 -0.008949305 -376.54069 0 1436600 -376.54069 -376.54069 0.0011447921 0.004187616 -0.0026597388 0.0019064992 -376.54069 0 1436700 -376.54069 -376.54069 0.00044384712 0.00035503811 0.00068661862 0.00028988462 -376.54069 0 1436729 -376.54069 -376.54069 -3.2738308e-05 7.1206139e-06 -0.00013692258 3.1587043e-05 -376.54069 0 Loop time of 0.832342 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.478090441 -376.540689413 -376.540689413 Force two-norm initial, final = 1.82124 3.03895e-07 Force max component initial, final = 1.42278 1.76379e-07 Final line search alpha, max atom move = 1 1.76379e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75744 | 0.75744 | 0.75744 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015704 | 0.015704 | 0.015704 | 0.0 | 1.89 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.10 Other | | 0.05822 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436729 -376.56589 -376.56589 -415.08002 -781.22177 61.655604 -525.67389 -376.56589 0 1436800 -376.61793 -376.61793 43.756703 3.278093 79.501074 48.490941 -376.61793 0 1436900 -376.61823 -376.61823 -2.7807309 -10.348101 2.8016848 -0.79577641 -376.61823 0 1437000 -376.61825 -376.61825 2.2378601 1.2614884 4.3296473 1.1224446 -376.61825 0 1437100 -376.61825 -376.61825 -1.0747398 2.1871597 -1.4151203 -3.9962588 -376.61825 0 1437200 -376.61825 -376.61825 -0.11745766 0.02135162 -0.30879927 -0.06492533 -376.61825 0 1437300 -376.61825 -376.61825 -0.074365061 0.042979122 -0.222613 -0.043461306 -376.61825 0 1437400 -376.61825 -376.61825 -0.040810095 0.015508426 -0.067162911 -0.0707758 -376.61825 0 1437415 -376.61825 -376.61825 0.0089043202 -0.0046291174 0.018399363 0.012942715 -376.61825 0 Loop time of 0.793955 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.56589341 -376.618250868 -376.618250868 Force two-norm initial, final = 1.4879 3.76967e-05 Force max component initial, final = 1.00694 2.36599e-05 Final line search alpha, max atom move = 1 2.36599e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72318 | 0.72318 | 0.72318 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 1.88 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.10 Other | | 0.05493 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437415 -376.72505 -376.72505 -212.43883 632.00154 -140.546 -1128.772 -376.72505 0 1437500 -376.77329 -376.77329 27.618217 23.574433 52.478945 6.8012737 -376.77329 0 1437600 -376.77341 -376.77341 2.2291987 -4.6430411 5.9664122 5.364225 -376.77341 0 1437700 -376.77341 -376.77341 -1.1364514 -0.40577824 -3.2744526 0.27087659 -376.77341 0 1437800 -376.77341 -376.77341 0.17642788 0.10456606 0.36205869 0.062658878 -376.77341 0 1437900 -376.77341 -376.77341 -2.2951601e-05 0.00059443173 2.0280758e-07 -0.00066348934 -376.77341 0 1438000 -376.77341 -376.77341 -5.8229286e-06 -1.5448766e-05 2.9546081e-05 -3.1566101e-05 -376.77341 0 1438014 -376.77341 -376.77341 8.1980553e-06 6.8741955e-06 7.0885135e-06 1.0631457e-05 -376.77341 0 Loop time of 0.709371 on 1 procs for 599 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 = -376.725045297 -376.77341267 -376.77341267 Force two-norm initial, final = 1.87774 1.92425e-08 Force max component initial, final = 1.4523 1.37025e-08 Final line search alpha, max atom move = 1 1.37025e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64708 | 0.64708 | 0.64708 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01312 | 0.01312 | 0.01312 | 0.0 | 1.85 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.10 Other | | 0.04836 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17798 ave 17798 max 17798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17798 Ave neighs/atom = 153.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438014 -376.87921 -376.87921 -366.96492 926.24515 -50.436488 -1976.7034 -376.87921 0 1438100 -376.95475 -376.95475 -47.354769 -76.292173 -60.630368 -5.1417651 -376.95475 0 1438200 -376.95642 -376.95642 3.4251966 3.6116412 -2.2479884 8.9119371 -376.95642 0 1438300 -376.9565 -376.9565 -7.8363487 -8.8598528 -11.315913 -3.3332803 -376.9565 0 1438400 -376.95652 -376.95652 -0.38167862 -0.34783314 0.28140901 -1.0786117 -376.95652 0 1438500 -376.95652 -376.95652 -0.019630576 0.032406598 -0.10555944 0.014261118 -376.95652 0 1438600 -376.95652 -376.95652 -0.016116737 -0.055578371 0.0093340384 -0.0021058775 -376.95652 0 1438700 -376.95652 -376.95652 -0.064490266 -0.061140836 -0.047219326 -0.085110635 -376.95652 0 1438800 -376.95652 -376.95652 -0.0018220337 -0.001816264 -0.0022943278 -0.0013555093 -376.95652 0 1438883 -376.95652 -376.95652 -3.8558164e-05 -3.7715259e-05 -4.2790194e-05 -3.5169039e-05 -376.95652 0 Loop time of 1.00693 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 = -376.879205163 -376.956518544 -376.956518544 Force two-norm initial, final = 2.93609 8.6205e-08 Force max component initial, final = 2.54071 5.48933e-08 Final line search alpha, max atom move = 1 5.48933e-08 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90291 | 0.90291 | 0.90291 | 0.0 | 89.67 Neigh | 0.0143 | 0.0143 | 0.0143 | 0.0 | 1.42 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 1.93 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.11 Other | | 0.06911 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17892 ave 17892 max 17892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17892 Ave neighs/atom = 154.241 Neighbor list builds = 29 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438883 -376.94489 -376.94489 170.72889 2492.9228 194.32997 -2175.0661 -376.94489 0 1438900 -377.07941 -377.07941 -67.21435 205.83275 -385.59928 -21.876516 -377.07941 0 1439000 -377.11588 -377.11588 -156.31151 -128.05988 -83.32074 -257.55391 -377.11588 0 1439100 -377.11717 -377.11717 0.79322951 60.93611 -19.128208 -39.428213 -377.11717 0 1439200 -377.1186 -377.1186 -1.2394318 7.5771077 -3.7828333 -7.5125699 -377.1186 0 1439300 -377.11861 -377.11861 0.57099417 0.20108507 0.45755969 1.0543378 -377.11861 0 1439400 -377.11861 -377.11861 0.088785007 0.19467184 0.2074285 -0.13574532 -377.11861 0 1439500 -377.11861 -377.11861 0.07557175 -0.0041426182 0.1205778 0.11028007 -377.11861 0 1439600 -377.11861 -377.11861 0.00034265502 0.0014478651 -0.0036084327 0.0031885327 -377.11861 0 1439700 -377.11861 -377.11861 -2.257328e-05 -0.00025186764 5.4768883e-05 0.00012937892 -377.11861 0 1439800 -377.11861 -377.11861 -3.1775992e-06 -2.1168499e-06 -4.9754834e-06 -2.4404642e-06 -377.11861 0 1439898 -377.11861 -377.11861 -8.5408173e-09 1.255832e-10 -1.7947845e-09 -2.3953251e-08 -377.11861 0 Loop time of 1.22012 on 1 procs for 1015 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 = -376.944891716 -377.118607207 -377.118607207 Force two-norm initial, final = 4.36668 3.28349e-11 Force max component initial, final = 3.19999 3.09572e-11 Final line search alpha, max atom move = 1 3.09572e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0846 | 1.0846 | 1.0846 | 0.0 | 88.89 Neigh | 0.028381 | 0.028381 | 0.028381 | 0.0 | 2.33 Comm | 0.023899 | 0.023899 | 0.023899 | 0.0 | 1.96 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.10 Other | | 0.08183 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17870 ave 17870 max 17870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17870 Ave neighs/atom = 154.052 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439898 -376.97923 -376.97923 378.81006 2706.9995 117.00235 -1687.5717 -376.97923 0 1439900 -377.00007 -377.00007 107.03305 -149.79001 94.712756 376.1764 -377.00007 0 1440000 -377.21592 -377.21592 71.439177 19.927127 96.948713 97.441691 -377.21592 0 1440100 -377.21844 -377.21844 -32.324227 5.6440915 -20.251203 -82.365569 -377.21844 0 1440200 -377.21872 -377.21872 -2.2015673 -3.4735131 -1.2070755 -1.9241132 -377.21872 0 1440300 -377.21873 -377.21873 0.084304408 0.014108867 0.31479313 -0.07598877 -377.21873 0 1440400 -377.21873 -377.21873 -0.0067626261 -0.052552219 -0.031879462 0.064143802 -377.21873 0 1440500 -377.21873 -377.21873 0.0024289716 0.0055049339 0.0029779051 -0.0011959242 -377.21873 0 1440600 -377.21873 -377.21873 0.00039089282 0.00076886547 -7.5163644e-05 0.00047897662 -377.21873 0 1440700 -377.21873 -377.21873 -2.3341209e-07 -5.1262999e-07 -2.7740019e-07 8.9793918e-08 -377.21873 0 1440729 -377.21873 -377.21873 1.2561506e-07 5.9338918e-08 2.2169141e-07 9.5814844e-08 -377.21873 0 Loop time of 1.01959 on 1 procs for 831 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 = -376.979231688 -377.218731243 -377.218731243 Force two-norm initial, final = 4.2761 3.21638e-10 Force max component initial, final = 3.47259 2.84156e-10 Final line search alpha, max atom move = 1 2.84156e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89151 | 0.89151 | 0.89151 | 0.0 | 87.44 Neigh | 0.040143 | 0.040143 | 0.040143 | 0.0 | 3.94 Comm | 0.02008 | 0.02008 | 0.02008 | 0.0 | 1.97 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.09 Other | | 0.06673 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18078 ave 18078 max 18078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18078 Ave neighs/atom = 155.845 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440729 -376.79908 -376.79908 1364.0597 3479.6248 646.02347 -33.469184 -376.79908 0 1440800 -377.10284 -377.10284 83.554671 -43.196398 79.71991 214.1405 -377.10284 0 1440900 -377.10533 -377.10533 1.3622817 0.56281502 0.15643732 3.3675928 -377.10533 0 1441000 -377.10544 -377.10544 0.24928983 0.046445234 -0.01466245 0.71608671 -377.10544 0 1441100 -377.10544 -377.10544 -0.03790146 -0.071711389 -0.023670306 -0.018322686 -377.10544 0 1441200 -377.10544 -377.10544 -0.0055534003 -0.0068891003 -0.0058065248 -0.003964576 -377.10544 0 1441300 -377.10544 -377.10544 9.588643e-05 0.00010544235 0.000112841 6.9375946e-05 -377.10544 0 1441400 -377.10544 -377.10544 -1.4141563e-05 7.7841945e-07 -3.7456119e-05 -5.7469884e-06 -377.10544 0 1441426 -377.10544 -377.10544 -3.5601615e-06 -6.6685973e-06 4.0443336e-06 -8.0562207e-06 -377.10544 0 Loop time of 0.821254 on 1 procs for 697 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 = -376.799079689 -377.105438503 -377.105438503 Force two-norm initial, final = 4.80264 1.45952e-08 Force max component initial, final = 4.46069 1.03519e-08 Final line search alpha, max atom move = 1 1.03519e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74772 | 0.74772 | 0.74772 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015003 | 0.015003 | 0.015003 | 0.0 | 1.83 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.10 Other | | 0.05756 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17966 ave 17966 max 17966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17966 Ave neighs/atom = 154.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441426 -376.46509 -376.46509 1958.2287 2661.6989 1170.1291 2042.8579 -376.46509 0 1441500 -376.80474 -376.80474 -23.918633 79.650437 19.046737 -170.45307 -376.80474 0 1441600 -376.81239 -376.81239 13.017018 14.015872 -0.13783184 25.173014 -376.81239 0 1441700 -376.81271 -376.81271 -0.87927487 1.7878506 -2.9396218 -1.4860535 -376.81271 0 1441800 -376.81272 -376.81272 0.051859238 0.1049535 0.023793718 0.026830497 -376.81272 0 1441900 -376.81272 -376.81272 -0.0022780579 -0.0035903559 -0.00093989748 -0.0023039202 -376.81272 0 1442000 -376.81272 -376.81272 1.2750446e-05 1.3509394e-05 -6.7641125e-05 9.2383069e-05 -376.81272 0 1442100 -376.81272 -376.81272 1.4658457e-07 1.5345968e-07 2.3238674e-07 5.3907278e-08 -376.81272 0 1442200 -376.81272 -376.81272 -2.1853214e-08 -1.7892198e-08 -2.5401631e-08 -2.2265813e-08 -376.81272 0 1442220 -376.81272 -376.81272 -4.9375508e-09 -2.7301988e-09 -6.8738157e-09 -5.2086379e-09 -376.81272 0 Loop time of 0.92265 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.465089689 -376.81271817 -376.81271817 Force two-norm initial, final = 4.95395 1.20998e-11 Force max component initial, final = 3.41697 8.83919e-12 Final line search alpha, max atom move = 1 8.83919e-12 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84166 | 0.84166 | 0.84166 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01722 | 0.01722 | 0.01722 | 0.0 | 1.87 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.10 Other | | 0.06271 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17968 ave 17968 max 17968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17968 Ave neighs/atom = 154.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442220 -376.0902 -376.0902 1943.2766 1374.8146 1139.4759 3315.5392 -376.0902 0 1442300 -376.4941 -376.4941 -299.2496 -349.80669 -11.994594 -535.94753 -376.4941 0 1442400 -376.50319 -376.50319 -11.863752 -76.045625 57.848187 -17.393816 -376.50319 0 1442500 -376.50374 -376.50374 -0.74878399 -0.19084654 -2.0281788 -0.027326608 -376.50374 0 1442600 -376.50376 -376.50376 -0.13945206 1.1969313 1.4541287 -3.0694161 -376.50376 0 1442700 -376.50376 -376.50376 0.026993884 -0.0055048227 0.13714927 -0.050662798 -376.50376 0 1442771 -376.50376 -376.50376 -0.0096347814 -0.033575773 0.0099218599 -0.0052504309 -376.50376 0 Loop time of 0.694362 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.090195955 -376.503760814 -376.503760814 Force two-norm initial, final = 5.33213 4.60371e-05 Force max component initial, final = 4.26258 4.33684e-05 Final line search alpha, max atom move = 1 4.33684e-05 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6028 | 0.6028 | 0.6028 | 0.0 | 86.81 Neigh | 0.033073 | 0.033073 | 0.033073 | 0.0 | 4.76 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 1.98 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.09 Other | | 0.04405 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18040 ave 18040 max 18040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18040 Ave neighs/atom = 155.517 Neighbor list builds = 64 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442771 -375.95538 -375.95538 1466.5982 147.3977 619.48917 3632.9076 -375.95538 0 1442800 -376.26108 -376.26108 -100.14113 148.4853 -400.83707 -48.071608 -376.26108 0 1442900 -376.28617 -376.28617 -69.919588 31.806303 -39.723507 -201.84156 -376.28617 0 1443000 -376.28881 -376.28881 -7.3062626 -8.2173471 -11.462204 -2.2392366 -376.28881 0 1443100 -376.28924 -376.28924 2.2603729 2.0844234 4.2250039 0.47169136 -376.28924 0 1443200 -376.28929 -376.28929 0.61565602 0.5560652 1.2036453 0.087257558 -376.28929 0 1443300 -376.28929 -376.28929 0.10998072 0.11493454 0.087396032 0.1276116 -376.28929 0 1443400 -376.28929 -376.28929 -0.00085009249 0.0026864885 -0.003991659 -0.001245107 -376.28929 0 1443500 -376.28929 -376.28929 2.1389563e-06 6.5367948e-05 -4.2582095e-05 -1.6368985e-05 -376.28929 0 1443600 -376.28929 -376.28929 1.1680849e-08 3.2622308e-08 -6.5696786e-08 6.8117026e-08 -376.28929 0 1443700 -376.28929 -376.28929 -1.6095496e-08 -9.4406537e-09 -3.0373642e-08 -8.4721916e-09 -376.28929 0 1443737 -376.28929 -376.28929 -2.18489e-09 4.6737084e-09 8.111298e-11 -1.1309491e-08 -376.28929 0 Loop time of 1.16025 on 1 procs for 966 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 = -375.95538333 -376.289289976 -376.289289976 Force two-norm initial, final = 5.22083 1.58842e-11 Force max component initial, final = 4.68275 1.45152e-11 Final line search alpha, max atom move = 1 1.45152e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.021 | 1.021 | 1.021 | 0.0 | 88.00 Neigh | 0.036123 | 0.036123 | 0.036123 | 0.0 | 3.11 Comm | 0.022932 | 0.022932 | 0.022932 | 0.0 | 1.98 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.10 Other | | 0.07888 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17920 ave 17920 max 17920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17920 Ave neighs/atom = 154.483 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443737 -375.91267 -375.91267 1263.7 -121.21735 289.70395 3622.6133 -375.91267 0 1443800 -376.16831 -376.16831 -99.989934 -378.94024 125.78542 -46.814982 -376.16831 0 1443900 -376.19005 -376.19005 -17.168225 145.6107 -201.38433 4.2689539 -376.19005 0 1444000 -376.19572 -376.19572 20.429538 31.109314 15.901809 14.27749 -376.19572 0 1444100 -376.19593 -376.19593 6.7728286 4.1569666 10.737559 5.4239605 -376.19593 0 1444200 -376.19597 -376.19597 -0.045831407 -0.063168432 -0.06798072 -0.0063450691 -376.19597 0 1444300 -376.19597 -376.19597 -0.0014259653 0.00053467296 -0.0028557524 -0.0019568166 -376.19597 0 1444400 -376.19597 -376.19597 -0.00010543111 -0.00010391857 -6.5216491e-05 -0.00014715826 -376.19597 0 1444500 -376.19597 -376.19597 -2.3846204e-07 -9.0200275e-07 1.8976852e-06 -1.7110686e-06 -376.19597 0 1444600 -376.19597 -376.19597 2.031398e-10 -1.8599841e-09 -2.0457644e-09 4.5151679e-09 -376.19597 0 1444614 -376.19597 -376.19597 -8.8565953e-09 -1.2907277e-08 -1.1134699e-08 -2.5278099e-09 -376.19597 0 Loop time of 1.05625 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.912665999 -376.195969211 -376.195969211 Force two-norm initial, final = 5.06908 2.29096e-11 Force max component initial, final = 4.67949 1.68421e-11 Final line search alpha, max atom move = 1 1.68421e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9195 | 0.9195 | 0.9195 | 0.0 | 87.05 Neigh | 0.044138 | 0.044138 | 0.044138 | 0.0 | 4.18 Comm | 0.021111 | 0.021111 | 0.021111 | 0.0 | 2.00 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.10 Other | | 0.07028 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 83 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444614 -375.98648 -375.98648 457.84033 -722.16598 -164.39495 2260.0819 -375.98648 0 1444700 -376.10691 -376.10691 35.068101 32.708571 41.833214 30.662517 -376.10691 0 1444800 -376.10727 -376.10727 3.5558951 14.411211 0.93301598 -4.6765413 -376.10727 0 1444900 -376.10728 -376.10728 -0.44095909 -0.092261376 -1.0286925 -0.20192339 -376.10728 0 1445000 -376.10728 -376.10728 -0.017620599 -0.011314288 -0.026177326 -0.015370182 -376.10728 0 1445069 -376.10728 -376.10728 0.0001199073 0.0040677614 0.0043295274 -0.0080375669 -376.10728 0 Loop time of 0.53235 on 1 procs for 455 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 = -375.986483234 -376.107282351 -376.107282351 Force two-norm initial, final = 3.39407 1.31477e-05 Force max component initial, final = 2.93423 1.04193e-05 Final line search alpha, max atom move = 1 1.04193e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4855 | 0.4855 | 0.4855 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098336 | 0.0098336 | 0.0098336 | 0.0 | 1.85 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.10 Other | | 0.03641 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17598 ave 17598 max 17598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17598 Ave neighs/atom = 151.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445069 -375.89867 -375.89867 349.66337 -492.59711 -136.76769 1678.3549 -375.89867 0 1445100 -375.98235 -375.98235 -271.05048 -179.45989 -385.25115 -248.4404 -375.98235 0 1445200 -375.98481 -375.98481 -2.852307 -7.0340317 -4.9607747 3.4378853 -375.98481 0 1445300 -375.98487 -375.98487 -0.054099072 -0.15895512 0.36536118 -0.36870328 -375.98487 0 1445400 -375.98487 -375.98487 0.0021861531 0.0080730812 -0.0050050925 0.0034904705 -375.98487 0 1445500 -375.98487 -375.98487 0.00019761017 0.00018152978 0.00019448783 0.0002168129 -375.98487 0 1445600 -375.98487 -375.98487 4.5504218e-09 3.4167848e-08 -1.0936807e-07 8.8851488e-08 -375.98487 0 1445679 -375.98487 -375.98487 5.4863638e-09 6.6053639e-09 9.0264899e-09 8.2723747e-10 -375.98487 0 Loop time of 0.681892 on 1 procs for 610 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 = -375.898673011 -375.984874338 -375.984874338 Force two-norm initial, final = 2.5636 1.47263e-11 Force max component initial, final = 2.18025 1.17339e-11 Final line search alpha, max atom move = 1 1.17339e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61973 | 0.61973 | 0.61973 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012925 | 0.012925 | 0.012925 | 0.0 | 1.90 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.10 Other | | 0.04842 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17566 ave 17566 max 17566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17566 Ave neighs/atom = 151.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445679 -375.73286 -375.73286 257.84813 -161.78087 -84.583531 1019.9088 -375.73286 0 1445700 -375.78639 -375.78639 182.83226 -213.51451 107.06961 654.94167 -375.78639 0 1445800 -375.79326 -375.79326 -11.926458 -28.129904 -45.007511 37.35804 -375.79326 0 1445900 -375.79338 -375.79338 -0.7669993 -1.3654219 0.15600378 -1.0915798 -375.79338 0 1446000 -375.79339 -375.79339 -1.2444779 -1.4417384 -1.2612319 -1.0304635 -375.79339 0 1446100 -375.79339 -375.79339 0.0012239312 -0.057617655 0.012606046 0.048683403 -375.79339 0 1446185 -375.79339 -375.79339 -0.00010516515 -0.00043943394 5.1882707e-05 7.2055782e-05 -375.79339 0 Loop time of 0.586392 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.732861592 -375.793388153 -375.793388153 Force two-norm initial, final = 1.61477 6.83407e-07 Force max component initial, final = 1.32555 5.71027e-07 Final line search alpha, max atom move = 1 5.71027e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53167 | 0.53167 | 0.53167 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013906 | 0.013906 | 0.013906 | 0.0 | 2.37 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.10 Other | | 0.04014 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446185 -375.68098 -375.68098 635.4338 557.11504 522.19345 826.99293 -375.68098 0 1446200 -375.70741 -375.70741 70.929378 42.809089 176.19554 -6.2164898 -375.70741 0 1446300 -375.71549 -375.71549 -9.3675747 40.501419 -32.967563 -35.636581 -375.71549 0 1446400 -375.71571 -375.71571 -0.71342613 -1.0172025 -1.235236 0.11216007 -375.71571 0 1446500 -375.71573 -375.71573 0.072917316 -0.68801432 0.77207902 0.13468725 -375.71573 0 1446600 -375.71573 -375.71573 -0.15967615 -0.149011 -0.16493094 -0.16508652 -375.71573 0 1446700 -375.71573 -375.71573 -0.00035550508 0.008168307 -0.0060300309 -0.0032047913 -375.71573 0 1446800 -375.71573 -375.71573 -0.0058685702 -0.007602252 -0.006979703 -0.0030237556 -375.71573 0 1446866 -375.71573 -375.71573 -0.00023986851 -0.00045947098 -0.0015274508 0.0012673162 -375.71573 0 Loop time of 0.767415 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.680977429 -375.715733996 -375.715733996 Force two-norm initial, final = 1.62901 2.71997e-06 Force max component initial, final = 1.0753 1.9884e-06 Final line search alpha, max atom move = 1 1.9884e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6998 | 0.6998 | 0.6998 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014234 | 0.014234 | 0.014234 | 0.0 | 1.85 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.10 Other | | 0.05244 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17584 ave 17584 max 17584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17584 Ave neighs/atom = 151.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446866 -375.37243 -375.37243 289.11828 637.58125 50.295662 179.47794 -375.37243 0 1446900 -375.47849 -375.47849 -34.125487 -62.388405 -43.646126 3.6580716 -375.47849 0 1447000 -375.48251 -375.48251 6.8858843 5.8940786 8.9523956 5.8111787 -375.48251 0 1447100 -375.48258 -375.48258 0.27224264 0.59630093 -0.024791539 0.24521853 -375.48258 0 1447200 -375.48258 -375.48258 -0.0010076247 -0.020675533 -0.083700836 0.1013535 -375.48258 0 1447300 -375.48258 -375.48258 0.00025329986 0.00015395954 0.00016788905 0.000438051 -375.48258 0 1447322 -375.48258 -375.48258 0.00045760018 0.00099104256 0.0021464749 -0.0017647169 -375.48258 0 Loop time of 0.519527 on 1 procs for 456 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 = -375.372431806 -375.482577157 -375.482577157 Force two-norm initial, final = 1.20305 3.86433e-06 Force max component initial, final = 0.830322 2.79469e-06 Final line search alpha, max atom move = 1 2.79469e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47308 | 0.47308 | 0.47308 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009676 | 0.009676 | 0.009676 | 0.0 | 1.86 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.11 Other | | 0.03612 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17570 ave 17570 max 17570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17570 Ave neighs/atom = 151.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447322 -375.18985 -375.18985 420.19861 1161.8339 240.31524 -141.55331 -375.18985 0 1447400 -375.35952 -375.35952 -12.28148 2.1568932 -26.414007 -12.587325 -375.35952 0 1447500 -375.36011 -375.36011 1.3907981 16.214891 -19.378448 7.3359511 -375.36011 0 1447600 -375.36011 -375.36011 1.2197483 -0.76779012 1.5414756 2.8855593 -375.36011 0 1447700 -375.36011 -375.36011 0.0062117277 -0.11507019 -0.047635848 0.18134122 -375.36011 0 1447800 -375.36011 -375.36011 -0.0014062989 -0.00020854054 -0.0029184382 -0.001091918 -375.36011 0 1447815 -375.36011 -375.36011 0.0042200443 0.00073613045 0.0017314744 0.010192528 -375.36011 0 Loop time of 0.55608 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.189851692 -375.3601149 -375.3601149 Force two-norm initial, final = 1.88183 1.36236e-05 Force max component initial, final = 1.51275 1.32858e-05 Final line search alpha, max atom move = 1 1.32858e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50726 | 0.50726 | 0.50726 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010533 | 0.010533 | 0.010533 | 0.0 | 1.89 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.10 Other | | 0.03753 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17576 ave 17576 max 17576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17576 Ave neighs/atom = 151.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447815 -375.19385 -375.19385 -152.92291 636.84342 44.515351 -1140.1275 -375.19385 0 1447900 -375.31899 -375.31899 -3.5105226 4.5289455 -5.7512608 -9.3092524 -375.31899 0 1448000 -375.31918 -375.31918 -1.302353 -1.4319194 -0.63590044 -1.8392393 -375.31918 0 1448100 -375.31919 -375.31919 0.033144017 0.79389772 -0.71486844 0.020402764 -375.31919 0 1448200 -375.31919 -375.31919 -0.035426167 -0.056632776 -0.0028099006 -0.046835824 -375.31919 0 1448300 -375.31919 -375.31919 -5.0164258e-05 -0.0025659658 -0.00035318758 0.0027686606 -375.31919 0 1448400 -375.31919 -375.31919 3.4639588e-06 1.1407217e-06 2.4562263e-06 6.7949283e-06 -375.31919 0 1448500 -375.31919 -375.31919 1.386777e-07 1.5044181e-07 1.5633643e-07 1.0925488e-07 -375.31919 0 1448600 -375.31919 -375.31919 -2.3715457e-09 1.6229331e-09 -5.733643e-09 -3.0039273e-09 -375.31919 0 1448658 -375.31919 -375.31919 -4.8279853e-09 -1.2986069e-08 -1.744799e-09 2.4691217e-10 -375.31919 0 Loop time of 0.979945 on 1 procs for 843 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 = -375.193849591 -375.319190771 -375.319190771 Force two-norm initial, final = 2.06874 1.89176e-11 Force max component initial, final = 1.48476 1.68787e-11 Final line search alpha, max atom move = 1 1.68787e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89478 | 0.89478 | 0.89478 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017997 | 0.017997 | 0.017997 | 0.0 | 1.84 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.10 Other | | 0.06602 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17598 ave 17598 max 17598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17598 Ave neighs/atom = 151.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448658 -375.24345 -375.24345 -41.370511 1134.8081 237.91082 -1496.8304 -375.24345 0 1448700 -375.3837 -375.3837 26.456509 221.11812 -99.821497 -41.927101 -375.3837 0 1448800 -375.39354 -375.39354 48.419522 43.82654 123.98393 -22.551901 -375.39354 0 1448900 -375.39382 -375.39382 2.7441186 5.7091354 13.643471 -11.120251 -375.39382 0 1449000 -375.39385 -375.39385 1.4860674 3.8469611 1.572366 -0.96112476 -375.39385 0 1449100 -375.39385 -375.39385 -0.33873887 -0.14673131 -0.79822239 -0.071262901 -375.39385 0 1449200 -375.39385 -375.39385 -0.028784646 -0.058938899 0.0042101588 -0.031625199 -375.39385 0 1449300 -375.39385 -375.39385 -0.041366278 -0.032010931 -0.048912681 -0.043175222 -375.39385 0 1449400 -375.39385 -375.39385 -0.0034324372 -0.002674141 -0.0019937716 -0.005629399 -375.39385 0 1449497 -375.39385 -375.39385 -7.5917969e-09 1.9769842e-08 -1.1957149e-07 7.7026259e-08 -375.39385 0 Loop time of 0.983557 on 1 procs for 839 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 = -375.243453386 -375.393854274 -375.393854274 Force two-norm initial, final = 2.82417 4.79822e-10 Force max component initial, final = 1.94643 1.90305e-10 Final line search alpha, max atom move = 1 1.90305e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87292 | 0.87292 | 0.87292 | 0.0 | 88.75 Neigh | 0.023989 | 0.023989 | 0.023989 | 0.0 | 2.44 Comm | 0.019292 | 0.019292 | 0.019292 | 0.0 | 1.96 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.10 Other | | 0.06626 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17824 ave 17824 max 17824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17824 Ave neighs/atom = 153.655 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449497 -375.39577 -375.39577 -520.63532 556.63105 213.90308 -2332.4401 -375.39577 0 1449500 -375.42115 -375.42115 163.10008 -1934.1148 939.81306 1483.6019 -375.42115 0 1449600 -375.54862 -375.54862 31.941577 128.51816 19.674798 -52.368226 -375.54862 0 1449700 -375.54885 -375.54885 -0.67875978 4.106457 -4.5201826 -1.6225538 -375.54885 0 1449800 -375.54886 -375.54886 -1.2880132 -1.8889363 -1.3380557 -0.63704755 -375.54886 0 1449900 -375.54886 -375.54886 -0.0074678956 -0.24162201 -0.089172094 0.30839042 -375.54886 0 1449992 -375.54886 -375.54886 -0.0047319693 -0.0041961463 -0.0042224793 -0.0057772822 -375.54886 0 Loop time of 0.586974 on 1 procs for 495 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.395770721 -375.548863098 -375.548863098 Force two-norm initial, final = 3.47601 1.2213e-05 Force max component initial, final = 3.02566 7.51227e-06 Final line search alpha, max atom move = 1 7.51227e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51695 | 0.51695 | 0.51695 | 0.0 | 88.07 Neigh | 0.018655 | 0.018655 | 0.018655 | 0.0 | 3.18 Comm | 0.011417 | 0.011417 | 0.011417 | 0.0 | 1.95 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.09 Other | | 0.03929 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17568 ave 17568 max 17568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17568 Ave neighs/atom = 151.448 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449992 -375.51898 -375.51898 -313.9312 741.71465 146.26633 -1829.7746 -375.51898 0 1450000 -375.65782 -375.65782 -203.08767 372.66903 325.62637 -1307.5584 -375.65782 0 1450100 -375.70894 -375.70894 -47.897241 3.1260759 -4.3366162 -142.48118 -375.70894 0 1450200 -375.71017 -375.71017 -1.9396241 -6.7753127 -0.55573186 1.5121723 -375.71017 0 1450300 -375.71022 -375.71022 0.37024637 1.1176411 -1.9151154 1.9082134 -375.71022 0 1450400 -375.71023 -375.71023 0.12091051 0.38461566 0.1998247 -0.22170883 -375.71023 0 1450500 -375.71023 -375.71023 0.0003553961 0.012011359 -0.017620121 0.0066749505 -375.71023 0 1450562 -375.71023 -375.71023 1.7885312e-06 5.6783539e-05 -0.00014748653 9.606858e-05 -375.71023 0 Loop time of 0.653066 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.518980251 -375.710225944 -375.710225944 Force two-norm initial, final = 3.05434 4.04773e-07 Force max component initial, final = 2.36745 1.90366e-07 Final line search alpha, max atom move = 1 1.90366e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59332 | 0.59332 | 0.59332 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012008 | 0.012008 | 0.012008 | 0.0 | 1.84 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.10 Other | | 0.04697 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17660 ave 17660 max 17660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17660 Ave neighs/atom = 152.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450562 -375.6744 -375.6744 -27.876378 870.35882 31.554829 -985.54279 -375.6744 0 1450600 -375.88158 -375.88158 -57.39528 -213.90364 58.877127 -17.159326 -375.88158 0 1450700 -375.88628 -375.88628 7.783218 -14.889269 15.970146 22.268777 -375.88628 0 1450800 -375.8865 -375.8865 -13.334395 -7.1906002 -11.403214 -21.409371 -375.8865 0 1450900 -375.88651 -375.88651 0.37959985 0.37939671 0.91402631 -0.15462348 -375.88651 0 1451000 -375.88651 -375.88651 0.3084622 0.36013902 0.36284942 0.20239816 -375.88651 0 1451100 -375.88651 -375.88651 0.035555744 0.074974229 0.0056140011 0.026079001 -375.88651 0 1451200 -375.88651 -375.88651 0.00054623868 -0.00038032892 0.00175807 0.00026097494 -375.88651 0 1451277 -375.88651 -375.88651 -4.6573712e-07 -0.00085858979 -0.000350784 0.0012079766 -375.88651 0 Loop time of 0.813746 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.674402163 -375.886514878 -375.886514878 Force two-norm initial, final = 2.45351 2.03095e-06 Force max component initial, final = 1.27337 1.56144e-06 Final line search alpha, max atom move = 1 1.56144e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74126 | 0.74126 | 0.74126 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015307 | 0.015307 | 0.015307 | 0.0 | 1.88 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.10 Other | | 0.05625 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17702 ave 17702 max 17702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17702 Ave neighs/atom = 152.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451277 -375.8276 -375.8276 -30.453369 625.26862 -215.61421 -501.01451 -375.8276 0 1451300 -376.04147 -376.04147 174.09799 666.3431 -139.16944 -4.8796741 -376.04147 0 1451400 -376.06187 -376.06187 -174.30573 -124.80972 -303.51598 -94.591488 -376.06187 0 1451500 -376.06289 -376.06289 -4.4640872 8.5818677 7.2261839 -29.200313 -376.06289 0 1451600 -376.06292 -376.06292 -1.5498191 -2.8035814 -1.322435 -0.52344092 -376.06292 0 1451700 -376.06292 -376.06292 -0.032054592 -0.074811468 -0.069778825 0.048426516 -376.06292 0 1451800 -376.06292 -376.06292 -0.0011559542 -0.0018052682 0.00073972868 -0.0024023232 -376.06292 0 1451900 -376.06292 -376.06292 -0.00019925633 0.00021682239 -0.0011406731 0.00032608171 -376.06292 0 1451983 -376.06292 -376.06292 -3.7200503e-05 -3.4385897e-05 -4.0441484e-05 -3.6774128e-05 -376.06292 0 Loop time of 0.805721 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.827597178 -376.062920171 -376.062920171 Force two-norm initial, final = 2.10347 8.74032e-08 Force max component initial, final = 0.80752 5.22365e-08 Final line search alpha, max atom move = 1 5.22365e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73077 | 0.73077 | 0.73077 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014716 | 0.014716 | 0.014716 | 0.0 | 1.83 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.10 Other | | 0.05926 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451983 -376.03329 -376.03329 14.943618 -220.1846 -190.03937 455.05482 -376.03329 0 1452000 -376.23433 -376.23433 10.613575 -239.73131 -376.29259 647.86463 -376.23433 0 1452100 -376.24766 -376.24766 -48.75447 21.138985 -114.42818 -52.974213 -376.24766 0 1452200 -376.24824 -376.24824 -1.0421341 -4.3393364 3.5812861 -2.3683521 -376.24824 0 1452300 -376.24829 -376.24829 -7.6827439 -1.6518837 -12.661952 -8.7343956 -376.24829 0 1452400 -376.24831 -376.24831 -0.22987843 -0.14414568 -0.30105726 -0.24443236 -376.24831 0 1452500 -376.24831 -376.24831 -0.00067891924 -0.024306061 0.026048982 -0.0037796782 -376.24831 0 1452600 -376.24831 -376.24831 2.7449882e-05 1.5961996e-05 -9.8411202e-05 0.00016479885 -376.24831 0 1452700 -376.24831 -376.24831 1.3440562e-05 1.0692583e-05 1.6503004e-05 1.3126098e-05 -376.24831 0 1452800 -376.24831 -376.24831 1.0581853e-08 1.7468745e-08 2.5026492e-08 -1.0749679e-08 -376.24831 0 1452821 -376.24831 -376.24831 -7.3791279e-10 3.4849083e-09 -4.3691051e-09 -1.3295416e-09 -376.24831 0 Loop time of 0.960866 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.033285512 -376.24830715 -376.24830715 Force two-norm initial, final = 1.89776 9.03826e-12 Force max component initial, final = 0.587575 5.64365e-12 Final line search alpha, max atom move = 1 5.64365e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87544 | 0.87544 | 0.87544 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017765 | 0.017765 | 0.017765 | 0.0 | 1.85 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.11 Other | | 0.06643 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452821 -376.2026 -376.2026 -29.391638 -851.83753 -182.27393 945.93655 -376.2026 0 1452900 -376.40617 -376.40617 -69.609315 -126.68438 -57.667263 -24.4763 -376.40617 0 1453000 -376.40922 -376.40922 -39.702432 -5.4833059 -106.44849 -7.1755016 -376.40922 0 1453100 -376.40967 -376.40967 15.056729 1.7246189 27.993002 15.452567 -376.40967 0 1453200 -376.40971 -376.40971 -0.13901804 0.074719376 -0.97497072 0.48319721 -376.40971 0 1453300 -376.40971 -376.40971 0.25070115 0.17270768 0.28875008 0.29064569 -376.40971 0 1453400 -376.40971 -376.40971 -0.00047118244 -0.0010585668 0.0024132865 -0.0027682669 -376.40971 0 1453500 -376.40971 -376.40971 -4.0585791e-05 9.6435513e-06 7.745452e-05 -0.00020885545 -376.40971 0 1453600 -376.40971 -376.40971 -7.0931824e-09 2.0412395e-08 -3.2700469e-09 -3.8421895e-08 -376.40971 0 1453700 -376.40971 -376.40971 6.698452e-09 4.5310499e-09 7.2974963e-09 8.2668099e-09 -376.40971 0 1453717 -376.40971 -376.40971 -6.6475684e-10 -3.4709088e-10 -5.2352221e-10 -1.1236574e-09 -376.40971 0 Loop time of 1.06096 on 1 procs for 896 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 = -376.202604595 -376.409710948 -376.409710948 Force two-norm initial, final = 2.31069 2.46859e-12 Force max component initial, final = 1.22118 1.44607e-12 Final line search alpha, max atom move = 1 1.44607e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93457 | 0.93457 | 0.93457 | 0.0 | 88.09 Neigh | 0.030381 | 0.030381 | 0.030381 | 0.0 | 2.86 Comm | 0.020869 | 0.020869 | 0.020869 | 0.0 | 1.97 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.10 Other | | 0.07387 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 59 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453717 -376.35449 -376.35449 188.1938 -728.84854 -76.960277 1370.3902 -376.35449 0 1453800 -376.50828 -376.50828 0.098104686 18.132293 5.0693087 -22.907288 -376.50828 0 1453900 -376.50874 -376.50874 8.4786529 10.90857 9.4318015 5.0955874 -376.50874 0 1454000 -376.50877 -376.50877 -0.21892016 -0.17291266 -0.093119566 -0.39072825 -376.50877 0 1454100 -376.50877 -376.50877 -0.027863336 -0.038159426 -0.023072627 -0.022357955 -376.50877 0 1454127 -376.50877 -376.50877 0.0011443549 0.0045451076 -0.0084762498 0.0073642071 -376.50877 0 Loop time of 0.468526 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.354490547 -376.508768126 -376.508768126 Force two-norm initial, final = 2.40761 1.58153e-05 Force max component initial, final = 1.76941 1.09532e-05 Final line search alpha, max atom move = 1 1.09532e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42686 | 0.42686 | 0.42686 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086884 | 0.0086884 | 0.0086884 | 0.0 | 1.85 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.12 Other | | 0.03235 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454127 -376.39929 -376.39929 122.66888 -1277.6402 -101.33933 1746.9861 -376.39929 0 1454200 -376.51983 -376.51983 -36.229735 -26.521775 -129.36196 47.194534 -376.51983 0 1454300 -376.52081 -376.52081 -9.1422613 -24.322647 4.375695 -7.4798323 -376.52081 0 1454400 -376.52082 -376.52082 -0.0042394097 -0.85446327 -0.30415677 1.1459018 -376.52082 0 1454500 -376.52082 -376.52082 0.0015516301 -0.03278381 0.03304584 0.0043928606 -376.52082 0 1454600 -376.52082 -376.52082 0.0016925771 0.0067445432 0.0068533428 -0.0085201547 -376.52082 0 1454700 -376.52082 -376.52082 -3.2480087e-06 -0.00026106196 0.00019991422 5.1403712e-05 -376.52082 0 1454740 -376.52082 -376.52082 6.66994e-06 -5.0090156e-05 1.1120498e-05 5.8979478e-05 -376.52082 0 Loop time of 0.711779 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.39929179 -376.520821634 -376.520821634 Force two-norm initial, final = 2.98395 1.19531e-07 Force max component initial, final = 2.25633 7.59461e-08 Final line search alpha, max atom move = 1 7.59461e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64829 | 0.64829 | 0.64829 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013281 | 0.013281 | 0.013281 | 0.0 | 1.87 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.10 Other | | 0.04939 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454740 -376.4635 -376.4635 243.67641 -914.50979 64.777745 1580.7613 -376.4635 0 1454800 -376.55018 -376.55018 -15.197204 7.6718584 -25.1905 -28.07297 -376.55018 0 1454900 -376.5536 -376.5536 1.6379992 14.895238 1.9149505 -11.896191 -376.5536 0 1455000 -376.55369 -376.55369 10.529538 13.125935 7.9193586 10.54332 -376.55369 0 1455100 -376.5537 -376.5537 -0.0021985294 0.041592137 -0.015808322 -0.032379403 -376.5537 0 1455200 -376.5537 -376.5537 -0.0009189858 -0.0012686321 -0.0029566096 0.0014682843 -376.5537 0 1455300 -376.5537 -376.5537 -8.4398686e-06 -1.1794889e-05 -7.4761848e-06 -6.0485314e-06 -376.5537 0 1455400 -376.5537 -376.5537 -2.6476841e-07 8.5699255e-07 5.7251078e-07 -2.2238086e-06 -376.5537 0 1455500 -376.5537 -376.5537 -1.3632847e-08 -1.4886493e-08 -9.045543e-09 -1.6966504e-08 -376.5537 0 1455520 -376.5537 -376.5537 -9.3286304e-09 -1.7561388e-08 1.6083347e-09 -1.2032838e-08 -376.5537 0 Loop time of 0.909053 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.463498592 -376.553698262 -376.553698262 Force two-norm initial, final = 2.49524 2.85644e-11 Force max component initial, final = 2.04095 2.26935e-11 Final line search alpha, max atom move = 1 2.26935e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82842 | 0.82842 | 0.82842 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017178 | 0.017178 | 0.017178 | 0.0 | 1.89 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.12 Other | | 0.06222 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455520 -376.53946 -376.53946 -53.278149 -851.59697 5.0018952 686.76063 -376.53946 0 1455600 -376.58803 -376.58803 -5.6364446 -4.3776695 -3.7355658 -8.7960984 -376.58803 0 1455700 -376.58834 -376.58834 1.0247855 2.7815772 -1.6371533 1.9299326 -376.58834 0 1455800 -376.58835 -376.58835 0.7815354 -0.46808745 2.6845705 0.1281232 -376.58835 0 1455900 -376.58835 -376.58835 0.047487494 1.178785 -1.0405974 0.0042748929 -376.58835 0 1456000 -376.58835 -376.58835 -0.030972542 -0.093635884 0.076960991 -0.076242731 -376.58835 0 1456100 -376.58835 -376.58835 -0.019463223 -0.038395448 -0.036539222 0.016545001 -376.58835 0 1456200 -376.58835 -376.58835 -0.0021302445 -0.0055139406 -0.00958135 0.0087045571 -376.58835 0 1456300 -376.58835 -376.58835 -2.0088348e-06 -5.9557003e-06 2.8159235e-05 -2.8230039e-05 -376.58835 0 1456400 -376.58835 -376.58835 1.2210165e-09 -5.4174805e-09 1.2187918e-08 -3.107388e-09 -376.58835 0 1456500 -376.58835 -376.58835 4.2446275e-09 1.7408123e-08 -1.7529688e-08 1.2855448e-08 -376.58835 0 1456510 -376.58835 -376.58835 2.5382011e-08 2.1626349e-08 1.7074417e-08 3.7445265e-08 -376.58835 0 Loop time of 1.13777 on 1 procs for 990 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 = -376.539455701 -376.588351514 -376.588351514 Force two-norm initial, final = 1.62045 6.04495e-11 Force max component initial, final = 1.09849 4.82008e-11 Final line search alpha, max atom move = 1 4.82008e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021533 | 0.021533 | 0.021533 | 0.0 | 1.89 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.11 Other | | 0.07873 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456510 -376.61786 -376.61786 22.096572 -246.65774 -0.92786381 313.87532 -376.61786 0 1456600 -376.65144 -376.65144 0.77551786 21.522434 -5.0943646 -14.101516 -376.65144 0 1456700 -376.65171 -376.65171 -1.3316793 -0.59127386 -0.40378247 -2.9999816 -376.65171 0 1456800 -376.65172 -376.65172 -1.6972711 -1.9317797 -1.1670867 -1.9929469 -376.65172 0 1456900 -376.65172 -376.65172 -0.083461419 -0.027360886 -0.16035612 -0.062667245 -376.65172 0 1457000 -376.65172 -376.65172 0.0079093266 0.0050499599 0.017142348 0.0015356717 -376.65172 0 1457077 -376.65172 -376.65172 0.00099498133 0.0006304153 0.0012217463 0.0011327824 -376.65172 0 Loop time of 0.65382 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.617856242 -376.651716624 -376.651716624 Force two-norm initial, final = 0.950838 2.3046e-06 Force max component initial, final = 0.404522 1.57415e-06 Final line search alpha, max atom move = 1 1.57415e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59432 | 0.59432 | 0.59432 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012325 | 0.012325 | 0.012325 | 0.0 | 1.89 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.10 Other | | 0.04641 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457077 -376.71006 -376.71006 347.39729 1154.6616 197.15442 -309.62419 -376.71006 0 1457100 -376.74259 -376.74259 -46.484717 -27.089943 -74.957422 -37.406785 -376.74259 0 1457200 -376.74433 -376.74433 2.3169938 0.77101308 4.0794302 2.100538 -376.74433 0 1457300 -376.74434 -376.74434 -0.34658814 -0.83929422 -1.1546667 0.95419649 -376.74434 0 1457400 -376.74434 -376.74434 -0.070011456 0.18615416 -0.4352749 0.03908637 -376.74434 0 1457500 -376.74434 -376.74434 -0.0070428433 -0.0046819147 -0.010127828 -0.0063187867 -376.74434 0 1457515 -376.74434 -376.74434 0.00084644962 -0.0074075833 0.0049527812 0.004994151 -376.74434 0 Loop time of 0.507453 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.710055344 -376.744340974 -376.744340974 Force two-norm initial, final = 1.74098 1.69941e-05 Force max component initial, final = 1.48774 9.52641e-06 Final line search alpha, max atom move = 1 9.52641e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46242 | 0.46242 | 0.46242 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096433 | 0.0096433 | 0.0096433 | 0.0 | 1.90 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.10 Other | | 0.03477 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457515 -376.74526 -376.74526 -261.23626 685.09125 -168.91853 -1299.8815 -376.74526 0 1457600 -376.79608 -376.79608 -2.4281261 -5.7734843 -1.2139452 -0.29694892 -376.79608 0 1457700 -376.79618 -376.79618 -2.3582772 -0.77105593 -2.7854764 -3.5182993 -376.79618 0 1457800 -376.79618 -376.79618 0.27503716 0.10781563 0.64281749 0.074478369 -376.79618 0 1457900 -376.79618 -376.79618 0.020020713 0.14828081 -0.036017837 -0.052200831 -376.79618 0 1457948 -376.79618 -376.79618 0.00088219073 0.0002326432 0.0054064326 -0.0029925036 -376.79618 0 Loop time of 0.505854 on 1 procs for 433 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 = -376.745261278 -376.796180008 -376.796180008 Force two-norm initial, final = 2.04799 1.01099e-05 Force max component initial, final = 1.6758 6.96602e-06 Final line search alpha, max atom move = 1 6.96602e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46142 | 0.46142 | 0.46142 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009506 | 0.009506 | 0.009506 | 0.0 | 1.88 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.10 Other | | 0.03436 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457948 -376.65082 -376.65082 489.8111 2185.901 287.88063 -1004.3484 -376.65082 0 1458000 -376.78907 -376.78907 -180.53767 28.470822 -206.37396 -363.70987 -376.78907 0 1458100 -376.80526 -376.80526 -41.848091 -52.516994 -131.93386 58.906576 -376.80526 0 1458200 -376.80842 -376.80842 -19.867043 1.4855585 -38.322928 -22.76376 -376.80842 0 1458300 -376.80846 -376.80846 -1.3158473 -2.0616091 0.40079457 -2.2867274 -376.80846 0 1458400 -376.80847 -376.80847 -0.024935104 -0.41023829 0.010483697 0.32494929 -376.80847 0 1458500 -376.80847 -376.80847 0.0011802491 -0.0015584386 0.0075230142 -0.0024238285 -376.80847 0 1458600 -376.80847 -376.80847 0.0036425627 0.0026534021 0.0020190305 0.0062552554 -376.80847 0 1458700 -376.80847 -376.80847 2.0500047e-07 1.4518421e-06 -2.0096951e-06 1.1728544e-06 -376.80847 0 1458800 -376.80847 -376.80847 2.131774e-07 3.5004005e-07 -3.3486233e-08 3.2297837e-07 -376.80847 0 1458827 -376.80847 -376.80847 2.5769878e-08 2.4740248e-08 2.5836845e-08 2.6732541e-08 -376.80847 0 Loop time of 1.05136 on 1 procs for 879 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 = -376.650821885 -376.808466847 -376.808466847 Force two-norm initial, final = 3.24367 5.86129e-11 Force max component initial, final = 2.81586 3.47176e-11 Final line search alpha, max atom move = 1 3.47176e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92776 | 0.92776 | 0.92776 | 0.0 | 88.24 Neigh | 0.02856 | 0.02856 | 0.02856 | 0.0 | 2.72 Comm | 0.020658 | 0.020658 | 0.020658 | 0.0 | 1.96 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.10 Other | | 0.07318 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17818 ave 17818 max 17818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17818 Ave neighs/atom = 153.603 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458827 -376.51979 -376.51979 909.66295 2915.2753 408.48182 -594.76828 -376.51979 0 1458900 -376.75133 -376.75133 77.010104 13.583042 307.01349 -89.566217 -376.75133 0 1459000 -376.76125 -376.76125 9.8548866 15.256366 17.558073 -3.2497799 -376.76125 0 1459100 -376.76142 -376.76142 0.32100341 3.4078619 0.27163453 -2.7164862 -376.76142 0 1459200 -376.76143 -376.76143 0.0062642281 -0.56172526 0.19165491 0.38886304 -376.76143 0 1459300 -376.76143 -376.76143 -0.05552862 -0.031422371 -0.10218658 -0.032976912 -376.76143 0 1459400 -376.76143 -376.76143 -0.0056948528 0.00021799912 -0.010293047 -0.0070095104 -376.76143 0 1459500 -376.76143 -376.76143 -1.3142221e-05 0.00042933857 6.7941043e-05 -0.00053670627 -376.76143 0 1459509 -376.76143 -376.76143 -5.1590801e-06 -2.8825371e-06 0.0002052872 -0.0002178819 -376.76143 0 Loop time of 0.835502 on 1 procs for 682 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 = -376.519789859 -376.761432283 -376.761432283 Force two-norm initial, final = 4.05109 4.92016e-07 Force max component initial, final = 3.74892 2.82228e-07 Final line search alpha, max atom move = 1 2.82228e-07 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73186 | 0.73186 | 0.73186 | 0.0 | 87.59 Neigh | 0.032193 | 0.032193 | 0.032193 | 0.0 | 3.85 Comm | 0.01591 | 0.01591 | 0.01591 | 0.0 | 1.90 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.10 Other | | 0.05458 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 154.431 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459509 -376.28812 -376.28812 1258.772 2840.1585 498.37872 437.7788 -376.28812 0 1459600 -376.62786 -376.62786 69.494899 267.92751 -102.01512 42.572308 -376.62786 0 1459700 -376.69283 -376.69283 -28.276066 -56.80001 -17.888854 -10.139334 -376.69283 0 1459800 -376.69318 -376.69318 -7.6530684 -11.967062 -5.4133482 -5.5787953 -376.69318 0 1459900 -376.69322 -376.69322 8.732106 8.7400646 7.6086561 9.8475973 -376.69322 0 1460000 -376.69323 -376.69323 0.038449989 0.068339918 0.095576502 -0.048566454 -376.69323 0 1460100 -376.69323 -376.69323 -0.00086996738 -0.0022712588 0.0010816812 -0.0014203245 -376.69323 0 1460139 -376.69323 -376.69323 0.0021474777 0.0025217926 0.0031165922 0.00080404829 -376.69323 0 Loop time of 0.7793 on 1 procs for 630 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 = -376.28811657 -376.693226536 -376.693226536 Force two-norm initial, final = 4.10008 5.29812e-06 Force max component initial, final = 3.64849 4.01526e-06 Final line search alpha, max atom move = 1 4.01526e-06 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67781 | 0.67781 | 0.67781 | 0.0 | 86.98 Neigh | 0.035128 | 0.035128 | 0.035128 | 0.0 | 4.51 Comm | 0.015353 | 0.015353 | 0.015353 | 0.0 | 1.97 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.10 Other | | 0.05014 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 155.328 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460139 -376.08548 -376.08548 1782.1872 1926.451 770.37705 2649.7334 -376.08548 0 1460200 -376.44068 -376.44068 195.31821 60.870533 169.05506 356.02902 -376.44068 0 1460300 -376.45535 -376.45535 96.115386 101.60413 100.59158 86.15045 -376.45535 0 1460400 -376.4564 -376.4564 4.9524424 -3.8503982 10.045438 8.6622874 -376.4564 0 1460500 -376.45659 -376.45659 1.0168929 0.35705481 2.4037845 0.28983944 -376.45659 0 1460600 -376.4566 -376.4566 0.59310295 -0.72122421 1.2145436 1.2859894 -376.4566 0 1460700 -376.4566 -376.4566 -0.0013368243 0.033248581 -0.062312186 0.025053133 -376.4566 0 1460800 -376.4566 -376.4566 -0.0014210485 -0.0014827029 -0.0015493946 -0.0012310479 -376.4566 0 1460809 -376.4566 -376.4566 2.1571504e-05 -0.00012308825 0.00071210596 -0.00052430319 -376.4566 0 Loop time of 0.826419 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.085479669 -376.456597729 -376.456597729 Force two-norm initial, final = 4.74938 1.63246e-06 Force max component initial, final = 3.40875 9.18618e-07 Final line search alpha, max atom move = 1 9.18618e-07 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71443 | 0.71443 | 0.71443 | 0.0 | 86.45 Neigh | 0.034429 | 0.034429 | 0.034429 | 0.0 | 4.17 Comm | 0.021442 | 0.021442 | 0.021442 | 0.0 | 2.59 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.10 Other | | 0.05519 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17634 ave 17634 max 17634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17634 Ave neighs/atom = 152.017 Neighbor list builds = 65 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460809 -375.86936 -375.86936 1436.4653 362.35275 550.64158 3396.4015 -375.86936 0 1460900 -376.24901 -376.24901 -169.26525 191.28081 -484.72389 -214.35266 -376.24901 0 1461000 -376.26669 -376.26669 16.931493 67.096086 19.804554 -36.10616 -376.26669 0 1461100 -376.26891 -376.26891 -14.427891 -28.440658 -3.8971692 -10.945846 -376.26891 0 1461200 -376.26918 -376.26918 22.592271 34.205856 18.065521 15.505437 -376.26918 0 1461300 -376.26941 -376.26941 -9.1169135 1.3479253 -22.417758 -6.2809075 -376.26941 0 1461400 -376.26946 -376.26946 5.2496475 5.1174698 6.6902339 3.9412387 -376.26946 0 1461500 -376.26946 -376.26946 -0.46461193 -0.99095733 -0.47590523 0.073026779 -376.26946 0 1461600 -376.27362 -376.27362 16.684327 35.512513 55.691993 -41.151524 -376.27362 0 1461700 -376.27431 -376.27431 -13.232778 -31.279044 -24.649789 16.230499 -376.27431 0 1461800 -376.27438 -376.27438 -2.2599696 0.97208744 -6.1492466 -1.6027496 -376.27438 0 1461900 -376.27439 -376.27439 -0.033363026 0.7253721 -1.5985102 0.77304905 -376.27439 0 1462000 -376.27439 -376.27439 -0.50375446 -0.15439558 -0.33803255 -1.0188353 -376.27439 0 1462100 -376.27439 -376.27439 -0.17708224 -0.29100342 -0.0033929552 -0.23685035 -376.27439 0 1462200 -376.27439 -376.27439 -0.032423661 -0.042327731 -0.033081269 -0.021861982 -376.27439 0 1462300 -376.27439 -376.27439 -0.00053881249 -0.00091364525 0.00029487064 -0.00099766285 -376.27439 0 1462319 -376.27439 -376.27439 2.8052799e-06 1.5253961e-06 -4.4054601e-06 1.1295904e-05 -376.27439 0 Loop time of 1.79889 on 1 procs for 1510 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 = -375.869358733 -376.274393454 -376.274393454 Force two-norm initial, final = 4.89588 9.95233e-08 Force max component initial, final = 4.38032 2.76485e-08 Final line search alpha, max atom move = 1 2.76485e-08 Iterations, force evaluations = 1510 3028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5934 | 1.5934 | 1.5934 | 0.0 | 88.58 Neigh | 0.041746 | 0.041746 | 0.041746 | 0.0 | 2.32 Comm | 0.035507 | 0.035507 | 0.035507 | 0.0 | 1.97 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.02 Modify | 0.0018079 | 0.0018079 | 0.0018079 | 0.0 | 0.10 Other | | 0.1261 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17464 ave 17464 max 17464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17464 Ave neighs/atom = 150.552 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462319 -375.95349 -375.95349 1030.9201 -282.00129 223.8504 3150.9113 -375.95349 0 1462400 -376.1618 -376.1618 7.7395279 22.373913 17.339285 -16.494614 -376.1618 0 1462500 -376.16439 -376.16439 13.633817 13.918466 -9.5924984 36.575484 -376.16439 0 1462600 -376.16457 -376.16457 -0.79573738 3.0111437 -4.3859944 -1.0123614 -376.16457 0 1462700 -376.16458 -376.16458 -0.95396105 0.63921428 -1.902324 -1.5987734 -376.16458 0 1462800 -376.16458 -376.16458 -0.095118707 -0.14163936 0.016100149 -0.15981691 -376.16458 0 1462898 -376.16458 -376.16458 -0.016545758 0.0058482577 -0.062298521 0.0068129882 -376.16458 0 Loop time of 0.675637 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.953485581 -376.164577022 -376.164577022 Force two-norm initial, final = 4.4406 8.27851e-05 Force max component initial, final = 4.07968 8.08536e-05 Final line search alpha, max atom move = 1 8.08536e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60736 | 0.60736 | 0.60736 | 0.0 | 89.89 Neigh | 0.0081868 | 0.0081868 | 0.0081868 | 0.0 | 1.21 Comm | 0.01276 | 0.01276 | 0.01276 | 0.0 | 1.89 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.10 Other | | 0.04654 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17422 ave 17422 max 17422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17422 Ave neighs/atom = 150.19 Neighbor list builds = 10 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462898 -375.89216 -375.89216 978.03163 -201.67282 227.98851 2907.7792 -375.89216 0 1462900 -375.90561 -375.90561 -18.623663 -70.408181 630.04745 -615.51026 -375.90561 0 1463000 -376.04279 -376.04279 -40.653958 30.88849 -88.945553 -63.904812 -376.04279 0 1463100 -376.04308 -376.04308 -2.7488882 2.5265547 -2.9290419 -7.8441774 -376.04308 0 1463200 -376.04309 -376.04309 0.4355782 0.021931751 0.13517262 1.1496302 -376.04309 0 1463300 -376.04309 -376.04309 0.032918871 0.11668165 -0.089291138 0.071366098 -376.04309 0 1463400 -376.04309 -376.04309 -0.00017067504 -0.0027176444 0.00085156495 0.0013540543 -376.04309 0 1463500 -376.04309 -376.04309 -2.9434134e-05 -2.4564744e-05 -4.4107562e-05 -1.9630094e-05 -376.04309 0 1463600 -376.04309 -376.04309 1.8519523e-07 -1.2469911e-07 3.7419543e-07 3.0608936e-07 -376.04309 0 1463700 -376.04309 -376.04309 3.2663661e-09 2.225274e-09 7.6564664e-10 6.8081776e-09 -376.04309 0 1463742 -376.04309 -376.04309 1.8957766e-09 -7.7278974e-10 4.2573532e-09 2.2027663e-09 -376.04309 0 Loop time of 0.977462 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.892162271 -376.043086384 -376.043086384 Force two-norm initial, final = 4.09963 7.02195e-12 Force max component initial, final = 3.7732 5.53434e-12 Final line search alpha, max atom move = 1 5.53434e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88958 | 0.88958 | 0.88958 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018429 | 0.018429 | 0.018429 | 0.0 | 1.89 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.11 Other | | 0.06818 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17556 ave 17556 max 17556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17556 Ave neighs/atom = 151.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463742 -375.81116 -375.81116 819.43892 -178.34952 325.91073 2310.7556 -375.81116 0 1463800 -375.92798 -375.92798 63.521392 103.85055 61.478281 25.235342 -375.92798 0 1463900 -375.92841 -375.92841 -3.4796805 -5.9423155 -2.4421947 -2.0545312 -375.92841 0 1464000 -375.92844 -375.92844 -5.6905737 -5.786589 -4.9923143 -6.2928177 -375.92844 0 1464100 -375.92845 -375.92845 -0.025603813 0.045907114 -0.029163711 -0.093554842 -375.92845 0 1464178 -375.92845 -375.92845 7.1507904e-06 0.0026236022 -0.0048707053 0.0022685555 -375.92845 0 Loop time of 0.503066 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.811159844 -375.928448598 -375.928448598 Force two-norm initial, final = 3.33748 9.3289e-06 Force max component initial, final = 3.0034 6.33643e-06 Final line search alpha, max atom move = 1 6.33643e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45849 | 0.45849 | 0.45849 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095124 | 0.0095124 | 0.0095124 | 0.0 | 1.89 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.10 Other | | 0.03449 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464178 -375.70606 -375.70606 758.72277 391.99991 249.73215 1634.4363 -375.70606 0 1464200 -375.78609 -375.78609 -138.14177 -228.80569 69.789397 -255.40902 -375.78609 0 1464300 -375.79417 -375.79417 -11.950455 -6.6620497 -6.0687899 -23.120525 -375.79417 0 1464400 -375.79422 -375.79422 0.1864072 0.20468523 -0.33051154 0.68504791 -375.79422 0 1464500 -375.79422 -375.79422 0.16631607 0.23369605 0.37360075 -0.10834857 -375.79422 0 1464600 -375.79422 -375.79422 0.00011212283 0.0049321265 -0.00086695623 -0.0037288017 -375.79422 0 1464634 -375.79422 -375.79422 0.0012803517 0.0025161539 0.0016623745 -0.00033747326 -375.79422 0 Loop time of 0.520688 on 1 procs for 456 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 = -375.706061102 -375.794218328 -375.794218328 Force two-norm initial, final = 2.48935 3.96842e-06 Force max component initial, final = 2.12629 3.27335e-06 Final line search alpha, max atom move = 1 3.27335e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47398 | 0.47398 | 0.47398 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099053 | 0.0099053 | 0.0099053 | 0.0 | 1.90 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.10 Other | | 0.03617 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17540 ave 17540 max 17540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17540 Ave neighs/atom = 151.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464634 -375.50791 -375.50791 495.74224 706.42294 31.987079 748.81669 -375.50791 0 1464700 -375.59383 -375.59383 -7.0109975 -0.98697682 -7.4587271 -12.587288 -375.59383 0 1464800 -375.5942 -375.5942 -0.037426064 0.7491422 -0.5979329 -0.26348749 -375.5942 0 1464900 -375.59421 -375.59421 -0.50689365 -0.46238808 1.2768557 -2.3351485 -375.59421 0 1465000 -375.59421 -375.59421 -0.20181809 -0.072179271 -0.27868342 -0.25459158 -375.59421 0 1465100 -375.59421 -375.59421 -8.1938101e-06 -7.1907955e-05 -1.4394385e-05 6.1720909e-05 -375.59421 0 1465200 -375.59421 -375.59421 2.0438248e-08 -6.0653487e-07 1.0989898e-06 -4.3114015e-07 -375.59421 0 1465300 -375.59421 -375.59421 4.2787698e-09 9.4973031e-10 8.2999934e-09 3.5865856e-09 -375.59421 0 Loop time of 0.754815 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.507905242 -375.594207514 -375.594207514 Force two-norm initial, final = 1.62024 1.31792e-11 Force max component initial, final = 0.975489 1.08221e-11 Final line search alpha, max atom move = 1 1.08221e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68361 | 0.68361 | 0.68361 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014115 | 0.014115 | 0.014115 | 0.0 | 1.87 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.10 Other | | 0.0562 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465300 -375.23429 -375.23429 432.90754 1118.2347 97.098884 83.389066 -375.23429 0 1465400 -375.385 -375.385 -33.916289 -51.522736 -7.6754764 -42.550655 -375.385 0 1465500 -375.3853 -375.3853 -0.067295945 1.7676121 -2.6850736 0.71557367 -375.3853 0 1465600 -375.38532 -375.38532 0.59327749 0.6988475 0.65805969 0.42292528 -375.38532 0 1465700 -375.38532 -375.38532 -0.0022015804 0.010618954 0.02941271 -0.046636406 -375.38532 0 1465800 -375.38532 -375.38532 0.004504354 0.0057684652 0.0046879811 0.0030566157 -375.38532 0 1465900 -375.38532 -375.38532 1.9422684e-05 6.169194e-05 -1.7132771e-05 1.3708882e-05 -375.38532 0 1465949 -375.38532 -375.38532 -2.6541415e-06 -1.7259575e-05 -1.467699e-05 2.397414e-05 -375.38532 0 Loop time of 0.721101 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.23428683 -375.385324234 -375.385324234 Force two-norm initial, final = 1.75875 4.60977e-08 Force max component initial, final = 1.45791 3.12995e-08 Final line search alpha, max atom move = 1 3.12995e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65256 | 0.65256 | 0.65256 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013484 | 0.013484 | 0.013484 | 0.0 | 1.87 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.10 Other | | 0.05425 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17586 ave 17586 max 17586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17586 Ave neighs/atom = 151.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465949 -375.10914 -375.10914 327.54339 1111.901 89.01555 -218.28639 -375.10914 0 1466000 -375.26287 -375.26287 163.26777 202.65967 288.66373 -1.5200864 -375.26287 0 1466100 -375.26388 -375.26388 19.0883 14.644616 24.242741 18.377541 -375.26388 0 1466200 -375.264 -375.264 -0.92053056 0.11336703 -1.9865687 -0.88839005 -375.264 0 1466300 -375.264 -375.264 -0.098809754 -0.081064209 -0.12434654 -0.091018519 -375.264 0 1466400 -375.264 -375.264 0.0018064485 0.0014038689 0.0024497797 0.001565697 -375.264 0 1466500 -375.264 -375.264 -3.8737095e-05 -4.2169706e-05 -4.2059504e-05 -3.1982075e-05 -375.264 0 1466600 -375.264 -375.264 1.3031996e-06 1.9654223e-06 2.0810366e-06 -1.3686003e-07 -375.264 0 1466633 -375.264 -375.264 3.4675706e-08 3.846266e-08 7.3714062e-08 -8.1496051e-09 -375.264 0 Loop time of 0.792146 on 1 procs for 684 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 = -375.109137818 -375.263998203 -375.263998203 Force two-norm initial, final = 1.90151 1.33729e-10 Force max component initial, final = 1.44993 9.60872e-11 Final line search alpha, max atom move = 1 9.60872e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72167 | 0.72167 | 0.72167 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014604 | 0.014604 | 0.014604 | 0.0 | 1.84 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.17 Other | | 0.0544 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17598 ave 17598 max 17598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17598 Ave neighs/atom = 151.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466633 -375.06742 -375.06742 -28.694484 852.86669 37.685237 -976.63538 -375.06742 0 1466700 -375.21838 -375.21838 -30.290905 75.708463 4.0089262 -170.5901 -375.21838 0 1466800 -375.22203 -375.22203 8.2759504 -8.5321568 25.107838 8.2521704 -375.22203 0 1466900 -375.22219 -375.22219 1.940294 3.1362898 2.520249 0.16434321 -375.22219 0 1467000 -375.2222 -375.2222 -2.9459292 -3.511207 -3.0281349 -2.2984457 -375.2222 0 1467100 -375.2222 -375.2222 -0.026632627 -0.030544514 0.0051498122 -0.054503179 -375.2222 0 1467200 -375.2222 -375.2222 -0.07631271 -0.047751697 -0.10429432 -0.076892112 -375.2222 0 1467300 -375.2222 -375.2222 -0.020569657 -0.023859358 -0.017924235 -0.019925378 -375.2222 0 1467400 -375.2222 -375.2222 -2.0973518e-05 -3.1361012e-05 3.7145194e-05 -6.8704736e-05 -375.2222 0 1467500 -375.2222 -375.2222 1.2760955e-08 1.6304004e-07 3.9549451e-07 -5.2025168e-07 -375.2222 0 1467600 -375.2222 -375.2222 1.3875944e-09 5.0366134e-10 4.9934089e-09 -1.3342869e-09 -375.2222 0 1467641 -375.2222 -375.2222 1.2734571e-09 2.8620934e-09 -2.7448158e-09 3.7030938e-09 -375.2222 0 Loop time of 1.16641 on 1 procs for 1008 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.067421623 -375.222200679 -375.222200679 Force two-norm initial, final = 2.18571 7.73673e-12 Force max component initial, final = 1.27337 4.83505e-12 Final line search alpha, max atom move = 1 4.83505e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0581 | 1.0581 | 1.0581 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022161 | 0.022161 | 0.022161 | 0.0 | 1.90 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.11 Other | | 0.08469 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17582 ave 17582 max 17582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17582 Ave neighs/atom = 151.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467641 -375.1212 -375.1212 -121.60339 867.64496 141.07048 -1373.5256 -375.1212 0 1467700 -375.26483 -375.26483 -17.072266 94.554127 -89.773796 -55.99713 -375.26483 0 1467800 -375.26783 -375.26783 -60.47147 -41.417489 -68.036458 -71.960463 -375.26783 0 1467900 -375.26805 -375.26805 10.414033 11.311718 13.025156 6.9052252 -375.26805 0 1468000 -375.26808 -375.26808 -2.5299596 -3.8107059 -4.324328 0.54515499 -375.26808 0 1468100 -375.26809 -375.26809 -0.16510132 -0.12274532 0.57827241 -0.95083104 -375.26809 0 1468200 -375.26809 -375.26809 0.32042146 0.31629598 0.36108511 0.2838833 -375.26809 0 1468300 -375.26809 -375.26809 -0.025949771 0.021293282 -0.14441916 0.045276563 -375.26809 0 1468400 -375.26809 -375.26809 -0.00255396 0.042825884 0.00030589433 -0.050793658 -375.26809 0 1468500 -375.26809 -375.26809 -3.0516458e-05 2.6591924e-05 -5.8490515e-05 -5.9650783e-05 -375.26809 0 1468583 -375.26809 -375.26809 2.690546e-07 -7.5758825e-08 -6.6840135e-07 1.551324e-06 -375.26809 0 Loop time of 1.10222 on 1 procs for 942 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 = -375.121197948 -375.268086598 -375.268086598 Force two-norm initial, final = 2.61518 9.02293e-09 Force max component initial, final = 1.7886 2.27601e-09 Final line search alpha, max atom move = 1 2.27601e-09 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020455 | 0.020455 | 0.020455 | 0.0 | 1.86 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.10 Other | | 0.07907 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17572 ave 17572 max 17572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17572 Ave neighs/atom = 151.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468583 -375.20777 -375.20777 -505.97348 314.92553 73.737116 -1906.5831 -375.20777 0 1468600 -375.34469 -375.34469 -0.79135172 528.52544 -284.68412 -246.21538 -375.34469 0 1468700 -375.37107 -375.37107 -74.632561 59.395063 -237.5569 -45.735847 -375.37107 0 1468800 -375.37315 -375.37315 1.1052659 10.321583 -19.406582 12.400797 -375.37315 0 1468900 -375.37329 -375.37329 1.9509483 1.8084489 0.89732622 3.1470697 -375.37329 0 1469000 -375.3733 -375.3733 -0.019347348 0.18415956 0.32713042 -0.56933202 -375.3733 0 1469100 -375.3733 -375.3733 -0.017290715 -0.023661271 -0.014458311 -0.013752563 -375.3733 0 1469200 -375.3733 -375.3733 -0.00027653607 -0.00032139493 -0.00018205578 -0.00032615748 -375.3733 0 1469300 -375.3733 -375.3733 1.3351277e-06 2.9010866e-06 6.6850762e-07 4.3578894e-07 -375.3733 0 1469400 -375.3733 -375.3733 -7.0837505e-08 -1.2618652e-07 6.4626782e-08 -1.5095278e-07 -375.3733 0 1469463 -375.3733 -375.3733 -3.325495e-09 -8.7499918e-09 -3.3085383e-10 -8.9563953e-10 -375.3733 0 Loop time of 1.02737 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.207765258 -375.373297674 -375.373297674 Force two-norm initial, final = 2.97606 1.38013e-11 Force max component initial, final = 2.47856 1.13273e-11 Final line search alpha, max atom move = 1 1.13273e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92474 | 0.92474 | 0.92474 | 0.0 | 90.01 Neigh | 0.011447 | 0.011447 | 0.011447 | 0.0 | 1.11 Comm | 0.019547 | 0.019547 | 0.019547 | 0.0 | 1.90 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.11 Other | | 0.07037 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 153.534 Neighbor list builds = 23 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469463 -375.30613 -375.30613 -549.83913 177.94016 -40.836847 -1786.6207 -375.30613 0 1469500 -375.52136 -375.52136 81.839961 37.013632 -146.10549 354.61174 -375.52136 0 1469600 -375.53561 -375.53561 -16.644971 12.854525 -69.248924 6.4594847 -375.53561 0 1469700 -375.53684 -375.53684 -2.7073074 -4.047415 0.60905852 -4.6835657 -375.53684 0 1469800 -375.53689 -375.53689 3.3177216 3.8326988 4.6775666 1.4428992 -375.53689 0 1469900 -375.53689 -375.53689 -0.18714335 0.40238457 -0.27284056 -0.69097405 -375.53689 0 1470000 -375.53689 -375.53689 -0.0013089215 -0.002347139 0.0010909766 -0.0026706021 -375.53689 0 1470017 -375.53689 -375.53689 -6.8728589e-05 -0.00013103963 -0.00035531182 0.00028016568 -375.53689 0 Loop time of 0.631245 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.306129866 -375.536889914 -375.536889914 Force two-norm initial, final = 2.91451 1.75907e-06 Force max component initial, final = 2.31566 6.66068e-07 Final line search alpha, max atom move = 1 6.66068e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57479 | 0.57479 | 0.57479 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012108 | 0.012108 | 0.012108 | 0.0 | 1.92 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.10 Other | | 0.04357 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17664 ave 17664 max 17664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17664 Ave neighs/atom = 152.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470017 -375.50648 -375.50648 169.96612 1150.2497 -6.8332706 -633.5181 -375.50648 0 1470100 -375.71558 -375.71558 236.10491 131.08905 382.07011 195.15557 -375.71558 0 1470200 -375.71789 -375.71789 15.429828 22.840405 13.349944 10.099134 -375.71789 0 1470300 -375.71791 -375.71791 1.8122672 1.8225979 1.4346415 2.179562 -375.71791 0 1470400 -375.71792 -375.71792 0.16390731 0.18462863 -0.058138355 0.36523167 -375.71792 0 1470500 -375.71792 -375.71792 -0.0044486956 -0.003729887 -0.0026829622 -0.0069332377 -375.71792 0 1470600 -375.71792 -375.71792 0.00039680431 0.0010489343 -0.00015194979 0.00029342844 -375.71792 0 1470700 -375.71792 -375.71792 -1.8205898e-05 -4.8852369e-05 1.9055398e-05 -2.4820723e-05 -375.71792 0 1470800 -375.71792 -375.71792 6.9338049e-08 1.2918054e-07 3.5328616e-08 4.350499e-08 -375.71792 0 1470888 -375.71792 -375.71792 1.2128611e-09 -6.8247717e-09 -1.6119124e-08 2.6582479e-08 -375.71792 0 Loop time of 1.00055 on 1 procs for 871 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 = -375.506483664 -375.717915358 -375.717915358 Force two-norm initial, final = 2.45659 4.17285e-11 Force max component initial, final = 1.48774 3.43993e-11 Final line search alpha, max atom move = 1 3.43993e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90888 | 0.90888 | 0.90888 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018663 | 0.018663 | 0.018663 | 0.0 | 1.87 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.10 Other | | 0.07181 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17672 ave 17672 max 17672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17672 Ave neighs/atom = 152.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470888 -375.67589 -375.67589 -46.615494 561.50717 -327.43954 -373.91411 -375.67589 0 1470900 -375.87784 -375.87784 595.54992 350.5424 608.70168 827.4057 -375.87784 0 1471000 -375.91416 -375.91416 12.411382 17.712634 -0.19485367 19.716367 -375.91416 0 1471100 -375.91688 -375.91688 -28.654696 -41.936626 -9.7833382 -34.244124 -375.91688 0 1471200 -375.91721 -375.91721 6.0216185 -3.7290079 6.3298289 15.464034 -375.91721 0 1471300 -375.91724 -375.91724 -0.28287443 1.7373564 1.2448062 -3.8307858 -375.91724 0 1471400 -375.91725 -375.91725 0.010170155 0.0011962928 -0.32550932 0.35482349 -375.91725 0 1471500 -375.91725 -375.91725 -0.19041902 -0.12001316 -0.25257386 -0.19867004 -375.91725 0 1471600 -375.91725 -375.91725 0.011235497 0.049867613 -0.10637533 0.090214209 -375.91725 0 1471700 -375.91725 -375.91725 -7.7853766e-05 -0.0010494895 0.00084083222 -2.4904042e-05 -375.91725 0 1471777 -375.91725 -375.91725 -2.5168459e-05 -4.8721679e-05 4.341191e-05 -7.0195609e-05 -375.91725 0 Loop time of 1.03479 on 1 procs for 889 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 = -375.675893163 -375.917245141 -375.917245141 Force two-norm initial, final = 2.07222 1.244e-07 Force max component initial, final = 0.725739 9.05137e-08 Final line search alpha, max atom move = 1 9.05137e-08 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93695 | 0.93695 | 0.93695 | 0.0 | 90.55 Neigh | 0.0038233 | 0.0038233 | 0.0038233 | 0.0 | 0.37 Comm | 0.023094 | 0.023094 | 0.023094 | 0.0 | 2.23 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.09 Other | | 0.06975 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471777 -375.92218 -375.92218 -155.52931 -447.43786 -422.23575 403.08568 -375.92218 0 1471800 -376.1238 -376.1238 486.11854 404.20377 595.8426 458.30925 -376.1238 0 1471900 -376.13579 -376.13579 74.79109 124.88837 55.751906 43.732993 -376.13579 0 1472000 -376.13675 -376.13675 -35.476823 -43.388933 -35.019721 -28.021815 -376.13675 0 1472100 -376.13699 -376.13699 0.12148917 -0.1400078 0.63896491 -0.13448958 -376.13699 0 1472200 -376.13699 -376.13699 -0.0076277324 -0.0065919842 -0.012544302 -0.0037469108 -376.13699 0 1472300 -376.13699 -376.13699 -1.7550726e-05 -3.1657075e-05 -0.00035553176 0.00033453666 -376.13699 0 1472400 -376.13699 -376.13699 -5.5371915e-07 9.9160763e-06 -1.184633e-06 -1.0392601e-05 -376.13699 0 1472417 -376.13699 -376.13699 7.0008555e-06 2.4214935e-05 -2.1433573e-06 -1.0690115e-06 -376.13699 0 Loop time of 0.730594 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.922175263 -376.136991361 -376.136991361 Force two-norm initial, final = 1.95762 3.17103e-08 Force max component initial, final = 0.578521 3.13593e-08 Final line search alpha, max atom move = 1 3.13593e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66538 | 0.66538 | 0.66538 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013899 | 0.013899 | 0.013899 | 0.0 | 1.90 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.10 Other | | 0.05035 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17678 ave 17678 max 17678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17678 Ave neighs/atom = 152.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472417 -376.13667 -376.13667 -48.159374 -680.23048 -248.40915 784.16151 -376.13667 0 1472500 -376.33418 -376.33418 -17.301897 -79.222455 56.587452 -29.270689 -376.33418 0 1472600 -376.33596 -376.33596 -14.653926 -5.8344555 -23.36615 -14.761174 -376.33596 0 1472700 -376.33606 -376.33606 -1.3780309 -3.267137 1.5082562 -2.3752118 -376.33606 0 1472800 -376.33607 -376.33607 -0.063526407 -0.027158354 0.018296908 -0.18171777 -376.33607 0 1472884 -376.33607 -376.33607 -0.0020712008 -0.002432005 -2.7127583e-06 -0.0037788848 -376.33607 0 Loop time of 0.560979 on 1 procs for 467 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 = -376.136669622 -376.336072441 -376.336072441 Force two-norm initial, final = 2.06922 1.01526e-05 Force max component initial, final = 1.01317 4.8724e-06 Final line search alpha, max atom move = 1 4.8724e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51349 | 0.51349 | 0.51349 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010134 | 0.010134 | 0.010134 | 0.0 | 1.81 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.10 Other | | 0.03673 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472884 -376.29047 -376.29047 96.708554 -878.06974 -146.21874 1314.4141 -376.29047 0 1472900 -376.4239 -376.4239 59.178033 -109.20607 304.54782 -17.807652 -376.4239 0 1473000 -376.44066 -376.44066 14.249938 18.144994 -7.7612643 32.366086 -376.44066 0 1473100 -376.44112 -376.44112 3.2197854 8.7251698 -3.5637001 4.4978866 -376.44112 0 1473200 -376.44115 -376.44115 -1.2043786 -0.82124167 -1.3065064 -1.4853879 -376.44115 0 1473300 -376.44115 -376.44115 0.0047844582 0.095135341 -0.006458309 -0.074323657 -376.44115 0 1473400 -376.44115 -376.44115 0.0025881393 0.0021245059 0.0032286623 0.0024112496 -376.44115 0 1473430 -376.44115 -376.44115 7.2816546e-06 3.6823682e-05 -7.7838449e-05 6.285973e-05 -376.44115 0 Loop time of 0.652378 on 1 procs for 546 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 = -376.290468415 -376.441148021 -376.441148021 Force two-norm initial, final = 2.3995 1.58202e-07 Force max component initial, final = 1.69807 1.00674e-07 Final line search alpha, max atom move = 1 1.00674e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58426 | 0.58426 | 0.58426 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011945 | 0.011945 | 0.011945 | 0.0 | 1.83 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.10 Other | | 0.05541 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473430 -376.37094 -376.37094 85.885032 -1135.4454 -76.246914 1469.3474 -376.37094 0 1473500 -376.48566 -376.48566 -7.6273295 -0.76648422 2.9244 -25.039904 -376.48566 0 1473600 -376.48798 -376.48798 -40.810275 -4.2641076 -33.853433 -84.313284 -376.48798 0 1473700 -376.48809 -376.48809 -2.4242235 -3.5090372 -2.6899978 -1.0736355 -376.48809 0 1473800 -376.48809 -376.48809 -0.02469235 0.1395334 -0.040071126 -0.17353932 -376.48809 0 1473900 -376.48809 -376.48809 -0.033565163 -0.10470681 -0.073785418 0.077796737 -376.48809 0 1474000 -376.48809 -376.48809 -0.048742797 -0.0048241292 -0.1246138 -0.016790456 -376.48809 0 1474093 -376.48809 -376.48809 0.018404008 -0.0036309993 0.013176934 0.045666089 -376.48809 0 Loop time of 0.76761 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.370935363 -376.488093431 -376.488093431 Force two-norm initial, final = 2.58144 6.42036e-05 Force max component initial, final = 1.89931 5.89152e-05 Final line search alpha, max atom move = 1 5.89152e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69835 | 0.69835 | 0.69835 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014606 | 0.014606 | 0.014606 | 0.0 | 1.90 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.10 Other | | 0.05376 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474093 -376.46001 -376.46001 143.2703 -997.42771 136.88862 1290.35 -376.46001 0 1474100 -376.49965 -376.49965 282.32393 415.49645 137.69931 293.77604 -376.49965 0 1474200 -376.52932 -376.52932 -13.807751 -25.344695 -9.0616763 -7.0168826 -376.52932 0 1474300 -376.52953 -376.52953 3.047846 2.6921402 10.058503 -3.6071055 -376.52953 0 1474400 -376.52953 -376.52953 0.056358571 -0.2723037 -0.5615218 1.0029012 -376.52953 0 1474500 -376.52953 -376.52953 -0.22443914 -0.21713577 -0.28448561 -0.17169603 -376.52953 0 1474600 -376.52953 -376.52953 4.8538178e-05 0.00019199479 0.00034692455 -0.00039330481 -376.52953 0 1474700 -376.52953 -376.52953 2.3045183e-05 2.6098104e-06 6.2163623e-05 4.3621161e-06 -376.52953 0 1474717 -376.52953 -376.52953 -6.8561117e-06 -2.7243491e-06 -8.6195997e-06 -9.2243865e-06 -376.52953 0 Loop time of 0.723863 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.460010103 -376.529529574 -376.529529574 Force two-norm initial, final = 2.26239 1.83761e-08 Force max component initial, final = 1.66615 1.18785e-08 Final line search alpha, max atom move = 1 1.18785e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65903 | 0.65903 | 0.65903 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013811 | 0.013811 | 0.013811 | 0.0 | 1.91 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.10 Other | | 0.05015 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474717 -376.52087 -376.52087 -383.40268 -1107.1634 -41.231405 -1.813281 -376.52087 0 1474800 -376.57269 -376.57269 94.292305 51.099787 135.33838 96.438748 -376.57269 0 1474900 -376.57305 -376.57305 -0.095383543 -3.2734262 -2.1774897 5.1647653 -376.57305 0 1475000 -376.57305 -376.57305 1.026464 0.98418349 1.7622412 0.33296736 -376.57305 0 1475100 -376.57305 -376.57305 0.00010728086 -0.0089599781 0.017584383 -0.0083025624 -376.57305 0 1475200 -376.57305 -376.57305 -0.0003871194 -0.00079532178 -0.00011021435 -0.00025582208 -376.57305 0 1475244 -376.57305 -376.57305 -0.00063253498 -0.00017138796 -0.0014466457 -0.00027957129 -376.57305 0 Loop time of 0.62064 on 1 procs for 527 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 = -376.52087489 -376.573049316 -376.573049316 Force two-norm initial, final = 1.65271 1.94242e-06 Force max component initial, final = 1.42834 1.86202e-06 Final line search alpha, max atom move = 1 1.86202e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56517 | 0.56517 | 0.56517 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011438 | 0.011438 | 0.011438 | 0.0 | 1.84 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.10 Other | | 0.04332 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 152.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475244 -376.63645 -376.63645 103.39491 537.2561 4.7441698 -231.81556 -376.63645 0 1475300 -376.6716 -376.6716 11.749194 16.971562 31.626375 -13.350356 -376.6716 0 1475400 -376.67193 -376.67193 0.82461012 1.7926837 -1.6274715 2.3086182 -376.67193 0 1475500 -376.67193 -376.67193 0.28842259 -0.13908218 0.24177019 0.76257978 -376.67193 0 1475600 -376.67194 -376.67194 0.47954668 0.35311096 0.71072219 0.37480689 -376.67194 0 1475700 -376.67194 -376.67194 0.0063764749 0.0249184 0.0046875182 -0.010476493 -376.67194 0 1475800 -376.67194 -376.67194 1.5501788e-05 -5.6747257e-05 -1.0156294e-05 0.00011340892 -376.67194 0 1475869 -376.67194 -376.67194 -5.3056441e-06 4.1640565e-06 -7.0961557e-06 -1.2984833e-05 -376.67194 0 Loop time of 0.736797 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.636446998 -376.671935206 -376.671935206 Force two-norm initial, final = 1.1219 4.01716e-08 Force max component initial, final = 0.691951 1.67321e-08 Final line search alpha, max atom move = 1 1.67321e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67027 | 0.67027 | 0.67027 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014326 | 0.014326 | 0.014326 | 0.0 | 1.94 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.12 Other | | 0.05124 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17734 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475869 -376.75596 -376.75596 -370.77659 539.94273 -212.05503 -1440.2175 -376.75596 0 1475900 -376.79951 -376.79951 141.14285 68.82808 -4.5457986 359.14625 -376.79951 0 1476000 -376.80248 -376.80248 1.0585899 -6.0405077 -1.0771167 10.293394 -376.80248 0 1476100 -376.80252 -376.80252 0.12542793 1.9886576 -0.69751145 -0.9148624 -376.80252 0 1476200 -376.80252 -376.80252 -0.087978582 -0.17727828 -0.079834304 -0.0068231625 -376.80252 0 1476300 -376.80252 -376.80252 -0.00088674298 0.0010738849 -0.0019202224 -0.0018138914 -376.80252 0 1476315 -376.80252 -376.80252 0.00015049946 0.00013653942 0.0001636932 0.00015126577 -376.80252 0 Loop time of 0.512254 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.75595768 -376.802524075 -376.802524075 Force two-norm initial, final = 2.15516 3.68692e-07 Force max component initial, final = 1.8545 2.10562e-07 Final line search alpha, max atom move = 1 2.10562e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46614 | 0.46614 | 0.46614 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096316 | 0.0096316 | 0.0096316 | 0.0 | 1.88 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.04 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.10 Other | | 0.03572 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17786 ave 17786 max 17786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17786 Ave neighs/atom = 153.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476315 -376.79951 -376.79951 -21.489586 1699.9336 110.69698 -1875.0993 -376.79951 0 1476400 -376.90449 -376.90449 -219.05249 -442.58622 -185.66271 -28.90855 -376.90449 0 1476500 -376.90927 -376.90927 -6.1934602 -10.927626 1.6964651 -9.3492197 -376.90927 0 1476600 -376.90969 -376.90969 7.2530686 10.019004 6.9163249 4.8238768 -376.90969 0 1476700 -376.90978 -376.90978 -0.043955421 0.031039805 -0.70665071 0.54374464 -376.90978 0 1476800 -376.90978 -376.90978 0.35850764 -0.14717242 1.0962441 0.12645121 -376.90978 0 1476900 -376.90978 -376.90978 0.59080455 0.50793594 0.39816916 0.86630855 -376.90978 0 1477000 -376.90978 -376.90978 0.090923219 0.034486296 0.21682232 0.02146104 -376.90978 0 1477100 -376.90978 -376.90978 0.0085532655 0.004309578 0.011667833 0.0096823851 -376.90978 0 1477200 -376.90978 -376.90978 -5.3761309e-05 -0.00050237352 0.00042754406 -8.6454474e-05 -376.90978 0 1477254 -376.90978 -376.90978 -6.0615225e-05 -6.1778201e-06 -7.5047245e-05 -0.00010062061 -376.90978 0 Loop time of 1.14415 on 1 procs for 939 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 = -376.799506241 -376.909782308 -376.909782308 Force two-norm initial, final = 3.3643 1.62674e-07 Force max component initial, final = 2.4118 1.30262e-07 Final line search alpha, max atom move = 1 1.30262e-07 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 87.43 Neigh | 0.043291 | 0.043291 | 0.043291 | 0.0 | 3.78 Comm | 0.022843 | 0.022843 | 0.022843 | 0.0 | 2.00 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.10 Other | | 0.07644 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 80 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477254 -376.79304 -376.79304 402.95763 2604.935 197.40916 -1593.4713 -376.79304 0 1477300 -376.98823 -376.98823 90.652193 113.82053 32.080897 126.05515 -376.98823 0 1477400 -376.99596 -376.99596 -114.0962 -16.844941 -150.74136 -174.70228 -376.99596 0 1477500 -376.99686 -376.99686 3.4527993 9.0667731 3.7365191 -2.4448942 -376.99686 0 1477600 -376.99694 -376.99694 -7.3921202 -6.5135393 -6.6633592 -8.999462 -376.99694 0 1477700 -376.99695 -376.99695 -0.91172386 -1.7927648 -0.27010463 -0.67230221 -376.99695 0 1477800 -376.99695 -376.99695 0.0046302379 0.0010105861 0.0087961827 0.0040839449 -376.99695 0 1477848 -376.99695 -376.99695 -0.006132338 -0.0043742785 -0.0060459398 -0.0079767956 -376.99695 0 Loop time of 0.741291 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.793038549 -376.996947775 -376.996947775 Force two-norm initial, final = 4.07331 1.41069e-05 Force max component initial, final = 3.34717 1.03213e-05 Final line search alpha, max atom move = 1 1.03213e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63371 | 0.63371 | 0.63371 | 0.0 | 85.49 Neigh | 0.044249 | 0.044249 | 0.044249 | 0.0 | 5.97 Comm | 0.015116 | 0.015116 | 0.015116 | 0.0 | 2.04 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.09 Other | | 0.04742 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 84 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477848 -376.66715 -376.66715 757.27598 3003.9294 154.11297 -886.21441 -376.66715 0 1477900 -376.9371 -376.9371 -26.674043 -23.279181 -6.7773958 -49.965553 -376.9371 0 1478000 -376.94701 -376.94701 -61.406819 -64.894145 -95.86254 -23.463771 -376.94701 0 1478100 -376.9473 -376.9473 -3.0749911 -1.1994684 -2.3080421 -5.7174628 -376.9473 0 1478200 -376.9473 -376.9473 -0.063617961 -0.010498409 0.081628548 -0.26198402 -376.9473 0 1478300 -376.9473 -376.9473 0.059854961 -0.020166899 0.24775047 -0.048018683 -376.9473 0 1478400 -376.9473 -376.9473 -0.00054643396 0.0042869924 -0.0061390743 0.00021277998 -376.9473 0 1478500 -376.9473 -376.9473 -0.00028670542 -0.00076060728 0.0006452654 -0.0007447744 -376.9473 0 1478600 -376.9473 -376.9473 -1.9387579e-06 -1.6275512e-05 9.9628733e-07 9.4629511e-06 -376.9473 0 1478700 -376.9473 -376.9473 -2.6193183e-09 -6.3949777e-09 -1.2863022e-09 -1.7667513e-10 -376.9473 0 1478800 -376.9473 -376.9473 1.4888524e-09 1.4810764e-09 1.4836558e-09 1.5018251e-09 -376.9473 0 1478824 -376.9473 -376.9473 2.0810735e-10 7.9913698e-10 -8.813424e-10 7.0652746e-10 -376.9473 0 Loop time of 1.16806 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.667154488 -376.947302424 -376.947302424 Force two-norm initial, final = 4.26253 2.97499e-12 Force max component initial, final = 3.85581 1.13163e-12 Final line search alpha, max atom move = 1 1.13163e-12 Iterations, force evaluations = 976 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.036 | 1.036 | 1.036 | 0.0 | 88.70 Neigh | 0.02111 | 0.02111 | 0.02111 | 0.0 | 1.81 Comm | 0.022634 | 0.022634 | 0.022634 | 0.0 | 1.94 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.10 Other | | 0.08694 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478824 -376.36766 -376.36766 1830.9329 3251.8249 881.58577 1359.388 -376.36766 0 1478900 -376.73346 -376.73346 231.36297 -36.389292 313.07307 417.40512 -376.73346 0 1479000 -376.73516 -376.73516 -0.34518492 4.0891535 12.189884 -17.314592 -376.73516 0 1479100 -376.73544 -376.73544 -16.945488 -7.4644364 -23.96282 -19.409207 -376.73544 0 1479200 -376.7356 -376.7356 -0.80862368 -0.63337184 -1.280027 -0.51247226 -376.7356 0 1479300 -376.7356 -376.7356 -0.016139901 0.070401185 -0.10099751 -0.017823373 -376.7356 0 1479400 -376.7356 -376.7356 -0.002602811 -0.0030533138 -0.0020310387 -0.0027240806 -376.7356 0 1479500 -376.7356 -376.7356 -0.00060426373 -0.0006949525 -0.00093217454 -0.00018566414 -376.7356 0 1479600 -376.7356 -376.7356 2.0054568e-05 2.7955885e-05 1.6221058e-06 3.0585712e-05 -376.7356 0 1479700 -376.7356 -376.7356 -2.7641887e-09 -1.442721e-09 -2.5715718e-09 -4.2782733e-09 -376.7356 0 1479738 -376.7356 -376.7356 -1.1325385e-08 -6.3780142e-09 -1.4265827e-08 -1.3332314e-08 -376.7356 0 Loop time of 1.14197 on 1 procs for 914 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 = -376.367659513 -376.735598714 -376.735598714 Force two-norm initial, final = 5.0128 2.65374e-11 Force max component initial, final = 4.17271 1.83458e-11 Final line search alpha, max atom move = 1 1.83458e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 87.75 Neigh | 0.041898 | 0.041898 | 0.041898 | 0.0 | 3.67 Comm | 0.022041 | 0.022041 | 0.022041 | 0.0 | 1.93 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.09 Other | | 0.07467 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479738 -376.06021 -376.06021 2010.4051 1951.6284 1044.6673 3034.9197 -376.06021 0 1479800 -376.46243 -376.46243 118.23325 -407.50956 777.21113 -15.001835 -376.46243 0 1479900 -376.47526 -376.47526 100.36264 16.568083 145.80841 138.71143 -376.47526 0 1480000 -376.47617 -376.47617 -0.55242961 -0.31934855 0.97860788 -2.3165481 -376.47617 0 1480100 -376.4762 -376.4762 0.04924456 0.48412434 -0.13857719 -0.19781348 -376.4762 0 1480200 -376.4762 -376.4762 0.015819832 0.14085043 -0.049489183 -0.043901754 -376.4762 0 1480300 -376.4762 -376.4762 0.0011058598 -0.0075890418 0.021619735 -0.010713114 -376.4762 0 1480400 -376.4762 -376.4762 -0.00053180619 -0.005135789 0.0040124678 -0.00047209736 -376.4762 0 1480500 -376.4762 -376.4762 -2.1064401e-05 -1.5922536e-05 -2.5618171e-05 -2.1652495e-05 -376.4762 0 1480600 -376.4762 -376.4762 -4.3838891e-09 6.887872e-09 -2.397225e-08 3.9327112e-09 -376.4762 0 1480668 -376.4762 -376.4762 4.0306973e-10 7.5156754e-10 -3.1470134e-10 7.7234299e-10 -376.4762 0 Loop time of 1.11787 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.060209135 -376.476201358 -376.476201358 Force two-norm initial, final = 5.29345 3.64649e-12 Force max component initial, final = 3.90115 1.76894e-12 Final line search alpha, max atom move = 1 1.76894e-12 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98549 | 0.98549 | 0.98549 | 0.0 | 88.16 Neigh | 0.029668 | 0.029668 | 0.029668 | 0.0 | 2.65 Comm | 0.02353 | 0.02353 | 0.02353 | 0.0 | 2.10 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.10 Other | | 0.07792 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2587 ave 2587 max 2587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17822 ave 17822 max 17822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17822 Ave neighs/atom = 153.638 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480668 -375.92833 -375.92833 1420.8213 384.06611 589.64058 3288.7573 -375.92833 0 1480700 -376.24396 -376.24396 -145.40945 -166.16761 -67.857986 -202.20276 -376.24396 0 1480800 -376.27423 -376.27423 -15.602988 -1.185419 10.217336 -55.840882 -376.27423 0 1480900 -376.27584 -376.27584 0.78385342 -2.0314739 9.5027347 -5.1197006 -376.27584 0 1481000 -376.27592 -376.27592 -0.37952621 0.24621877 -0.89593084 -0.48886657 -376.27592 0 1481100 -376.27593 -376.27593 -0.5389774 0.34611866 0.26718124 -2.2302321 -376.27593 0 1481200 -376.27593 -376.27593 -0.14128822 -0.24365313 -0.14958263 -0.030628919 -376.27593 0 1481300 -376.27593 -376.27593 -0.28464106 -0.26330961 -0.51406614 -0.076547442 -376.27593 0 1481400 -376.27593 -376.27593 0.29935195 0.59161578 0.23411707 0.072323021 -376.27593 0 1481500 -376.27593 -376.27593 -0.012127006 -0.011407298 -0.012259721 -0.012714001 -376.27593 0 1481600 -376.27593 -376.27593 -0.0001855046 -5.02794e-05 -0.00051476914 8.534738e-06 -376.27593 0 1481700 -376.27593 -376.27593 -2.5376563e-07 1.9876621e-07 -2.999187e-07 -6.601444e-07 -376.27593 0 1481800 -376.27593 -376.27593 -1.4597408e-08 -4.9995341e-09 -2.3796253e-08 -1.4996438e-08 -376.27593 0 1481835 -376.27593 -376.27593 -8.2960774e-10 -8.6482502e-10 -2.2676848e-09 6.4368664e-10 -376.27593 0 Loop time of 1.3882 on 1 procs for 1167 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 = -375.928334283 -376.27593069 -376.27593069 Force two-norm initial, final = 4.83353 7.13609e-12 Force max component initial, final = 4.23773 2.93072e-12 Final line search alpha, max atom move = 1 2.93072e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2271 | 1.2271 | 1.2271 | 0.0 | 88.39 Neigh | 0.037354 | 0.037354 | 0.037354 | 0.0 | 2.69 Comm | 0.027564 | 0.027564 | 0.027564 | 0.0 | 1.99 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.10 Other | | 0.09455 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 155.259 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481835 -376.19332 -376.19332 386.54885 -271.91165 283.45502 1148.1032 -376.19332 0 1481900 -376.22694 -376.22694 103.03592 152.14031 211.48187 -54.514412 -376.22694 0 1482000 -376.2411 -376.2411 -46.248139 -72.115123 6.5769666 -73.206262 -376.2411 0 1482100 -376.24639 -376.24639 -52.31573 -71.535867 -35.149415 -50.261908 -376.24639 0 1482200 -376.24655 -376.24655 -25.955298 -38.265567 -24.997642 -14.602685 -376.24655 0 1482300 -376.24662 -376.24662 -0.75808831 0.15772205 -0.31454619 -2.1174408 -376.24662 0 1482400 -376.24663 -376.24663 0.0039459559 -0.012380833 0.013660642 0.010558058 -376.24663 0 1482500 -376.24663 -376.24663 0.00041602594 0.00056527236 0.00057305892 0.00010974654 -376.24663 0 1482600 -376.24663 -376.24663 -1.0582228e-06 2.6990851e-06 -4.1989136e-06 -1.6748401e-06 -376.24663 0 1482700 -376.24663 -376.24663 8.5723652e-09 3.1862328e-08 -2.57571e-08 1.9611867e-08 -376.24663 0 1482744 -376.24663 -376.24663 -2.804087e-09 -4.0361864e-09 -8.0824822e-09 3.7064076e-09 -376.24663 0 Loop time of 1.08611 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.193319592 -376.246625277 -376.246625277 Force two-norm initial, final = 1.70217 1.352e-11 Force max component initial, final = 1.4832 1.04729e-11 Final line search alpha, max atom move = 1 1.04729e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95252 | 0.95252 | 0.95252 | 0.0 | 87.70 Neigh | 0.03627 | 0.03627 | 0.03627 | 0.0 | 3.34 Comm | 0.022407 | 0.022407 | 0.022407 | 0.0 | 2.06 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.10 Other | | 0.07364 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17624 ave 17624 max 17624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17624 Ave neighs/atom = 151.931 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482744 -375.94494 -375.94494 958.7349 -332.87443 144.98369 3064.0954 -375.94494 0 1482800 -376.13043 -376.13043 30.963923 52.963968 -23.960667 63.888467 -376.13043 0 1482900 -376.13437 -376.13437 -9.2394035 -25.608901 -4.2483124 2.1390024 -376.13437 0 1483000 -376.13452 -376.13452 -2.1674747 1.3927578 -6.2873622 -1.6078199 -376.13452 0 1483100 -376.13452 -376.13452 1.6741649 2.1711642 1.7637774 1.0875532 -376.13452 0 1483200 -376.13452 -376.13452 -0.00516725 -0.0025230045 0.0486268 -0.061605545 -376.13452 0 1483300 -376.13452 -376.13452 0.021259391 0.00383326 0.034959126 0.024985786 -376.13452 0 1483400 -376.13452 -376.13452 0.010254708 0.0076946125 0.010975329 0.012094181 -376.13452 0 1483500 -376.13452 -376.13452 6.1867768e-05 -0.00025999148 0.00015835259 0.00028724219 -376.13452 0 1483600 -376.13452 -376.13452 1.6086628e-07 4.5792355e-07 -4.0116392e-07 4.258392e-07 -376.13452 0 1483685 -376.13452 -376.13452 -1.3098049e-09 5.7557403e-10 3.675537e-09 -8.1805258e-09 -376.13452 0 Loop time of 1.09427 on 1 procs for 941 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 = -375.94494006 -376.134523893 -376.134523893 Force two-norm initial, final = 4.32484 1.3287e-11 Force max component initial, final = 3.97069 1.05764e-11 Final line search alpha, max atom move = 1 1.05764e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99281 | 0.99281 | 0.99281 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020383 | 0.020383 | 0.020383 | 0.0 | 1.86 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.11 Other | | 0.07974 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17624 ave 17624 max 17624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17624 Ave neighs/atom = 151.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483685 -375.87878 -375.87878 894.70735 -246.2961 171.02497 2759.3932 -375.87878 0 1483700 -376.00383 -376.00383 -325.43873 -691.7236 -117.23021 -167.36239 -376.00383 0 1483800 -376.01776 -376.01776 -18.00383 -20.492004 -21.404521 -12.114963 -376.01776 0 1483900 -376.01805 -376.01805 0.37782995 -2.5809771 1.5543983 2.1600687 -376.01805 0 1484000 -376.01806 -376.01806 -2.1682506 -2.3925325 -2.165622 -1.9465973 -376.01806 0 1484100 -376.01806 -376.01806 0.061658306 0.091793392 -0.013391849 0.10657338 -376.01806 0 1484103 -376.01806 -376.01806 -0.0022767841 -0.018281542 0.00074940059 0.010701789 -376.01806 0 Loop time of 0.483236 on 1 procs for 418 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.878777374 -376.018060512 -376.018060512 Force two-norm initial, final = 3.90733 3.64707e-05 Force max component initial, final = 3.58247 2.37869e-05 Final line search alpha, max atom move = 1 2.37869e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43892 | 0.43892 | 0.43892 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093675 | 0.0093675 | 0.0093675 | 0.0 | 1.94 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.15 Other | | 0.03412 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484103 -375.79914 -375.79914 752.59957 -73.848629 281.41832 2050.229 -375.79914 0 1484200 -375.90265 -375.90265 4.8382317 4.2038998 -0.11865591 10.429451 -375.90265 0 1484300 -375.9029 -375.9029 -0.27194178 3.073174 -3.0992442 -0.78975524 -375.9029 0 1484400 -375.9029 -375.9029 -0.0015253011 -0.0083049035 -0.00048525225 0.0042142524 -375.9029 0 1484500 -375.9029 -375.9029 -1.0681128e-06 -2.1906186e-06 6.2205314e-06 -7.2342514e-06 -375.9029 0 1484600 -375.9029 -375.9029 6.1377457e-09 5.153588e-09 1.3329269e-08 -6.9620021e-11 -375.9029 0 1484700 -375.9029 -375.9029 -9.3575473e-09 -1.0108821e-08 -1.2478344e-08 -5.4854775e-09 -375.9029 0 1484704 -375.9029 -375.9029 -3.3406928e-09 -3.4830221e-09 -3.3486505e-09 -3.1904057e-09 -375.9029 0 Loop time of 0.695195 on 1 procs for 601 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 = -375.799135987 -375.902901393 -375.902901393 Force two-norm initial, final = 2.99219 7.9434e-12 Force max component initial, final = 2.66576 4.53188e-12 Final line search alpha, max atom move = 1 4.53188e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63253 | 0.63253 | 0.63253 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013327 | 0.013327 | 0.013327 | 0.0 | 1.92 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.10 Other | | 0.04853 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484704 -375.66852 -375.66852 699.83609 486.1165 143.43755 1469.9542 -375.66852 0 1484800 -375.75134 -375.75134 -26.240174 -35.701454 -23.753164 -19.265903 -375.75134 0 1484900 -375.75144 -375.75144 -0.45896023 -13.078091 7.6590299 4.0421802 -375.75144 0 1485000 -375.75144 -375.75144 0.081966696 -0.046437883 0.28605925 0.0062787236 -375.75144 0 1485033 -375.75144 -375.75144 -0.083363856 -0.03886861 -0.11582155 -0.095401411 -375.75144 0 Loop time of 0.376676 on 1 procs for 329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.668518333 -375.751439244 -375.751439244 Force two-norm initial, final = 2.28881 0.000204193 Force max component initial, final = 1.9128 0.00015094 Final line search alpha, max atom move = 1 0.00015094 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34231 | 0.34231 | 0.34231 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073063 | 0.0073063 | 0.0073063 | 0.0 | 1.94 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.10 Other | | 0.0266 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485033 -375.43265 -375.43265 420.41705 758.95683 -12.355045 514.64937 -375.43265 0 1485100 -375.52943 -375.52943 68.442914 137.16346 55.747751 12.417536 -375.52943 0 1485200 -375.52984 -375.52984 0.40425045 3.4239885 -3.9350981 1.7238609 -375.52984 0 1485300 -375.52988 -375.52988 0.84564366 1.333865 -0.46679673 1.6698628 -375.52988 0 1485400 -375.52988 -375.52988 0.069639685 0.017520906 -0.031245026 0.22264317 -375.52988 0 1485500 -375.52988 -375.52988 -0.00022510925 -0.00027178317 -0.00011309274 -0.00029045183 -375.52988 0 1485600 -375.52988 -375.52988 1.3542679e-09 -3.930709e-07 8.5677544e-08 3.1145616e-07 -375.52988 0 1485700 -375.52988 -375.52988 1.7160168e-09 9.3197641e-09 -6.1355444e-09 1.9638307e-09 -375.52988 0 1485703 -375.52988 -375.52988 4.3526999e-09 1.1024026e-08 -8.0288337e-09 1.0062908e-08 -375.52988 0 Loop time of 0.779305 on 1 procs for 670 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 = -375.432653747 -375.529882489 -375.529882489 Force two-norm initial, final = 1.47982 2.92079e-11 Force max component initial, final = 0.98893 1.43487e-11 Final line search alpha, max atom move = 1 1.43487e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7094 | 0.7094 | 0.7094 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 1.99 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.10 Other | | 0.0535 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485703 -375.17337 -375.17337 450.0829 1201.3779 142.07227 6.7985257 -375.17337 0 1485800 -375.3512 -375.3512 -27.611836 -97.609798 28.14797 -13.37368 -375.3512 0 1485900 -375.35156 -375.35156 28.902477 15.767015 44.37964 26.560776 -375.35156 0 1486000 -375.35159 -375.35159 -0.80880567 -1.3387731 -1.4758574 0.38821352 -375.35159 0 1486100 -375.35159 -375.35159 0.001017269 0.022579433 -0.092963512 0.073435886 -375.35159 0 1486156 -375.35159 -375.35159 -0.00040058439 0.0010356076 -0.0053487751 0.0031114143 -375.35159 0 Loop time of 0.524538 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.173373637 -375.351585962 -375.351585962 Force two-norm initial, final = 1.88627 8.33121e-06 Force max component initial, final = 1.56606 6.97409e-06 Final line search alpha, max atom move = 1 6.97409e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47779 | 0.47779 | 0.47779 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009902 | 0.009902 | 0.009902 | 0.0 | 1.89 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.11 Other | | 0.03619 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17582 ave 17582 max 17582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17582 Ave neighs/atom = 151.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486156 -375.11265 -375.11265 50.085836 763.08772 19.920435 -632.75064 -375.11265 0 1486200 -375.24817 -375.24817 138.79865 163.60855 -141.50324 394.29063 -375.24817 0 1486300 -375.25026 -375.25026 2.9582414 0.88144023 -9.6658755 17.659159 -375.25026 0 1486400 -375.25032 -375.25032 -0.30758285 -0.23545351 0.29985094 -0.98714598 -375.25032 0 1486500 -375.25032 -375.25032 0.027885506 0.092643351 -0.044259145 0.035272312 -375.25032 0 1486600 -375.25032 -375.25032 0.00012842055 -9.2044556e-05 -6.3113875e-05 0.00054042008 -375.25032 0 1486700 -375.25032 -375.25032 3.1409515e-05 -4.6025349e-05 -0.00015552732 0.00029578122 -375.25032 0 1486800 -375.25032 -375.25032 4.8071824e-05 4.5873871e-06 7.1204261e-05 6.8423823e-05 -375.25032 0 1486900 -375.25032 -375.25032 -8.5499338e-08 8.4402927e-08 -1.4674073e-07 -1.9416021e-07 -375.25032 0 1487000 -375.25032 -375.25032 2.4120173e-08 3.5020638e-08 1.8793253e-08 1.8546629e-08 -375.25032 0 1487045 -375.25032 -375.25032 -6.7880454e-10 -3.4225041e-10 3.1427671e-10 -2.0084399e-09 -375.25032 0 Loop time of 1.03576 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.112653623 -375.2503169 -375.2503169 Force two-norm initial, final = 1.76205 5.06488e-12 Force max component initial, final = 0.995224 2.62002e-12 Final line search alpha, max atom move = 1 2.62002e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94416 | 0.94416 | 0.94416 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019304 | 0.019304 | 0.019304 | 0.0 | 1.86 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.10 Other | | 0.0711 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17582 ave 17582 max 17582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17582 Ave neighs/atom = 151.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487045 -375.09191 -375.09191 10.702643 1095.0726 21.063193 -1084.0278 -375.09191 0 1487100 -375.23952 -375.23952 -472.04905 -500.44203 -342.31341 -573.39172 -375.23952 0 1487200 -375.24596 -375.24596 2.9681103 -0.63287595 6.8772184 2.6599885 -375.24596 0 1487300 -375.24611 -375.24611 0.42798329 0.45632539 0.17808626 0.64953822 -375.24611 0 1487400 -375.24611 -375.24611 0.0040343122 1.587669e-05 0.0052527524 0.0068343077 -375.24611 0 1487500 -375.24611 -375.24611 5.0817538e-05 -8.1596223e-05 -0.0001919262 0.00042597503 -375.24611 0 1487600 -375.24611 -375.24611 2.9700642e-07 1.260218e-06 -2.5864985e-06 2.2172998e-06 -375.24611 0 1487700 -375.24611 -375.24611 1.012487e-09 2.3718949e-08 8.4147742e-09 -2.9096262e-08 -375.24611 0 1487800 -375.24611 -375.24611 6.4879568e-09 1.007644e-08 3.3653125e-11 9.3537774e-09 -375.24611 0 1487817 -375.24611 -375.24611 1.235686e-09 1.1534299e-09 1.5604984e-09 9.9312975e-10 -375.24611 0 Loop time of 0.8949 on 1 procs for 772 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 = -375.091910046 -375.246107258 -375.246107258 Force two-norm initial, final = 2.45515 4.17851e-12 Force max component initial, final = 1.42689 2.0304e-12 Final line search alpha, max atom move = 1 2.0304e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81491 | 0.81491 | 0.81491 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016941 | 0.016941 | 0.016941 | 0.0 | 1.89 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.10 Other | | 0.06199 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17590 ave 17590 max 17590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17590 Ave neighs/atom = 151.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487817 -375.16916 -375.16916 -360.86001 532.89169 140.58038 -1756.0521 -375.16916 0 1487900 -375.32483 -375.32483 -28.317926 -55.958073 -26.270233 -2.7254716 -375.32483 0 1488000 -375.32646 -375.32646 20.674033 23.298692 -23.978441 62.701849 -375.32646 0 1488100 -375.32663 -375.32663 -23.435124 -23.055702 -52.526522 5.2768533 -375.32663 0 1488200 -375.32665 -375.32665 -0.24862356 -0.75292693 0.013869505 -0.0068132517 -375.32665 0 1488300 -375.32665 -375.32665 -0.62108578 -0.67717969 -0.27544383 -0.91063382 -375.32665 0 1488400 -375.32665 -375.32665 -0.19363788 -0.20964346 -0.21301083 -0.15825934 -375.32665 0 1488500 -375.32665 -375.32665 -0.25447408 -0.174108 -0.23558221 -0.35373202 -375.32665 0 1488600 -375.32665 -375.32665 -0.00014614075 0.00072893578 -0.00012769453 -0.0010396635 -375.32665 0 1488700 -375.32665 -375.32665 -1.2790044e-05 -2.7836608e-06 -2.1165791e-05 -1.442068e-05 -375.32665 0 1488791 -375.32665 -375.32665 2.7366752e-07 1.0694228e-06 -2.3427336e-07 -1.414684e-08 -375.32665 0 Loop time of 1.14615 on 1 procs for 974 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 = -375.169156031 -375.326648046 -375.326648046 Force two-norm initial, final = 2.8575 1.82568e-09 Force max component initial, final = 2.28544 1.38763e-09 Final line search alpha, max atom move = 1 1.38763e-09 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0452 | 1.0452 | 1.0452 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 1.87 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.10 Other | | 0.07822 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17590 ave 17590 max 17590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17590 Ave neighs/atom = 151.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488791 -375.27344 -375.27344 -420.15799 593.4196 -10.761288 -1843.1323 -375.27344 0 1488800 -375.41029 -375.41029 -185.60721 595.7335 -1200.8989 48.343836 -375.41029 0 1488900 -375.45171 -375.45171 -104.21121 -101.56076 -221.37306 10.300196 -375.45171 0 1489000 -375.45426 -375.45426 -18.854674 1.4769015 -11.782854 -46.25807 -375.45426 0 1489100 -375.45447 -375.45447 -0.75014734 -3.6982259 3.2892336 -1.8414497 -375.45447 0 1489200 -375.45448 -375.45448 0.63851325 0.32602706 0.45548679 1.1340259 -375.45448 0 1489300 -375.45448 -375.45448 0.34295192 0.22077417 0.26009969 0.54798189 -375.45448 0 1489400 -375.45448 -375.45448 0.02984073 0.029407603 -0.018528224 0.07864281 -375.45448 0 1489500 -375.45448 -375.45448 0.011222375 0.0044895276 0.015945803 0.013231793 -375.45448 0 1489521 -375.45448 -375.45448 0.00043756448 -0.0098063462 -0.010604556 0.021723596 -375.45448 0 Loop time of 0.825649 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.273435421 -375.454475777 -375.454475777 Force two-norm initial, final = 2.97915 3.45072e-05 Force max component initial, final = 2.39251 2.82593e-05 Final line search alpha, max atom move = 1 2.82593e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71784 | 0.71784 | 0.71784 | 0.0 | 86.94 Neigh | 0.031164 | 0.031164 | 0.031164 | 0.0 | 3.77 Comm | 0.015911 | 0.015911 | 0.015911 | 0.0 | 1.93 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.09 Other | | 0.05981 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17818 ave 17818 max 17818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17818 Ave neighs/atom = 153.603 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489521 -375.41823 -375.41823 -248.95974 552.13863 4.2523559 -1303.2702 -375.41823 0 1489600 -375.63053 -375.63053 -87.868455 -143.32209 -179.72378 59.440503 -375.63053 0 1489700 -375.63402 -375.63402 -7.8862155 -54.169754 25.553186 4.9579218 -375.63402 0 1489800 -375.63414 -375.63414 0.97876195 4.1284488 -12.678143 11.48598 -375.63414 0 1489900 -375.63418 -375.63418 0.14053886 0.13011047 -0.4914731 0.78297923 -375.63418 0 1490000 -375.63418 -375.63418 0.092305352 0.038110594 0.14461636 0.094189104 -375.63418 0 1490100 -375.63418 -375.63418 0.03083215 0.053191413 0.020627853 0.018677184 -375.63418 0 1490200 -375.63418 -375.63418 0.012200434 -0.0040478578 0.018737373 0.021911785 -375.63418 0 1490300 -375.63418 -375.63418 -0.00067035834 -0.00053230342 -0.00084866924 -0.00063010236 -375.63418 0 1490400 -375.63418 -375.63418 -2.2570692e-06 -3.2836045e-06 -1.7227914e-06 -1.7648118e-06 -375.63418 0 1490500 -375.63418 -375.63418 2.1342397e-08 1.5811377e-08 3.2938256e-08 1.5277557e-08 -375.63418 0 1490600 -375.63418 -375.63418 -5.8397038e-10 -3.2543052e-10 -1.465634e-09 3.9153409e-11 -375.63418 0 1490629 -375.63418 -375.63418 -3.6217619e-10 -7.5544185e-10 1.0475254e-09 -1.3786121e-09 -375.63418 0 Loop time of 1.2491 on 1 procs for 1108 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 = -375.418225285 -375.634177643 -375.634177643 Force two-norm initial, final = 2.54818 3.04431e-12 Force max component initial, final = 1.68672 1.78522e-12 Final line search alpha, max atom move = 1 1.78522e-12 Iterations, force evaluations = 1108 2215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1412 | 1.1412 | 1.1412 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022492 | 0.022492 | 0.022492 | 0.0 | 1.80 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.10 Other | | 0.08399 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 152.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490629 -375.58943 -375.58943 83.576116 1017.309 -149.56929 -617.01135 -375.58943 0 1490700 -375.80809 -375.80809 -142.88827 -257.16724 -85.59166 -85.905908 -375.80809 0 1490800 -375.81048 -375.81048 34.520678 27.368597 46.759082 29.434354 -375.81048 0 1490900 -375.81068 -375.81068 -1.2431673 -1.3662439 -1.8080926 -0.55516548 -375.81068 0 1491000 -375.81068 -375.81068 -0.13794563 -0.085840636 -0.13328915 -0.19470712 -375.81068 0 1491100 -375.81068 -375.81068 -0.014402299 -0.011567993 -0.0025013826 -0.029137521 -375.81068 0 1491200 -375.81068 -375.81068 -0.0013629147 0.0014488033 -0.00010013077 -0.0054374167 -375.81068 0 1491300 -375.81068 -375.81068 -0.0003905177 -0.00047912764 -0.00021051888 -0.00048190659 -375.81068 0 1491400 -375.81068 -375.81068 -9.8036311e-07 -1.8479101e-06 -9.1514166e-07 -1.7803755e-07 -375.81068 0 1491475 -375.81068 -375.81068 -4.9163373e-09 -4.8502222e-09 -1.124104e-09 -8.7746857e-09 -375.81068 0 Loop time of 0.922544 on 1 procs for 846 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 = -375.589425663 -375.810682056 -375.810682056 Force two-norm initial, final = 2.3752 1.61191e-11 Force max component initial, final = 1.3154 1.13425e-11 Final line search alpha, max atom move = 1 1.13425e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84116 | 0.84116 | 0.84116 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017815 | 0.017815 | 0.017815 | 0.0 | 1.93 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.11 Other | | 0.06238 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17692 ave 17692 max 17692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17692 Ave neighs/atom = 152.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491475 -375.7717 -375.7717 43.34414 449.62117 -337.1767 17.587954 -375.7717 0 1491500 -375.99626 -375.99626 -173.90565 -79.770613 -165.19311 -276.75322 -375.99626 0 1491600 -376.01279 -376.01279 -52.164179 -84.895788 -25.934825 -45.661924 -376.01279 0 1491700 -376.01683 -376.01683 2.7445221 1.6001969 2.0825469 4.5508226 -376.01683 0 1491800 -376.01688 -376.01688 -4.9360988 -1.2573512 -3.8668291 -9.6841162 -376.01688 0 1491900 -376.01688 -376.01688 0.11480017 0.11846883 -0.029967203 0.25589888 -376.01688 0 1492000 -376.01688 -376.01688 0.050910628 -0.020680906 0.14010041 0.033312377 -376.01688 0 1492100 -376.01688 -376.01688 0.010705865 0.0062263329 0.03151252 -0.0056212567 -376.01688 0 1492200 -376.01688 -376.01688 0.00013743594 7.6561185e-05 0.0001095374 0.00022620924 -376.01688 0 1492300 -376.01688 -376.01688 -6.4651654e-07 -3.7566075e-06 1.2783087e-05 -1.0966029e-05 -376.01688 0 1492400 -376.01688 -376.01688 -4.5101485e-08 -1.0404231e-07 3.8523718e-08 -6.9785861e-08 -376.01688 0 1492443 -376.01688 -376.01688 8.6088336e-10 6.3431779e-11 4.2012874e-09 -1.6820691e-09 -376.01688 0 Loop time of 1.04872 on 1 procs for 968 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 = -375.771699992 -376.016879711 -376.016879711 Force two-norm initial, final = 1.96743 7.66475e-12 Force max component initial, final = 0.580765 5.43792e-12 Final line search alpha, max atom move = 1 5.43792e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94812 | 0.94812 | 0.94812 | 0.0 | 90.41 Neigh | 0.0096519 | 0.0096519 | 0.0096519 | 0.0 | 0.92 Comm | 0.019615 | 0.019615 | 0.019615 | 0.0 | 1.87 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.10 Other | | 0.07003 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 20 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492443 -376.01764 -376.01764 -248.94546 -815.47366 -367.69766 436.33494 -376.01764 0 1492500 -376.22329 -376.22329 -18.305062 9.0479252 -39.698051 -24.26506 -376.22329 0 1492600 -376.22626 -376.22626 -79.60415 -53.659023 -148.94444 -36.208982 -376.22626 0 1492700 -376.2265 -376.2265 -7.214263 -9.8213884 -6.6819158 -5.139485 -376.2265 0 1492800 -376.2265 -376.2265 -0.2671862 0.58976102 -0.44064784 -0.95067177 -376.2265 0 1492900 -376.2265 -376.2265 0.018251259 0.00030634107 0.022424262 0.032023172 -376.2265 0 1493000 -376.2265 -376.2265 7.2145921e-05 0.00029390685 -2.5519808e-05 -5.1949279e-05 -376.2265 0 1493100 -376.2265 -376.2265 6.2391536e-06 -7.569762e-07 7.950295e-06 1.1524142e-05 -376.2265 0 1493200 -376.2265 -376.2265 -3.8040174e-09 -8.0956047e-09 -4.9246514e-10 -2.8239825e-09 -376.2265 0 1493251 -376.2265 -376.2265 1.4939959e-08 3.5450238e-09 2.4224042e-08 1.705081e-08 -376.2265 0 Loop time of 0.928418 on 1 procs for 808 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 = -376.017635917 -376.226501291 -376.226501291 Force two-norm initial, final = 2.10023 4.30644e-11 Force max component initial, final = 1.05441 3.13053e-11 Final line search alpha, max atom move = 1 3.13053e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84656 | 0.84656 | 0.84656 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017597 | 0.017597 | 0.017597 | 0.0 | 1.90 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.11 Other | | 0.06308 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493251 -376.21997 -376.21997 93.214468 -554.21635 -215.78636 1049.6461 -376.21997 0 1493300 -376.39787 -376.39787 88.732824 121.6461 235.60701 -91.05464 -376.39787 0 1493400 -376.39945 -376.39945 -20.587227 -94.726839 -48.843387 81.808544 -376.39945 0 1493500 -376.39971 -376.39971 -0.87032056 -1.1115652 -0.015099267 -1.4842972 -376.39971 0 1493600 -376.39971 -376.39971 0.01410528 -0.025721936 0.10727528 -0.039237501 -376.39971 0 1493700 -376.39971 -376.39971 -0.0013795538 -0.0014685137 -0.004479159 0.0018090115 -376.39971 0 1493719 -376.39971 -376.39971 0.0010292105 0.0017111516 0.0020126335 -0.00063615361 -376.39971 0 Loop time of 0.535115 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.219967077 -376.399713059 -376.399713059 Force two-norm initial, final = 2.13922 7.54638e-06 Force max component initial, final = 1.35591 3.29171e-06 Final line search alpha, max atom move = 1 3.29171e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48672 | 0.48672 | 0.48672 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010294 | 0.010294 | 0.010294 | 0.0 | 1.92 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.10 Other | | 0.03745 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493719 -376.32267 -376.32267 22.039705 -1098.3782 -246.68638 1411.1837 -376.32267 0 1493800 -376.46598 -376.46598 -21.100714 -6.1646576 33.760359 -90.897843 -376.46598 0 1493900 -376.46654 -376.46654 -0.74971351 -0.51882127 -3.3041065 1.5737872 -376.46654 0 1494000 -376.46656 -376.46656 1.4381359 1.3804514 1.660134 1.2738223 -376.46656 0 1494100 -376.46657 -376.46657 0.041328996 0.1350313 0.039692536 -0.050736853 -376.46657 0 1494200 -376.46657 -376.46657 -0.00058322792 -0.0061521743 0.0012506087 0.0031518818 -376.46657 0 1494300 -376.46657 -376.46657 -1.175814e-05 3.8275779e-05 -3.2790318e-05 -4.075988e-05 -376.46657 0 1494400 -376.46657 -376.46657 -1.1784008e-07 3.0807711e-07 -3.903008e-07 -2.7129653e-07 -376.46657 0 1494498 -376.46657 -376.46657 -1.0787204e-09 -3.2770655e-10 -4.3285307e-09 1.420076e-09 -376.46657 0 Loop time of 0.979414 on 1 procs for 779 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 = -376.322669766 -376.466565489 -376.466565489 Force two-norm initial, final = 2.60541 8.51117e-12 Force max component initial, final = 1.82315 5.59766e-12 Final line search alpha, max atom move = 1 5.59766e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87083 | 0.87083 | 0.87083 | 0.0 | 88.91 Neigh | 0.021352 | 0.021352 | 0.021352 | 0.0 | 2.18 Comm | 0.019516 | 0.019516 | 0.019516 | 0.0 | 1.99 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.10 Other | | 0.06662 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17590 ave 17590 max 17590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17590 Ave neighs/atom = 151.638 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494498 -376.39721 -376.39721 62.045421 -1154.7657 -89.82647 1430.7285 -376.39721 0 1494500 -376.40413 -376.40413 538.92065 642.71451 753.42647 220.62096 -376.40413 0 1494600 -376.50402 -376.50402 119.32285 105.49552 41.14749 211.32555 -376.50402 0 1494700 -376.50488 -376.50488 -0.37317509 -3.2620045 3.2153244 -1.0728451 -376.50488 0 1494800 -376.50497 -376.50497 3.5603813 -1.2748361 5.30082 6.65516 -376.50497 0 1494900 -376.50498 -376.50498 0.91068347 2.7508639 -0.049441467 0.030627968 -376.50498 0 1495000 -376.50498 -376.50498 -0.10632554 -0.047853401 -0.097879041 -0.17324419 -376.50498 0 1495100 -376.50498 -376.50498 -0.13527634 -0.13797087 -0.24455773 -0.023300425 -376.50498 0 1495200 -376.50498 -376.50498 -0.04562699 -0.048019229 -0.029386995 -0.059474747 -376.50498 0 1495237 -376.50498 -376.50498 0.0018655485 -5.8350017e-05 -0.0031223027 0.0087772982 -376.50498 0 Loop time of 0.915349 on 1 procs for 739 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 = -376.397205628 -376.504984174 -376.504984174 Force two-norm initial, final = 2.53272 1.47802e-05 Force max component initial, final = 1.84941 1.13238e-05 Final line search alpha, max atom move = 1 1.13238e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8275 | 0.8275 | 0.8275 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016593 | 0.016593 | 0.016593 | 0.0 | 1.81 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.09 Other | | 0.07022 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495237 -376.48372 -376.48372 -0.0098075477 -1001.1057 62.406452 938.66979 -376.48372 0 1495300 -376.54397 -376.54397 -15.58791 -10.902763 -26.25344 -9.6075272 -376.54397 0 1495400 -376.54466 -376.54466 19.768922 30.981808 43.95783 -15.632873 -376.54466 0 1495500 -376.54471 -376.54471 1.5748738 -0.78178134 -2.3160367 7.8224394 -376.54471 0 1495600 -376.54471 -376.54471 0.33444272 0.32501246 1.0328312 -0.35451546 -376.54471 0 1495700 -376.54471 -376.54471 0.00048354673 -0.0029199274 -0.0013131645 0.0056837321 -376.54471 0 1495770 -376.54471 -376.54471 -0.00083113215 -0.00021294024 -0.00036370742 -0.0019167488 -376.54471 0 Loop time of 0.65344 on 1 procs for 533 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 = -376.483720254 -376.544708892 -376.544708892 Force two-norm initial, final = 1.94701 3.79861e-06 Force max component initial, final = 1.29231 2.46798e-06 Final line search alpha, max atom move = 1 2.46798e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58192 | 0.58192 | 0.58192 | 0.0 | 89.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014285 | 0.014285 | 0.014285 | 0.0 | 2.19 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.10 Other | | 0.05647 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495770 -376.55374 -376.55374 -379.82447 -966.1655 -94.494264 -78.813661 -376.55374 0 1495800 -376.59754 -376.59754 -3.396174 13.065463 -6.7829156 -16.47107 -376.59754 0 1495900 -376.59936 -376.59936 14.175029 44.348947 -23.049815 21.225954 -376.59936 0 1496000 -376.59945 -376.59945 -2.5751769 -2.2643471 -4.9484368 -0.51274666 -376.59945 0 1496100 -376.59945 -376.59945 -0.29784499 -0.41605908 -0.52019364 0.042717759 -376.59945 0 1496200 -376.59945 -376.59945 0.0010043885 1.862051e-05 0.0013387827 0.0016557622 -376.59945 0 1496260 -376.59945 -376.59945 1.1810831e-05 2.446431e-05 -3.4966863e-05 4.5935045e-05 -376.59945 0 Loop time of 0.572245 on 1 procs for 490 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 = -376.553737859 -376.599454125 -376.599454125 Force two-norm initial, final = 1.50654 1.43955e-07 Force max component initial, final = 1.24591 5.91142e-08 Final line search alpha, max atom move = 1 5.91142e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52141 | 0.52141 | 0.52141 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01061 | 0.01061 | 0.01061 | 0.0 | 1.85 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.11 Other | | 0.03949 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496260 -376.67021 -376.67021 217.15072 1046.7702 -40.663417 -354.65464 -376.67021 0 1496300 -376.70466 -376.70466 -36.851459 -99.400411 -53.059824 41.90586 -376.70466 0 1496400 -376.70533 -376.70533 -3.0147952 6.1063191 -4.9043077 -10.246397 -376.70533 0 1496500 -376.70534 -376.70534 -0.094759676 0.27819838 -0.43698853 -0.12548888 -376.70534 0 1496600 -376.70534 -376.70534 -0.043030358 -0.11343316 0.0043906093 -0.020048525 -376.70534 0 1496700 -376.70534 -376.70534 -0.00091944255 -0.00099203943 -0.0014422421 -0.00032404613 -376.70534 0 1496800 -376.70534 -376.70534 -7.0210918e-07 -8.9997845e-07 -3.0983353e-06 1.8919862e-06 -376.70534 0 1496900 -376.70534 -376.70534 -3.3334729e-08 -3.4424313e-08 5.9115421e-08 -1.2469529e-07 -376.70534 0 1496971 -376.70534 -376.70534 4.1981553e-09 4.4614053e-09 4.6568036e-09 3.4762571e-09 -376.70534 0 Loop time of 0.85149 on 1 procs for 711 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.670209112 -376.705335205 -376.705335205 Force two-norm initial, final = 1.64123 1.0239e-11 Force max component initial, final = 1.348 6.00093e-12 Final line search alpha, max atom move = 1 6.00093e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77258 | 0.77258 | 0.77258 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016226 | 0.016226 | 0.016226 | 0.0 | 1.91 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.10 Other | | 0.06167 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17748 ave 17748 max 17748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17748 Ave neighs/atom = 153 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496971 -376.76785 -376.76785 -455.52788 449.85937 -185.69979 -1630.7432 -376.76785 0 1497000 -376.81586 -376.81586 18.142188 13.485052 -57.439762 98.381275 -376.81586 0 1497100 -376.81842 -376.81842 -4.4314125 -5.5619958 4.44838 -12.180622 -376.81842 0 1497200 -376.81848 -376.81848 0.41623679 1.5451908 -0.25423994 -0.042240455 -376.81848 0 1497300 -376.81848 -376.81848 -0.1046809 -0.40915644 0.19801009 -0.10289634 -376.81848 0 1497400 -376.81848 -376.81848 -7.5762041e-05 -0.0022121371 0.00064009044 0.0013447606 -376.81848 0 1497500 -376.81848 -376.81848 3.8766099e-06 4.1190272e-06 4.3233018e-06 3.1875006e-06 -376.81848 0 1497543 -376.81848 -376.81848 2.0130955e-07 1.5233875e-06 -2.387577e-06 1.4681181e-06 -376.81848 0 Loop time of 0.678843 on 1 procs for 572 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 = -376.767853668 -376.818476888 -376.818476888 Force two-norm initial, final = 2.3304 4.14184e-09 Force max component initial, final = 2.10034 3.07062e-09 Final line search alpha, max atom move = 1 3.07062e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60745 | 0.60745 | 0.60745 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012598 | 0.012598 | 0.012598 | 0.0 | 1.86 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.10 Other | | 0.058 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17790 ave 17790 max 17790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17790 Ave neighs/atom = 153.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497543 -376.76267 -376.76267 158.08513 2090.7694 120.48583 -1736.9998 -376.76267 0 1497600 -376.89197 -376.89197 -54.189621 -216.42517 288.08949 -234.23318 -376.89197 0 1497700 -376.9062 -376.9062 -6.1422822 33.08012 -40.287951 -11.219016 -376.9062 0 1497800 -376.90765 -376.90765 30.570312 66.668204 36.922023 -11.87929 -376.90765 0 1497900 -376.90772 -376.90772 -0.12542015 0.24610476 -1.1369831 0.51461788 -376.90772 0 1498000 -376.90772 -376.90772 0.67939774 0.60890268 2.1635597 -0.73426915 -376.90772 0 1498100 -376.90772 -376.90772 0.44701812 0.56940876 0.084544729 0.68710088 -376.90772 0 1498200 -376.90772 -376.90772 0.13030469 0.31698928 0.041805672 0.032119123 -376.90772 0 1498257 -376.90772 -376.90772 -0.020644556 -0.016833209 -0.030126191 -0.014974269 -376.90772 0 Loop time of 0.951709 on 1 procs for 714 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 = -376.762672982 -376.907720065 -376.907720065 Force two-norm initial, final = 3.60533 8.43064e-05 Force max component initial, final = 2.68933 3.86797e-05 Final line search alpha, max atom move = 1 3.86797e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83149 | 0.83149 | 0.83149 | 0.0 | 87.37 Neigh | 0.039539 | 0.039539 | 0.039539 | 0.0 | 4.15 Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 1.92 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.09 Other | | 0.06143 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 Neighbor list builds = 76 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498257 -376.73253 -376.73253 568.0516 2818.3537 193.1769 -1307.3757 -376.73253 0 1498300 -376.94153 -376.94153 -48.006707 48.571764 -41.839837 -150.75205 -376.94153 0 1498400 -376.95157 -376.95157 4.8049689 47.150348 33.198949 -65.93439 -376.95157 0 1498500 -376.95497 -376.95497 15.857778 27.736847 23.040788 -3.204303 -376.95497 0 1498600 -376.95502 -376.95502 1.5641163 -0.35200905 2.5133841 2.530974 -376.95502 0 1498700 -376.95503 -376.95503 0.28289793 0.025313776 0.44710863 0.3762714 -376.95503 0 1498800 -376.95503 -376.95503 0.14657727 -0.030690925 0.43886332 0.031559429 -376.95503 0 1498900 -376.95503 -376.95503 0.043789164 -0.023775033 0.15489662 0.00024590442 -376.95503 0 1499000 -376.95503 -376.95503 0.0045333153 0.004045666 0.0033895802 0.0061646996 -376.95503 0 1499053 -376.95503 -376.95503 -5.7083196e-06 2.4722421e-05 -4.3094584e-06 -3.7537922e-05 -376.95503 0 Loop time of 0.976637 on 1 procs for 796 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 = -376.732530408 -376.955028039 -376.955028039 Force two-norm initial, final = 4.15857 3.46549e-07 Force max component initial, final = 3.62128 1.18517e-07 Final line search alpha, max atom move = 1 1.18517e-07 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.853 | 0.853 | 0.853 | 0.0 | 87.34 Neigh | 0.040712 | 0.040712 | 0.040712 | 0.0 | 4.17 Comm | 0.020397 | 0.020397 | 0.020397 | 0.0 | 2.09 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.001797 | 0.001797 | 0.001797 | 0.0 | 0.18 Other | | 0.06054 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 80 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499053 -376.53842 -376.53842 989.67989 3084.8299 184.02858 -299.81878 -376.53842 0 1499100 -376.82841 -376.82841 -219.08019 -498.19329 46.305839 -205.35313 -376.82841 0 1499200 -376.8488 -376.8488 77.729454 61.812595 91.745889 79.629878 -376.8488 0 1499300 -376.84906 -376.84906 14.585148 9.6959013 4.007771 30.051773 -376.84906 0 1499400 -376.88127 -376.88127 -10.152208 49.494652 97.003354 -176.95463 -376.88127 0 1499500 -376.88363 -376.88363 24.599337 29.558313 9.0572587 35.182439 -376.88363 0 1499600 -376.88365 -376.88365 0.88350219 0.32985584 1.6891529 0.63149787 -376.88365 0 1499700 -376.88366 -376.88366 0.062120915 -0.086867203 0.23474401 0.038485934 -376.88366 0 1499800 -376.88366 -376.88366 -0.00022140059 -0.0024715937 0.00068388347 0.0011235085 -376.88366 0 1499900 -376.88366 -376.88366 9.9722379e-08 9.8803015e-08 1.2290677e-07 7.7457356e-08 -376.88366 0 1500000 -376.88366 -376.88366 1.3961353e-09 -2.6206823e-09 -4.3218631e-09 1.1130951e-08 -376.88366 0 1500053 -376.88366 -376.88366 -3.8076041e-09 -9.6501895e-10 -6.689163e-09 -3.7686302e-09 -376.88366 0 Loop time of 1.45505 on 1 procs for 1000 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 = -376.538417341 -376.883655836 -376.883655836 Force two-norm initial, final = 4.26925 1.03866e-11 Force max component initial, final = 3.9598 8.60435e-12 Final line search alpha, max atom move = 1 8.60435e-12 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.292 | 1.292 | 1.292 | 0.0 | 88.79 Neigh | 0.047004 | 0.047004 | 0.047004 | 0.0 | 3.23 Comm | 0.023365 | 0.023365 | 0.023365 | 0.0 | 1.61 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.08 Other | | 0.09133 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17850 ave 17850 max 17850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17850 Ave neighs/atom = 153.879 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500053 -376.27675 -376.27675 1956.9572 2695.4015 981.51302 2193.9572 -376.27675 0 1500100 -376.59646 -376.59646 -133.52841 -243.95417 57.868089 -214.49916 -376.59646 0 1500200 -376.6153 -376.6153 206.38444 169.47247 277.55927 172.12159 -376.6153 0 1500300 -376.61686 -376.61686 1.0113054 12.020974 5.0939832 -14.081041 -376.61686 0 1500400 -376.61692 -376.61692 3.5930008 1.1139577 3.8867488 5.778296 -376.61692 0 1500500 -376.61693 -376.61693 -0.10945822 -0.016106054 -0.11253864 -0.19972997 -376.61693 0 1500600 -376.61693 -376.61693 -0.031645885 0.0070742774 -0.069406077 -0.032605856 -376.61693 0 1500618 -376.61693 -376.61693 -0.012105008 -0.019774862 -0.0048741128 -0.01166605 -376.61693 0 Loop time of 0.7708 on 1 procs for 565 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 = -376.276745826 -376.616934135 -376.616934135 Force two-norm initial, final = 5.00067 3.18334e-05 Force max component initial, final = 3.46224 2.54387e-05 Final line search alpha, max atom move = 1 2.54387e-05 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70358 | 0.70358 | 0.70358 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012531 | 0.012531 | 0.012531 | 0.0 | 1.63 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.09 Other | | 0.05391 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17968 ave 17968 max 17968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17968 Ave neighs/atom = 154.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500618 -375.91871 -375.91871 2032.6741 1420.1302 987.47399 3690.418 -375.91871 0 1500700 -376.37569 -376.37569 280.85434 -49.729959 289.86064 602.43235 -376.37569 0 1500800 -376.38663 -376.38663 -18.868344 -4.0887554 -34.753124 -17.763153 -376.38663 0 1500900 -376.38838 -376.38838 -12.840698 -10.170724 -7.2828918 -21.06848 -376.38838 0 1501000 -376.38845 -376.38845 -1.0460752 -1.1608081 -0.97027054 -1.0071469 -376.38845 0 1501100 -376.38846 -376.38846 1.578023 1.2225939 3.4292601 0.082214883 -376.38846 0 1501200 -376.38846 -376.38846 0.11948891 0.30493875 0.094045509 -0.040517527 -376.38846 0 1501300 -376.38846 -376.38846 0.012768376 0.031996444 -0.0038452132 0.010153896 -376.38846 0 1501331 -376.38846 -376.38846 -0.00080705705 -0.00025842559 -0.003187395 0.0010246494 -376.38846 0 Loop time of 0.922938 on 1 procs for 713 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 = -375.918707808 -376.388456555 -376.388456555 Force two-norm initial, final = 5.67593 4.91998e-06 Force max component initial, final = 4.75006 4.11168e-06 Final line search alpha, max atom move = 1 4.11168e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8064 | 0.8064 | 0.8064 | 0.0 | 87.37 Neigh | 0.042533 | 0.042533 | 0.042533 | 0.0 | 4.61 Comm | 0.016803 | 0.016803 | 0.016803 | 0.0 | 1.82 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.10 Other | | 0.05611 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17692 ave 17692 max 17692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17692 Ave neighs/atom = 152.517 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501331 -375.89315 -375.89315 1334.0621 78.879826 372.62059 3550.6858 -375.89315 0 1501400 -376.19858 -376.19858 61.994266 172.05481 268.96891 -255.04092 -376.19858 0 1501500 -376.21242 -376.21242 -197.20617 -231.81143 -185.49393 -174.31316 -376.21242 0 1501600 -376.22882 -376.22882 9.6803598 18.423946 -19.003024 29.620156 -376.22882 0 1501700 -376.22922 -376.22922 7.7543129 14.398815 0.43973698 8.4243869 -376.22922 0 1501800 -376.22927 -376.22927 0.060892347 0.33713804 -1.0751087 0.92064772 -376.22927 0 1501900 -376.22927 -376.22927 0.90169683 -0.039851254 1.4542575 1.2906843 -376.22927 0 1502000 -376.22927 -376.22927 0.041007589 0.064991286 0.022539805 0.035491676 -376.22927 0 1502100 -376.22927 -376.22927 0.00017315634 -0.0012780864 0.00012427828 0.0016732771 -376.22927 0 1502200 -376.22927 -376.22927 -3.5453106e-07 -9.3035044e-07 9.8435801e-07 -1.1176008e-06 -376.22927 0 1502253 -376.22927 -376.22927 -3.3588318e-08 -1.9864053e-08 -4.19789e-08 -3.8922002e-08 -376.22927 0 Loop time of 1.14462 on 1 procs for 922 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 = -375.893147445 -376.229267299 -376.229267299 Force two-norm initial, final = 5.05325 9.40809e-11 Force max component initial, final = 4.57978 5.44317e-11 Final line search alpha, max atom move = 1 5.44317e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 89.18 Neigh | 0.026824 | 0.026824 | 0.026824 | 0.0 | 2.34 Comm | 0.021348 | 0.021348 | 0.021348 | 0.0 | 1.87 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.10 Other | | 0.07426 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17652 ave 17652 max 17652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17652 Ave neighs/atom = 152.172 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502253 -375.9474 -375.9474 927.04336 -318.66142 95.124846 3004.6666 -375.9474 0 1502300 -376.12503 -376.12503 74.669068 -48.401433 320.7139 -48.305263 -376.12503 0 1502400 -376.12835 -376.12835 -1.6661399 16.970998 -20.371188 -1.5982297 -376.12835 0 1502500 -376.12859 -376.12859 -1.0318693 -2.5912099 0.73877558 -1.2431736 -376.12859 0 1502600 -376.1286 -376.1286 1.0219251 3.0658922 -0.79576261 0.79564568 -376.1286 0 1502700 -376.1286 -376.1286 0.036496571 0.097875745 0.00048393779 0.011130029 -376.1286 0 1502800 -376.1286 -376.1286 0.05756128 0.096793378 -0.085674635 0.1615651 -376.1286 0 1502900 -376.1286 -376.1286 0.055856283 0.030372598 0.1144344 0.022761854 -376.1286 0 1502908 -376.1286 -376.1286 0.039896846 0.05324191 0.03785265 0.028595977 -376.1286 0 Loop time of 0.77632 on 1 procs for 655 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 = -375.947399952 -376.128604238 -376.128604238 Force two-norm initial, final = 4.24452 0.000125457 Force max component initial, final = 3.8946 6.92576e-05 Final line search alpha, max atom move = 1 6.92576e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70987 | 0.70987 | 0.70987 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013837 | 0.013837 | 0.013837 | 0.0 | 1.78 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.10 Other | | 0.05168 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 151.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502908 -375.88936 -375.88936 743.76945 -407.92686 92.673251 2546.562 -375.88936 0 1503000 -376.0214 -376.0214 11.867918 33.564358 -13.667891 15.707286 -376.0214 0 1503100 -376.02183 -376.02183 -22.502567 -25.183188 -34.933187 -7.3913256 -376.02183 0 1503200 -376.02191 -376.02191 -0.72780585 -0.028495889 -0.30324844 -1.8516732 -376.02191 0 1503300 -376.02191 -376.02191 -0.010203833 0.050999203 -0.058121467 -0.023489236 -376.02191 0 1503400 -376.02191 -376.02191 -0.014586557 -0.022114454 -0.017598665 -0.0040465536 -376.02191 0 1503449 -376.02191 -376.02191 0.00055199084 0.00056874688 0.00044282616 0.00064439949 -376.02191 0 Loop time of 0.62821 on 1 procs for 541 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 = -375.889362709 -376.021909764 -376.021909764 Force two-norm initial, final = 3.6568 1.49499e-06 Force max component initial, final = 3.30689 8.35937e-07 Final line search alpha, max atom move = 1 8.35937e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57093 | 0.57093 | 0.57093 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0112 | 0.0112 | 0.0112 | 0.0 | 1.78 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.10 Other | | 0.04534 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17544 Ave neighs/atom = 151.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503449 -375.80939 -375.80939 676.59308 -94.812677 241.35784 1883.2341 -375.80939 0 1503500 -375.90023 -375.90023 -15.05088 -14.9905 -6.1319795 -24.030161 -375.90023 0 1503600 -375.90065 -375.90065 0.19661189 -7.1720703 21.342935 -13.581029 -375.90065 0 1503700 -375.90071 -375.90071 -1.31006 -1.9661436 -0.56573447 -1.398302 -375.90071 0 1503800 -375.90071 -375.90071 -0.010676472 -0.0059200682 -0.020076044 -0.0060333047 -375.90071 0 1503900 -375.90071 -375.90071 -4.2228942e-05 -0.00013619234 6.2648293e-07 8.8790329e-06 -375.90071 0 1504000 -375.90071 -375.90071 2.7773563e-08 -1.7382651e-06 4.6225762e-07 1.3593281e-06 -375.90071 0 1504100 -375.90071 -375.90071 6.3304252e-09 8.6899954e-09 7.5882256e-10 9.5424577e-09 -375.90071 0 1504200 -375.90071 -375.90071 -2.8505545e-09 -3.5977841e-09 -1.4869509e-09 -3.4669286e-09 -375.90071 0 1504229 -375.90071 -375.90071 -3.7738953e-09 2.3860304e-09 -7.2740102e-09 -6.4337062e-09 -375.90071 0 Loop time of 1.06503 on 1 procs for 780 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.809387703 -375.900706847 -375.900706847 Force two-norm initial, final = 2.75603 1.31115e-11 Force max component initial, final = 2.44811 9.4654e-12 Final line search alpha, max atom move = 1 9.4654e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96302 | 0.96302 | 0.96302 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027348 | 0.027348 | 0.027348 | 0.0 | 2.57 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.09 Other | | 0.07354 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504229 -375.65018 -375.65018 498.89837 239.49061 52.068032 1205.1365 -375.65018 0 1504300 -375.72142 -375.72142 46.699569 80.626351 -24.599288 84.071645 -375.72142 0 1504400 -375.72174 -375.72174 -29.478691 -28.514989 -27.908865 -32.012218 -375.72174 0 1504500 -375.72177 -375.72177 -0.14568563 0.0086714767 -0.33037679 -0.11535157 -375.72177 0 1504600 -375.72177 -375.72177 0.10034034 0.11064454 0.071670979 0.11870549 -375.72177 0 1504700 -375.72177 -375.72177 -0.0012042278 -0.0015386092 -0.00061332513 -0.001460749 -375.72177 0 1504775 -375.72177 -375.72177 0.0011339766 0.0019363878 0.0016859276 -0.00022038557 -375.72177 0 Loop time of 0.652643 on 1 procs for 546 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 = -375.650178932 -375.721766596 -375.721766596 Force two-norm initial, final = 1.8626 3.40128e-06 Force max component initial, final = 1.56816 2.52002e-06 Final line search alpha, max atom move = 1 2.52002e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59566 | 0.59566 | 0.59566 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011733 | 0.011733 | 0.011733 | 0.0 | 1.80 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.10 Other | | 0.04448 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17554 ave 17554 max 17554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17554 Ave neighs/atom = 151.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504775 -375.38021 -375.38021 317.27802 672.19558 30.364254 249.27422 -375.38021 0 1504800 -375.47457 -375.47457 305.89197 244.96695 222.07274 450.63622 -375.47457 0 1504900 -375.48681 -375.48681 -2.0512631 -2.3147545 0.47335501 -4.31239 -375.48681 0 1505000 -375.48691 -375.48691 0.77528268 0.0071791695 0.32420714 1.9944617 -375.48691 0 1505100 -375.48691 -375.48691 0.11635797 0.050896509 0.20560979 0.092567595 -375.48691 0 1505200 -375.48691 -375.48691 4.211356e-06 4.4074367e-05 3.8148935e-05 -6.9589234e-05 -375.48691 0 1505300 -375.48691 -375.48691 8.8615023e-07 5.5713732e-07 1.177922e-06 9.2339136e-07 -375.48691 0 1505400 -375.48691 -375.48691 1.5163398e-08 1.1044153e-08 1.8394945e-08 1.6051095e-08 -375.48691 0 1505451 -375.48691 -375.48691 3.1164244e-10 -2.3279526e-09 7.3335739e-09 -4.070694e-09 -375.48691 0 Loop time of 0.77248 on 1 procs for 676 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 = -375.380207747 -375.486912004 -375.486912004 Force two-norm initial, final = 1.25782 1.32249e-11 Force max component initial, final = 0.875601 9.55172e-12 Final line search alpha, max atom move = 1 9.55172e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70478 | 0.70478 | 0.70478 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014321 | 0.014321 | 0.014321 | 0.0 | 1.85 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.10 Other | | 0.05247 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17564 ave 17564 max 17564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17564 Ave neighs/atom = 151.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505451 -375.17119 -375.17119 451.5792 1206.4565 220.19272 -71.911583 -375.17119 0 1505500 -375.34829 -375.34829 53.468452 17.038845 24.725528 118.64098 -375.34829 0 1505600 -375.35141 -375.35141 -15.200859 -26.991817 11.455994 -30.066755 -375.35141 0 1505700 -375.35161 -375.35161 4.1261506 1.5984524 5.7380684 5.0419309 -375.35161 0 1505800 -375.35161 -375.35161 0.076534173 0.10102321 0.051074566 0.077504743 -375.35161 0 1505900 -375.35161 -375.35161 0.0062827782 0.0077738379 0.0060014515 0.0050730453 -375.35161 0 1506000 -375.35161 -375.35161 0.00014052738 0.0001515626 0.00014151229 0.00012850724 -375.35161 0 1506100 -375.35161 -375.35161 1.0566655e-05 9.4002369e-06 1.40533e-05 8.2464283e-06 -375.35161 0 1506187 -375.35161 -375.35161 -1.346704e-07 -1.5795356e-07 -1.3841159e-07 -1.0764605e-07 -375.35161 0 Loop time of 0.889559 on 1 procs for 736 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 = -375.171186544 -375.35161214 -375.35161214 Force two-norm initial, final = 1.92189 3.08703e-10 Force max component initial, final = 1.57138 2.05618e-10 Final line search alpha, max atom move = 1 2.05618e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80874 | 0.80874 | 0.80874 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015178 | 0.015178 | 0.015178 | 0.0 | 1.71 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.09 Other | | 0.06466 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17582 ave 17582 max 17582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17582 Ave neighs/atom = 151.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506187 -375.16583 -375.16583 -115.41112 592.1023 73.233502 -1011.5692 -375.16583 0 1506200 -375.27214 -375.27214 -612.92721 -562.7615 -921.66255 -354.35757 -375.27214 0 1506300 -375.2917 -375.2917 -11.834709 -0.23716097 -32.846457 -2.4205101 -375.2917 0 1506400 -375.29188 -375.29188 1.2630366 -6.2710981 0.17091327 9.8892947 -375.29188 0 1506500 -375.2919 -375.2919 -0.3590174 -3.2312694 1.1529244 1.0012929 -375.2919 0 1506600 -375.2919 -375.2919 0.098301623 0.061780765 0.13102548 0.10209863 -375.2919 0 1506700 -375.2919 -375.2919 -0.00049279128 -8.7791246e-05 0.00080029801 -0.0021908806 -375.2919 0 1506756 -375.2919 -375.2919 5.8540268e-05 8.8763002e-05 9.2952875e-06 7.7562514e-05 -375.2919 0 Loop time of 0.818736 on 1 procs for 569 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 = -375.165828638 -375.291897197 -375.291897197 Force two-norm initial, final = 1.93107 1.77676e-07 Force max component initial, final = 1.31799 1.15483e-07 Final line search alpha, max atom move = 1 1.15483e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69997 | 0.69997 | 0.69997 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027494 | 0.027494 | 0.027494 | 0.0 | 3.36 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.08 Other | | 0.09048 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17588 ave 17588 max 17588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17588 Ave neighs/atom = 151.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506756 -375.19582 -375.19582 40.728584 1203.8321 211.41444 -1293.0607 -375.19582 0 1506800 -375.33611 -375.33611 73.93985 79.333752 62.94662 79.539176 -375.33611 0 1506900 -375.34233 -375.34233 5.5238891 5.9444503 9.6951176 0.93209942 -375.34233 0 1507000 -375.34244 -375.34244 -1.4963206 -1.7094795 0.68921677 -3.4686992 -375.34244 0 1507100 -375.34245 -375.34245 -0.11313428 -0.45495681 -1.1471268 1.2626808 -375.34245 0 1507200 -375.34245 -375.34245 0.52206661 0.73878332 0.64152094 0.18589556 -375.34245 0 1507300 -375.34245 -375.34245 0.19458834 0.069547725 0.33044321 0.18377408 -375.34245 0 1507400 -375.34245 -375.34245 0.074861281 0.06675649 -0.059843992 0.21767135 -375.34245 0 1507500 -375.34245 -375.34245 0.012532278 0.035127964 0.027846175 -0.025377304 -375.34245 0 1507600 -375.34245 -375.34245 -0.0014834369 0.0066794643 -0.0082842465 -0.0028455285 -375.34245 0 1507700 -375.34245 -375.34245 1.2435558e-05 -5.8284832e-07 4.6658224e-05 -8.7687016e-06 -375.34245 0 1507752 -375.34245 -375.34245 3.1248587e-06 1.1525204e-06 -2.1091918e-06 1.0331247e-05 -375.34245 0 Loop time of 1.2717 on 1 procs for 996 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 = -375.195815401 -375.342452719 -375.342452719 Force two-norm initial, final = 2.70102 2.27653e-08 Force max component initial, final = 1.68246 1.34798e-08 Final line search alpha, max atom move = 1 1.34798e-08 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.156 | 1.156 | 1.156 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020994 | 0.020994 | 0.020994 | 0.0 | 1.65 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.09 Other | | 0.09335 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17606 ave 17606 max 17606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17606 Ave neighs/atom = 151.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507752 -375.32811 -375.32811 -546.53675 436.69764 266.31941 -2342.6273 -375.32811 0 1507800 -375.47973 -375.47973 103.35935 -3.0334736 122.70025 190.41126 -375.47973 0 1507900 -375.48597 -375.48597 -0.36485687 16.187061 -6.6652782 -10.616353 -375.48597 0 1508000 -375.48617 -375.48617 -4.1611439 -20.845524 6.6390129 1.7230791 -375.48617 0 1508100 -375.4862 -375.4862 -1.6728126 -0.84244952 -1.2152322 -2.9607561 -375.4862 0 1508200 -375.4862 -375.4862 -0.43820279 -0.13289121 -1.1390104 -0.042706795 -375.4862 0 1508300 -375.4862 -375.4862 -0.70764875 -0.61424887 -0.20561095 -1.3030864 -375.4862 0 1508400 -375.4862 -375.4862 -0.24593826 -0.059912082 -0.56123321 -0.11666948 -375.4862 0 1508500 -375.4862 -375.4862 0.0039062177 -0.15082293 0.0051486687 0.15739292 -375.4862 0 1508600 -375.4862 -375.4862 -0.00064410103 -0.00079708789 -0.00072988636 -0.00040532886 -375.4862 0 1508700 -375.4862 -375.4862 -1.2561341e-06 -1.322766e-06 9.3787628e-07 -3.3835127e-06 -375.4862 0 1508800 -375.4862 -375.4862 -8.7751875e-09 1.5940354e-09 -2.2805291e-08 -5.1143064e-09 -375.4862 0 1508845 -375.4862 -375.4862 1.9716941e-08 -7.8281885e-08 1.810901e-08 1.193237e-07 -375.4862 0 Loop time of 1.32653 on 1 procs for 1093 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 = -375.328113913 -375.48619706 -375.48619706 Force two-norm initial, final = 3.47111 1.9488e-10 Force max component initial, final = 3.04214 1.55333e-10 Final line search alpha, max atom move = 1 1.55333e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1766 | 1.1766 | 1.1766 | 0.0 | 88.70 Neigh | 0.03625 | 0.03625 | 0.03625 | 0.0 | 2.73 Comm | 0.025609 | 0.025609 | 0.025609 | 0.0 | 1.93 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.10 Other | | 0.08658 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2573 ave 2573 max 2573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508845 -375.45243 -375.45243 -387.76383 648.76605 121.54443 -1933.602 -375.45243 0 1508900 -375.63494 -375.63494 -49.712457 -161.11006 163.2342 -151.26151 -375.63494 0 1509000 -375.64172 -375.64172 -6.9511804 -5.6458785 -7.5457906 -7.6618721 -375.64172 0 1509100 -375.64236 -375.64236 -1.6442146 -3.8376034 -3.2900562 2.1950157 -375.64236 0 1509200 -375.64237 -375.64237 -0.027085074 -0.060042604 0.22908258 -0.2502952 -375.64237 0 1509300 -375.64237 -375.64237 -0.11578866 -0.16096843 -0.13701833 -0.049379238 -375.64237 0 1509400 -375.64237 -375.64237 -0.0013965526 0.0095656761 -0.0027185048 -0.011036829 -375.64237 0 1509500 -375.64237 -375.64237 -0.0011677581 -0.00046832618 0.00086848432 -0.0039034325 -375.64237 0 1509600 -375.64237 -375.64237 -5.7525584e-06 -8.2828219e-06 8.307627e-06 -1.728248e-05 -375.64237 0 1509700 -375.64237 -375.64237 -6.2221403e-09 -1.4690175e-08 -7.2231953e-09 3.2469494e-09 -375.64237 0 1509788 -375.64237 -375.64237 -2.0153169e-09 -1.4261989e-09 -2.1099802e-09 -2.5097716e-09 -375.64237 0 Loop time of 1.23808 on 1 procs for 943 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 = -375.452431989 -375.642367491 -375.642367491 Force two-norm initial, final = 3.12072 5.89344e-12 Force max component initial, final = 2.50364 3.25465e-12 Final line search alpha, max atom move = 1 3.25465e-12 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.12 | 1.12 | 1.12 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019992 | 0.019992 | 0.019992 | 0.0 | 1.61 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.09 Other | | 0.09673 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17670 ave 17670 max 17670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17670 Ave neighs/atom = 152.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509788 -375.60798 -375.60798 -82.861176 837.65266 -48.139878 -1038.0963 -375.60798 0 1509800 -375.78642 -375.78642 -142.45901 -39.678288 -512.22398 124.52523 -375.78642 0 1509900 -375.82075 -375.82075 -56.135231 -123.07477 -17.262552 -28.06837 -375.82075 0 1510000 -375.82183 -375.82183 -17.368193 -42.907445 -6.2176749 -2.9794589 -375.82183 0 1510100 -375.82195 -375.82195 1.0229386 -0.224449 -2.8085221 6.1017868 -375.82195 0 1510200 -375.82195 -375.82195 -0.05785007 -0.18246915 0.0092848997 -0.00036596014 -375.82195 0 1510300 -375.82195 -375.82195 -0.043971429 -0.10061283 0.0047457702 -0.036047229 -375.82195 0 1510400 -375.82195 -375.82195 -0.028976125 -0.055354702 -0.015271542 -0.01630213 -375.82195 0 1510500 -375.82195 -375.82195 0.0036233583 0.0022853984 0.0093271987 -0.00074252225 -375.82195 0 1510600 -375.82195 -375.82195 -2.2237319e-06 -1.9561526e-06 4.5144677e-06 -9.2295108e-06 -375.82195 0 1510688 -375.82195 -375.82195 -5.3264331e-09 -5.9519066e-09 -5.8108867e-09 -4.2165059e-09 -375.82195 0 Loop time of 1.03217 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 = -375.607982976 -375.821954776 -375.821954776 Force two-norm initial, final = 2.47519 1.46603e-11 Force max component initial, final = 1.34173 7.68891e-12 Final line search alpha, max atom move = 1 7.68891e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94118 | 0.94118 | 0.94118 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019383 | 0.019383 | 0.019383 | 0.0 | 1.88 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.10 Other | | 0.07031 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17702 ave 17702 max 17702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17702 Ave neighs/atom = 152.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510688 -375.7637 -375.7637 -44.004408 703.01817 -252.9448 -582.0866 -375.7637 0 1510700 -375.95987 -375.95987 132.01499 436.53405 145.17665 -185.66572 -375.95987 0 1510800 -375.99361 -375.99361 -73.574465 -121.67713 -105.26421 6.2179359 -375.99361 0 1510900 -375.99588 -375.99588 -4.6318023 -9.0269631 -0.46506244 -4.4033814 -375.99588 0 1511000 -375.9961 -375.9961 -1.9292902 -3.8653661 17.66368 -19.586184 -375.9961 0 1511100 -375.99612 -375.99612 -0.74302087 0.010662271 -1.0823778 -1.1573471 -375.99612 0 1511200 -375.99613 -375.99613 -0.059924725 0.58685247 -0.49354663 -0.27308002 -375.99613 0 1511300 -375.99613 -375.99613 -0.091554925 -0.12435714 -0.090971709 -0.059335928 -375.99613 0 1511400 -375.99613 -375.99613 0.014810921 0.012887615 0.019844457 0.011700693 -375.99613 0 1511453 -375.99613 -375.99613 0.00055614656 0.000498933 0.0006547794 0.00051472728 -375.99613 0 Loop time of 0.875031 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 = -375.763697838 -375.996125669 -375.996125669 Force two-norm initial, final = 2.18623 1.49916e-06 Force max component initial, final = 0.908249 8.4584e-07 Final line search alpha, max atom move = 1 8.4584e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79527 | 0.79527 | 0.79527 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016015 | 0.016015 | 0.016015 | 0.0 | 1.83 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.10 Other | | 0.0627 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511453 -375.97163 -375.97163 49.63183 -13.457197 -220.17451 382.5272 -375.97163 0 1511500 -376.18445 -376.18445 90.048421 207.78125 -78.372964 140.73697 -376.18445 0 1511600 -376.18895 -376.18895 -115.82214 -142.98346 -77.958341 -126.52462 -376.18895 0 1511700 -376.19018 -376.19018 -1.3384262 -0.26294068 -0.51843029 -3.2339077 -376.19018 0 1511800 -376.19021 -376.19021 5.1829696 4.7422384 6.5708485 4.235822 -376.19021 0 1511900 -376.19022 -376.19022 0.018094778 0.21980714 -0.2284605 0.062937692 -376.19022 0 1512000 -376.19022 -376.19022 0.007528005 -0.0098250574 -0.015033028 0.047442101 -376.19022 0 1512100 -376.19022 -376.19022 -0.00026374163 -0.00021177422 0.00010888836 -0.00068833903 -376.19022 0 1512145 -376.19022 -376.19022 -0.00024873559 -0.00023291096 -0.00011369787 -0.00039959795 -376.19022 0 Loop time of 0.7991 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.971632092 -376.190215634 -376.190215634 Force two-norm initial, final = 1.86983 8.29979e-07 Force max component initial, final = 0.574618 5.14681e-07 Final line search alpha, max atom move = 1 5.14681e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72771 | 0.72771 | 0.72771 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 1.88 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.11 Other | | 0.05533 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512145 -376.15932 -376.15932 -98.146503 -873.84049 -197.44632 776.8473 -376.15932 0 1512200 -376.35961 -376.35961 100.87438 56.74437 130.91137 114.9674 -376.35961 0 1512300 -376.36629 -376.36629 -0.46319554 -1.6166151 -3.1560775 3.383106 -376.36629 0 1512400 -376.36686 -376.36686 -0.21559675 1.5875892 -1.8011162 -0.43326332 -376.36686 0 1512500 -376.36686 -376.36686 -0.37858556 -0.33560454 -0.21084691 -0.58930523 -376.36686 0 1512600 -376.36686 -376.36686 -0.11329555 -0.043967538 -0.5995313 0.3036122 -376.36686 0 1512700 -376.36686 -376.36686 -0.024122951 -0.020244146 -0.026621831 -0.025502877 -376.36686 0 1512735 -376.36686 -376.36686 0.016287596 0.013597814 0.014203178 0.021061795 -376.36686 0 Loop time of 0.674645 on 1 procs for 590 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 = -376.159319432 -376.366861438 -376.366861438 Force two-norm initial, final = 2.22879 4.12365e-05 Force max component initial, final = 1.12864 2.71215e-05 Final line search alpha, max atom move = 1 2.71215e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61489 | 0.61489 | 0.61489 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012601 | 0.012601 | 0.012601 | 0.0 | 1.87 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.11 Other | | 0.04631 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17700 ave 17700 max 17700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17700 Ave neighs/atom = 152.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512735 -376.32529 -376.32529 160.46951 -674.00044 -113.4488 1268.8578 -376.32529 0 1512800 -376.48277 -376.48277 11.831453 -36.295795 7.6769129 64.113241 -376.48277 0 1512900 -376.48362 -376.48362 -2.075903 10.428419 -9.4333963 -7.2227319 -376.48362 0 1513000 -376.48373 -376.48373 -2.8575006 -1.395414 -4.9078666 -2.2692211 -376.48373 0 1513100 -376.48373 -376.48373 0.78583481 0.73300395 0.26813755 1.3563629 -376.48373 0 1513200 -376.48373 -376.48373 -0.004804617 -0.0023818921 -0.010760315 -0.0012716437 -376.48373 0 1513300 -376.48373 -376.48373 0.00018320133 0.00018750735 0.00063379649 -0.00027169985 -376.48373 0 1513400 -376.48373 -376.48373 -1.4853367e-06 -1.1910508e-06 -4.1048153e-05 3.7783193e-05 -376.48373 0 1513440 -376.48373 -376.48373 5.1973942e-08 1.6487942e-08 8.7885331e-08 5.1548552e-08 -376.48373 0 Loop time of 0.792754 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.325288097 -376.483730639 -376.483730639 Force two-norm initial, final = 2.30575 1.11509e-09 Force max component initial, final = 1.63863 2.92013e-10 Final line search alpha, max atom move = 1 2.92013e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71938 | 0.71938 | 0.71938 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015321 | 0.015321 | 0.015321 | 0.0 | 1.93 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.05708 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513440 -376.37735 -376.37735 41.9038 -1300.7023 -200.4869 1626.9006 -376.37735 0 1513500 -376.50506 -376.50506 92.428198 112.25744 61.880274 103.14687 -376.50506 0 1513600 -376.50569 -376.50569 -1.1217935 3.4997457 -3.7323003 -3.1328258 -376.50569 0 1513700 -376.5057 -376.5057 0.89554207 1.4391479 0.44646243 0.80101592 -376.5057 0 1513800 -376.5057 -376.5057 0.10794405 -0.053116601 -0.30841951 0.68536825 -376.5057 0 1513900 -376.5057 -376.5057 -0.019505381 0.015043061 0.024416615 -0.097975818 -376.5057 0 1513945 -376.5057 -376.5057 0.056866899 0.034735387 0.077096092 0.058769217 -376.5057 0 Loop time of 0.567918 on 1 procs for 505 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 = -376.377350841 -376.505704588 -376.505704588 Force two-norm initial, final = 2.90713 0.000140163 Force max component initial, final = 2.10147 9.95818e-05 Final line search alpha, max atom move = 1 9.95818e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51711 | 0.51711 | 0.51711 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010676 | 0.010676 | 0.010676 | 0.0 | 1.88 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.13 Other | | 0.03932 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17712 ave 17712 max 17712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17712 Ave neighs/atom = 152.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513945 -376.44402 -376.44402 208.89826 -975.46768 44.111699 1558.0508 -376.44402 0 1514000 -376.53477 -376.53477 -125.24539 15.851002 132.19295 -523.78011 -376.53477 0 1514100 -376.53894 -376.53894 12.21241 19.058956 -57.816723 75.394998 -376.53894 0 1514200 -376.53926 -376.53926 -0.25173329 -6.5079814 -2.3688852 8.1216668 -376.53926 0 1514300 -376.53928 -376.53928 -0.14268699 -0.15013555 -0.068977149 -0.20894828 -376.53928 0 1514400 -376.53928 -376.53928 -0.24421647 -0.36621018 -0.22780336 -0.13863589 -376.53928 0 1514500 -376.53928 -376.53928 -0.012539457 -0.010989073 -0.011073235 -0.015556063 -376.53928 0 1514600 -376.53928 -376.53928 -0.0085517466 0.023816331 -0.046144916 -0.0033266545 -376.53928 0 1514682 -376.53928 -376.53928 -0.0001324153 -0.00085375578 0.0010409381 -0.00058442817 -376.53928 0 Loop time of 0.853327 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.444016924 -376.539284356 -376.539284356 Force two-norm initial, final = 2.51324 4.66383e-06 Force max component initial, final = 2.01221 1.42585e-06 Final line search alpha, max atom move = 1 1.42585e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77645 | 0.77645 | 0.77645 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015925 | 0.015925 | 0.015925 | 0.0 | 1.87 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.17 Other | | 0.05933 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514682 -376.52452 -376.52452 -28.489423 -877.20367 61.566424 730.16898 -376.52452 0 1514700 -376.57144 -376.57144 81.722277 74.711943 48.423756 122.03113 -376.57144 0 1514800 -376.5758 -376.5758 -22.474114 -27.721399 -21.064492 -18.636451 -376.5758 0 1514900 -376.576 -376.576 0.15444963 0.15973623 0.59785089 -0.29423824 -376.576 0 1515000 -376.576 -376.576 0.10092408 0.15749024 0.080802071 0.06447992 -376.576 0 1515100 -376.576 -376.576 -4.1533846e-05 -5.8253315e-05 6.8557997e-05 -0.00013490622 -376.576 0 1515200 -376.576 -376.576 9.3963604e-08 6.9522612e-08 1.1522028e-07 9.7147923e-08 -376.576 0 1515257 -376.576 -376.576 5.7505075e-10 -4.2937472e-09 7.3399133e-09 -1.3210138e-09 -376.576 0 Loop time of 0.667872 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.524523066 -376.575997634 -376.575997634 Force two-norm initial, final = 1.67802 1.15429e-11 Force max component initial, final = 1.13167 9.45731e-12 Final line search alpha, max atom move = 1 9.45731e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60776 | 0.60776 | 0.60776 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012183 | 0.012183 | 0.012183 | 0.0 | 1.82 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.11 Other | | 0.04701 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515257 -376.60161 -376.60161 -66.580833 -442.55273 14.030577 228.77965 -376.60161 0 1515300 -376.63672 -376.63672 -83.581774 -34.440954 -32.346674 -183.95769 -376.63672 0 1515400 -376.63733 -376.63733 6.8241456 4.9069607 15.543101 0.022375554 -376.63733 0 1515500 -376.63734 -376.63734 2.5486329 2.6417214 4.1036825 0.90049483 -376.63734 0 1515600 -376.63734 -376.63734 -1.6470828 -1.9408589 -1.6872447 -1.3131448 -376.63734 0 1515700 -376.63734 -376.63734 -0.0014332415 0.00034977689 -0.0032403243 -0.0014091772 -376.63734 0 1515800 -376.63734 -376.63734 3.9488676e-05 0.00023042998 -5.7743887e-05 -5.4220064e-05 -376.63734 0 1515900 -376.63734 -376.63734 8.8085831e-06 8.0724546e-06 1.1577937e-05 6.7753576e-06 -376.63734 0 1515925 -376.63734 -376.63734 1.8404253e-06 3.0756944e-06 2.7622002e-06 -3.1661861e-07 -376.63734 0 Loop time of 0.76017 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.601612855 -376.637341844 -376.637341844 Force two-norm initial, final = 1.03377 5.52196e-09 Force max component initial, final = 0.570401 3.9678e-09 Final line search alpha, max atom move = 1 3.9678e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69172 | 0.69172 | 0.69172 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 1.91 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.03 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.12 Other | | 0.05281 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515925 -376.69935 -376.69935 378.11333 1214.3841 184.48669 -264.53077 -376.69935 0 1516000 -376.73328 -376.73328 -6.0401258 -8.9319584 -3.9057584 -5.2826606 -376.73328 0 1516100 -376.73332 -376.73332 -0.26141547 -0.6784273 -0.98632079 0.88050168 -376.73332 0 1516200 -376.73332 -376.73332 -0.035784511 0.12307136 -0.28847348 0.05804859 -376.73332 0 1516300 -376.73332 -376.73332 -0.000976186 -0.012242694 0.029004197 -0.019690061 -376.73332 0 1516400 -376.73332 -376.73332 -7.3296322e-07 -2.4456122e-05 9.8483163e-06 1.2408916e-05 -376.73332 0 1516500 -376.73332 -376.73332 1.2874049e-09 5.9292347e-08 7.491166e-09 -6.2921299e-08 -376.73332 0 1516600 -376.73332 -376.73332 -1.2806695e-08 -3.0882686e-09 -9.5830947e-09 -2.5748722e-08 -376.73332 0 1516678 -376.73332 -376.73332 1.1325008e-09 1.6140433e-09 1.5820766e-09 2.0138261e-10 -376.73332 0 Loop time of 0.85624 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.699349347 -376.733320581 -376.733320581 Force two-norm initial, final = 1.79728 4.11024e-12 Force max component initial, final = 1.56437 2.0753e-12 Final line search alpha, max atom move = 1 2.0753e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77831 | 0.77831 | 0.77831 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016144 | 0.016144 | 0.016144 | 0.0 | 1.89 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.10 Other | | 0.06076 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516678 -376.74869 -376.74869 -329.51143 612.17213 -156.93263 -1443.7738 -376.74869 0 1516700 -376.79638 -376.79638 -450.3288 -165.32347 -547.39184 -638.27109 -376.79638 0 1516800 -376.79981 -376.79981 7.2695309 6.9031203 7.1864923 7.7189802 -376.79981 0 1516900 -376.79984 -376.79984 0.58232895 0.77273601 0.64579718 0.32845367 -376.79984 0 1517000 -376.79984 -376.79984 0.051060177 0.17925605 -0.053263239 0.027187725 -376.79984 0 1517100 -376.79984 -376.79984 0.0024637432 0.0010425286 0.0044327945 0.0019159066 -376.79984 0 1517200 -376.79984 -376.79984 1.5381411e-05 3.9498791e-05 -2.8912009e-05 3.5557452e-05 -376.79984 0 1517300 -376.79984 -376.79984 2.2750209e-08 5.8431411e-07 1.4439899e-07 -6.6046247e-07 -376.79984 0 1517392 -376.79984 -376.79984 -4.7255892e-09 -8.3734958e-09 1.862514e-08 -2.4428412e-08 -376.79984 0 Loop time of 0.817873 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.748686813 -376.799843691 -376.799843691 Force two-norm initial, final = 2.1669 4.20629e-11 Force max component initial, final = 1.86094 3.15565e-11 Final line search alpha, max atom move = 1 3.15565e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74137 | 0.74137 | 0.74137 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 1.85 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.10 Other | | 0.06037 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517392 -376.67412 -376.67412 403.83963 2198.0219 231.7068 -1218.2098 -376.67412 0 1517400 -376.755 -376.755 152.87788 -523.56503 336.56475 645.63391 -376.755 0 1517500 -376.82728 -376.82728 -232.4797 -87.561172 -316.62252 -293.25542 -376.82728 0 1517600 -376.83345 -376.83345 177.36028 -55.193829 458.86226 128.41242 -376.83345 0 1517700 -376.83487 -376.83487 -23.975308 -36.478676 -9.8089297 -25.638319 -376.83487 0 1517800 -376.83494 -376.83494 1.1157912 2.1981159 -0.48267687 1.6319347 -376.83494 0 1517900 -376.83495 -376.83495 -0.54684399 -1.2019506 -0.22211898 -0.21646244 -376.83495 0 1518000 -376.83495 -376.83495 -0.03773962 -0.041872733 -0.060472634 -0.010873494 -376.83495 0 1518100 -376.83495 -376.83495 -0.00010000312 -0.0023259239 0.00049781192 0.0015281026 -376.83495 0 1518151 -376.83495 -376.83495 1.2320921e-05 7.9419189e-05 -1.3027906e-06 -4.1153634e-05 -376.83495 0 Loop time of 0.89746 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.674118195 -376.834954311 -376.834954311 Force two-norm initial, final = 3.36646 1.17123e-07 Force max component initial, final = 2.83019 1.01366e-07 Final line search alpha, max atom move = 1 1.01366e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77763 | 0.77763 | 0.77763 | 0.0 | 86.65 Neigh | 0.041051 | 0.041051 | 0.041051 | 0.0 | 4.57 Comm | 0.018503 | 0.018503 | 0.018503 | 0.0 | 2.06 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.10 Other | | 0.05921 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17854 ave 17854 max 17854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17854 Ave neighs/atom = 153.914 Neighbor list builds = 83 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518151 -376.70012 -376.70012 304.10998 -11.784087 -19.654189 943.7682 -376.70012 0 1518200 -376.74522 -376.74522 -28.873783 -127.49511 -120.45526 161.32902 -376.74522 0 1518300 -376.77119 -376.77119 99.794573 255.72575 11.31141 32.34656 -376.77119 0 1518400 -376.77679 -376.77679 -71.614825 -54.403817 -43.317298 -117.12336 -376.77679 0 1518500 -376.77843 -376.77843 -4.2292774 -12.394908 2.7169699 -3.0098939 -376.77843 0 1518600 -376.77845 -376.77845 0.12389881 -1.3422022 1.1429608 0.57093784 -376.77845 0 1518700 -376.77845 -376.77845 0.12700123 0.14374276 0.21394061 0.023320316 -376.77845 0 1518800 -376.77845 -376.77845 0.093023733 0.043659754 0.040422651 0.1949888 -376.77845 0 1518900 -376.77845 -376.77845 -0.31514383 -0.35149743 -0.34880086 -0.24513321 -376.77845 0 1519000 -376.77845 -376.77845 -0.041654703 -0.090535184 0.00083385122 -0.035262777 -376.77845 0 1519100 -376.77845 -376.77845 0.00028770887 0.00016456984 -0.0006831453 0.0013817021 -376.77845 0 1519200 -376.77845 -376.77845 -8.504988e-05 6.5050905e-05 0.00010283924 -0.00042303978 -376.77845 0 1519231 -376.77845 -376.77845 -8.9875523e-07 -1.0985094e-05 8.2954234e-06 -6.5947727e-09 -376.77845 0 Loop time of 1.26641 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.700121436 -376.778448849 -376.778448849 Force two-norm initial, final = 1.37557 4.14006e-08 Force max component initial, final = 1.21332 1.4233e-08 Final line search alpha, max atom move = 1 1.4233e-08 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1178 | 1.1178 | 1.1178 | 0.0 | 88.27 Neigh | 0.036199 | 0.036199 | 0.036199 | 0.0 | 2.86 Comm | 0.025723 | 0.025723 | 0.025723 | 0.0 | 2.03 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.10 Other | | 0.08519 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 152.362 Neighbor list builds = 71 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519231 -376.47646 -376.47646 568.3296 1876.7863 285.786 -457.58352 -376.47646 0 1519300 -376.6502 -376.6502 63.007633 69.871344 -8.5824725 127.73403 -376.6502 0 1519400 -376.66419 -376.66419 83.841359 124.6399 14.089541 112.79464 -376.66419 0 1519500 -376.67277 -376.67277 48.771527 69.853565 63.067423 13.393594 -376.67277 0 1519600 -376.67405 -376.67405 -29.273042 -60.974711 -25.09852 -1.7458955 -376.67405 0 1519700 -376.67466 -376.67466 -1.6626951 -0.53880312 -4.8934703 0.44418798 -376.67466 0 1519800 -376.6747 -376.6747 -0.12972181 -0.60084393 0.35479581 -0.14311731 -376.6747 0 1519900 -376.67471 -376.67471 0.21160981 0.49852938 -0.16860621 0.30490627 -376.67471 0 1520000 -376.67471 -376.67471 0.016498654 0.015152489 0.003012906 0.031330566 -376.67471 0 1520100 -376.67471 -376.67471 0.050311518 0.01107481 0.068498 0.071361745 -376.67471 0 1520200 -376.67471 -376.67471 0.024750141 0.035533809 0.024340349 0.014376264 -376.67471 0 1520300 -376.67471 -376.67471 0.00021712792 0.0010949037 -0.0017935318 0.0013500118 -376.67471 0 1520400 -376.67471 -376.67471 3.384255e-06 3.3330409e-05 -1.3841043e-05 -9.3366006e-06 -376.67471 0 1520500 -376.67471 -376.67471 1.503891e-09 -1.2532147e-07 1.611333e-08 1.1371981e-07 -376.67471 0 1520600 -376.67471 -376.67471 1.465667e-09 -1.0901476e-09 -3.9360912e-09 9.4232399e-09 -376.67471 0 1520693 -376.67471 -376.67471 -6.8855426e-09 -6.5826543e-09 -6.4008749e-09 -7.6730986e-09 -376.67471 0 Loop time of 1.7151 on 1 procs for 1462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.476456668 -376.674705791 -376.674705791 Force two-norm initial, final = 2.74458 1.72919e-11 Force max component initial, final = 2.42337 1.00066e-11 Final line search alpha, max atom move = 1 1.00066e-11 Iterations, force evaluations = 1462 2924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5373 | 1.5373 | 1.5373 | 0.0 | 89.63 Neigh | 0.020643 | 0.020643 | 0.020643 | 0.0 | 1.20 Comm | 0.037811 | 0.037811 | 0.037811 | 0.0 | 2.20 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.10 Other | | 0.1173 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18012 ave 18012 max 18012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18012 Ave neighs/atom = 155.276 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520693 -376.24448 -376.24448 1158.2143 2512.074 503.65832 458.91052 -376.24448 0 1520700 -376.44968 -376.44968 -266.98304 -242.34704 265.11528 -823.71736 -376.44968 0 1520800 -376.67826 -376.67826 -19.900363 -74.518565 -109.24078 124.05825 -376.67826 0 1520900 -376.68436 -376.68436 15.271246 8.5814967 8.0820757 29.150166 -376.68436 0 1521000 -376.68446 -376.68446 -2.7035016 -2.4730754 -1.5688619 -4.0685674 -376.68446 0 1521100 -376.68447 -376.68447 -1.1347165 -0.95148497 -3.2236813 0.77101678 -376.68447 0 1521200 -376.68447 -376.68447 -0.48527997 0.49960947 -1.0238072 -0.93164221 -376.68447 0 1521300 -376.68448 -376.68448 0.0007391624 0.031339255 -0.0018356771 -0.027286091 -376.68448 0 1521400 -376.68448 -376.68448 -9.1602801e-05 -0.01789962 0.0031635482 0.014461264 -376.68448 0 1521434 -376.68448 -376.68448 0.038334539 0.035353536 0.043403725 0.036246356 -376.68448 0 Loop time of 0.861616 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 = -376.244483516 -376.684475045 -376.684475045 Force two-norm initial, final = 3.70035 8.59352e-05 Force max component initial, final = 3.23047 5.59723e-05 Final line search alpha, max atom move = 1 5.59723e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78521 | 0.78521 | 0.78521 | 0.0 | 91.13 Neigh | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.06 Comm | 0.016352 | 0.016352 | 0.016352 | 0.0 | 1.90 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.11 Other | | 0.05842 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521434 -376.1819 -376.1819 1426.3041 1389.5617 564.81821 2324.5324 -376.1819 0 1521500 -376.48355 -376.48355 -40.935972 -25.894903 -39.238168 -57.674844 -376.48355 0 1521600 -376.48742 -376.48742 30.282926 -22.648259 76.041369 37.455667 -376.48742 0 1521700 -376.48809 -376.48809 9.0772111 30.635083 26.229129 -29.632579 -376.48809 0 1521800 -376.48823 -376.48823 0.8123371 3.1950927 1.3376927 -2.0957741 -376.48823 0 1521900 -376.48823 -376.48823 1.7884615 2.2403251 0.99524484 2.1298146 -376.48823 0 1522000 -376.48823 -376.48823 0.085317377 0.16155796 0.16278707 -0.068392902 -376.48823 0 1522100 -376.48823 -376.48823 0.021100293 0.015326122 0.070108617 -0.02213386 -376.48823 0 1522200 -376.48823 -376.48823 -2.8609886e-05 -8.0199793e-05 -6.9072303e-06 1.2773648e-06 -376.48823 0 1522300 -376.48823 -376.48823 3.3262268e-08 1.00477e-07 5.0583556e-08 -5.1273749e-08 -376.48823 0 1522389 -376.48823 -376.48823 5.8417664e-09 5.6536584e-09 7.5538588e-09 4.3177821e-09 -376.48823 0 Loop time of 1.10133 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.181901007 -376.488231067 -376.488231067 Force two-norm initial, final = 3.98541 1.82223e-11 Force max component initial, final = 2.99275 9.74168e-12 Final line search alpha, max atom move = 1 9.74168e-12 Iterations, force evaluations = 955 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0031 | 1.0031 | 1.0031 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02123 | 0.02123 | 0.02123 | 0.0 | 1.93 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.11 Other | | 0.07558 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17886 ave 17886 max 17886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17886 Ave neighs/atom = 154.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522389 -375.91611 -375.91611 1453.4848 391.25635 565.21074 3403.9872 -375.91611 0 1522400 -376.16116 -376.16116 -902.87677 -190.24832 -1621.8591 -896.52284 -376.16116 0 1522500 -376.26434 -376.26434 245.15635 185.40229 56.068542 493.99821 -376.26434 0 1522600 -376.27142 -376.27142 -182.18627 -32.508292 -309.28542 -204.76511 -376.27142 0 1522700 -376.28741 -376.28741 -6.7737565 22.828508 -48.496432 5.3466546 -376.28741 0 1522800 -376.2915 -376.2915 -2.426107 4.4449544 -10.743669 -0.97960643 -376.2915 0 1522900 -376.29164 -376.29164 9.3177801 1.3811374 19.414273 7.1579298 -376.29164 0 1523000 -376.29165 -376.29165 -1.3182435 0.019807606 -1.8503361 -2.1242021 -376.29165 0 1523100 -376.29165 -376.29165 -0.10848445 0.08525294 -0.61407367 0.20336738 -376.29165 0 1523200 -376.29165 -376.29165 -0.002068006 -0.0099914909 0.0052524352 -0.0014649623 -376.29165 0 1523300 -376.29165 -376.29165 -2.2452124e-05 0.0036850981 -0.0026466147 -0.0011058398 -376.29165 0 1523400 -376.29165 -376.29165 5.92266e-06 -0.00010019482 0.00012386617 -5.903372e-06 -376.29165 0 1523500 -376.29165 -376.29165 -1.4250241e-06 -1.3172972e-06 1.0004492e-07 -3.05782e-06 -376.29165 0 1523600 -376.29165 -376.29165 1.343632e-08 9.0336844e-09 1.0208185e-08 2.1067092e-08 -376.29165 0 1523676 -376.29165 -376.29165 2.4876486e-09 2.2040594e-09 3.6442097e-09 1.6146768e-09 -376.29165 0 Loop time of 1.5433 on 1 procs for 1287 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 = -375.916110144 -376.291654617 -376.291654617 Force two-norm initial, final = 4.88562 6.9181e-12 Force max component initial, final = 4.38961 4.71704e-12 Final line search alpha, max atom move = 1 4.71704e-12 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3516 | 1.3516 | 1.3516 | 0.0 | 87.58 Neigh | 0.05043 | 0.05043 | 0.05043 | 0.0 | 3.27 Comm | 0.030459 | 0.030459 | 0.030459 | 0.0 | 1.97 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02 Modify | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.10 Other | | 0.1091 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17464 ave 17464 max 17464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17464 Ave neighs/atom = 150.552 Neighbor list builds = 96 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523676 -375.96738 -375.96738 936.7791 -358.27121 159.51818 3009.0903 -375.96738 0 1523700 -376.15581 -376.15581 -145.49828 -136.69752 139.15243 -438.94974 -376.15581 0 1523800 -376.16779 -376.16779 76.66965 36.329463 143.91346 49.766024 -376.16779 0 1523900 -376.16834 -376.16834 13.782091 15.987028 3.4392019 21.920045 -376.16834 0 1524000 -376.16837 -376.16837 -1.9882385 -2.9923534 -1.058795 -1.9135672 -376.16837 0 1524100 -376.16837 -376.16837 0.062043397 0.047678621 0.043163103 0.095288467 -376.16837 0 1524160 -376.16837 -376.16837 -0.0030451359 -0.00073182147 -0.0072378505 -0.0011657359 -376.16837 0 Loop time of 0.539523 on 1 procs for 484 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 = -375.967382865 -376.168370655 -376.168370655 Force two-norm initial, final = 4.25371 9.60697e-06 Force max component initial, final = 3.89716 9.3917e-06 Final line search alpha, max atom move = 1 9.3917e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48988 | 0.48988 | 0.48988 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010119 | 0.010119 | 0.010119 | 0.0 | 1.88 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.11 Other | | 0.03884 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524160 -375.88293 -375.88293 1061.4789 -90.746312 337.10216 2938.081 -375.88293 0 1524200 -376.02774 -376.02774 -255.05507 -135.36989 -226.81111 -402.98421 -376.02774 0 1524300 -376.03149 -376.03149 11.024039 2.7996136 30.421493 -0.14898987 -376.03149 0 1524400 -376.03159 -376.03159 -0.61533994 1.6147058 -0.9512814 -2.5094442 -376.03159 0 1524500 -376.0316 -376.0316 0.22352849 -0.34916563 0.73815814 0.28159297 -376.0316 0 1524600 -376.0316 -376.0316 -0.01262907 -0.013109218 -0.019440637 -0.0053373553 -376.0316 0 1524623 -376.0316 -376.0316 7.6738848e-05 0.00016983298 -0.00038645475 0.00044683831 -376.0316 0 Loop time of 0.522782 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.882926456 -376.031595584 -376.031595584 Force two-norm initial, final = 4.13397 2.97902e-06 Force max component initial, final = 3.81193 1.68504e-06 Final line search alpha, max atom move = 1 1.68504e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47632 | 0.47632 | 0.47632 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098832 | 0.0098832 | 0.0098832 | 0.0 | 1.89 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.10 Other | | 0.03595 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17558 ave 17558 max 17558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17558 Ave neighs/atom = 151.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524623 -375.79197 -375.79197 891.40199 -115.61235 439.88035 2349.938 -375.79197 0 1524700 -375.91025 -375.91025 53.560252 70.80864 70.898724 18.973393 -375.91025 0 1524800 -375.91046 -375.91046 2.758056 2.1437988 2.6512733 3.4790958 -375.91046 0 1524900 -375.91046 -375.91046 -0.54164307 -0.59589898 -0.19210868 -0.83692156 -375.91046 0 1525000 -375.91046 -375.91046 -0.028760642 -0.05695901 -0.063412956 0.03409004 -375.91046 0 1525100 -375.91046 -375.91046 -0.072212842 -0.1121385 -0.085890169 -0.018609862 -375.91046 0 1525200 -375.91046 -375.91046 0.0030793929 0.0035167972 0.0019372848 0.0037840968 -375.91046 0 1525300 -375.91046 -375.91046 0.00027739197 0.0015761959 -0.0031323193 0.0023882992 -375.91046 0 1525348 -375.91046 -375.91046 -0.00021763064 -0.00031250578 -0.00021967185 -0.00012071428 -375.91046 0 Loop time of 0.825223 on 1 procs for 725 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.791970207 -375.910464647 -375.910464647 Force two-norm initial, final = 3.39751 5.6959e-07 Force max component initial, final = 3.0539 4.06588e-07 Final line search alpha, max atom move = 1 4.06588e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75143 | 0.75143 | 0.75143 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015701 | 0.015701 | 0.015701 | 0.0 | 1.90 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.10 Other | | 0.05711 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525348 -375.6948 -375.6948 820.34622 450.08958 334.86738 1676.0817 -375.6948 0 1525400 -375.78534 -375.78534 -20.461796 -4.9409263 6.8578985 -63.302359 -375.78534 0 1525500 -375.78578 -375.78578 0.090398057 0.53228397 -0.23247716 -0.028612632 -375.78578 0 1525600 -375.78579 -375.78579 -0.15109178 -0.19745486 -0.092687345 -0.16313313 -375.78579 0 1525635 -375.78579 -375.78579 0.018858956 0.0079652787 0.006093951 0.042517638 -375.78579 0 Loop time of 0.318857 on 1 procs for 287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.694804393 -375.785787745 -375.785787745 Force two-norm initial, final = 2.57407 7.31648e-05 Force max component initial, final = 2.18072 5.53944e-05 Final line search alpha, max atom move = 1 5.53944e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29005 | 0.29005 | 0.29005 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059402 | 0.0059402 | 0.0059402 | 0.0 | 1.86 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.11 Other | | 0.02246 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17526 ave 17526 max 17526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17526 Ave neighs/atom = 151.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525635 -375.51588 -375.51588 714.48418 955.98973 265.80446 921.65834 -375.51588 0 1525700 -375.60609 -375.60609 14.47884 23.026383 2.7221237 17.688012 -375.60609 0 1525800 -375.60656 -375.60656 27.563579 -11.30142 65.312678 28.679478 -375.60656 0 1525900 -375.60662 -375.60662 -6.6333825 -11.105505 -4.0991885 -4.6954543 -375.60662 0 1526000 -375.60662 -375.60662 0.4501717 0.27017056 0.44130805 0.63903649 -375.60662 0 1526100 -375.60662 -375.60662 0.099302033 0.081493279 0.091535428 0.12487739 -375.60662 0 1526192 -375.60662 -375.60662 0.0017004598 0.0064952218 -0.00017649927 -0.0012173432 -375.60662 0 Loop time of 0.631317 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.51588233 -375.606624883 -375.606624883 Force two-norm initial, final = 2.00047 1.25123e-05 Force max component initial, final = 1.24563 8.45466e-06 Final line search alpha, max atom move = 1 8.45466e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57464 | 0.57464 | 0.57464 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011919 | 0.011919 | 0.011919 | 0.0 | 1.89 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.11 Other | | 0.04399 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17534 ave 17534 max 17534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17534 Ave neighs/atom = 151.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526192 -375.24777 -375.24777 446.71567 1230.1907 58.726841 51.229441 -375.24777 0 1526200 -375.32627 -375.32627 433.5114 -61.940943 320.38514 1042.09 -375.32627 0 1526300 -375.3924 -375.3924 91.9658 45.430809 122.57409 107.8925 -375.3924 0 1526400 -375.39283 -375.39283 -3.8093303 -7.5148113 -0.2938653 -3.6193141 -375.39283 0 1526500 -375.39286 -375.39286 -0.18833997 -0.77203132 -0.35455872 0.56157013 -375.39286 0 1526600 -375.39286 -375.39286 0.12027535 0.12521319 0.17125296 0.064359891 -375.39286 0 1526700 -375.39286 -375.39286 0.010240521 0.022600782 0.010999587 -0.0028788058 -375.39286 0 1526800 -375.39286 -375.39286 0.00045218877 0.00049688769 -0.001369006 0.0022286846 -375.39286 0 1526900 -375.39286 -375.39286 7.8138554e-06 0.00016209214 -4.6787264e-05 -9.1863313e-05 -375.39286 0 1527000 -375.39286 -375.39286 -8.4311465e-09 -9.0032173e-09 6.4844876e-08 -8.1135098e-08 -375.39286 0 1527085 -375.39286 -375.39286 -8.036912e-09 -3.197556e-08 7.8192053e-09 4.5618715e-11 -375.39286 0 Loop time of 1.00772 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.247766701 -375.392863629 -375.392863629 Force two-norm initial, final = 1.88429 4.42971e-11 Force max component initial, final = 1.60456 4.16454e-11 Final line search alpha, max atom move = 1 4.16454e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91319 | 0.91319 | 0.91319 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022606 | 0.022606 | 0.022606 | 0.0 | 2.24 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.13 Other | | 0.0704 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17574 ave 17574 max 17574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17574 Ave neighs/atom = 151.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527085 -375.07826 -375.07826 385.33705 1313.6743 29.63063 -187.29382 -375.07826 0 1527100 -375.23889 -375.23889 293.36734 384.54478 -349.16172 844.71895 -375.23889 0 1527200 -375.25419 -375.25419 30.644528 109.80278 0.88489032 -18.754082 -375.25419 0 1527300 -375.25445 -375.25445 -1.3978514 -3.8929598 0.24619977 -0.54679407 -375.25445 0 1527400 -375.25447 -375.25447 2.0707782 1.5172501 5.1504367 -0.45535228 -375.25447 0 1527500 -375.25447 -375.25447 0.32767471 0.0095240075 1.0148754 -0.041375229 -375.25447 0 1527600 -375.25447 -375.25447 0.41652174 0.3722848 0.20441453 0.67286589 -375.25447 0 1527700 -375.25447 -375.25447 0.14479433 0.11261504 0.027848869 0.29391909 -375.25447 0 1527800 -375.25447 -375.25447 -0.0017385207 0.017002699 0.021951466 -0.044169727 -375.25447 0 1527900 -375.25447 -375.25447 -0.0027641645 -0.0064332701 0.0088669827 -0.010726206 -375.25447 0 1527990 -375.25447 -375.25447 -0.00017435329 -4.4202542e-05 -0.00015088575 -0.00032797159 -375.25447 0 Loop time of 0.96847 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.078258733 -375.254470724 -375.254470724 Force two-norm initial, final = 2.13431 4.76362e-07 Force max component initial, final = 1.71364 4.28098e-07 Final line search alpha, max atom move = 1 4.28098e-07 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88277 | 0.88277 | 0.88277 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018359 | 0.018359 | 0.018359 | 0.0 | 1.90 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.10 Other | | 0.06617 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17564 ave 17564 max 17564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17564 Ave neighs/atom = 151.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527990 -375.03305 -375.03305 99.651788 834.98622 170.65807 -706.68892 -375.03305 0 1528000 -375.17207 -375.17207 -84.752561 -80.993361 223.4435 -396.70783 -375.17207 0 1528100 -375.19965 -375.19965 -7.8714138 3.4224395 -20.845667 -6.1910137 -375.19965 0 1528200 -375.2002 -375.2002 -5.9680608 -13.533874 -6.5269705 2.1566623 -375.2002 0 1528300 -375.20022 -375.20022 1.1923729 0.45954276 2.7788877 0.33868832 -375.20022 0 1528400 -375.20022 -375.20022 -0.10622545 0.12819807 -0.33304593 -0.11382849 -375.20022 0 1528500 -375.20022 -375.20022 -0.037375519 -0.053706645 -0.032571082 -0.025848829 -375.20022 0 1528593 -375.20022 -375.20022 0.019376685 0.0045037934 0.029194871 0.024431392 -375.20022 0 Loop time of 0.667855 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 = -375.033053783 -375.200224437 -375.200224437 Force two-norm initial, final = 2.04018 5.05932e-05 Force max component initial, final = 1.08911 3.80324e-05 Final line search alpha, max atom move = 1 3.80324e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60964 | 0.60964 | 0.60964 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012247 | 0.012247 | 0.012247 | 0.0 | 1.83 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.10 Other | | 0.04519 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17568 ave 17568 max 17568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17568 Ave neighs/atom = 151.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528593 -375.07127 -375.07127 -94.013493 652.77505 84.394471 -1019.21 -375.07127 0 1528600 -375.17903 -375.17903 89.259678 228.35389 357.00212 -317.57698 -375.17903 0 1528700 -375.21658 -375.21658 2.6343167 36.231276 -95.716469 67.388143 -375.21658 0 1528800 -375.21702 -375.21702 -4.2494074 -2.336647 -10.445266 0.03369104 -375.21702 0 1528900 -375.21703 -375.21703 -0.095730254 -0.31020883 -0.22191371 0.24493178 -375.21703 0 1529000 -375.21703 -375.21703 0.0045280462 0.0042934344 0.0042890409 0.0050016632 -375.21703 0 1529008 -375.21703 -375.21703 -0.0094595874 0.018250473 -0.024587394 -0.02204184 -375.21703 0 Loop time of 0.474791 on 1 procs for 415 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 = -375.071270494 -375.217032313 -375.217032313 Force two-norm initial, final = 2.2213 4.96017e-05 Force max component initial, final = 1.32858 3.20049e-05 Final line search alpha, max atom move = 1 3.20049e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4284 | 0.4284 | 0.4284 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090685 | 0.0090685 | 0.0090685 | 0.0 | 1.91 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.11 Other | | 0.0367 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 151.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529008 -375.10221 -375.10221 -403.04527 151.81484 13.089478 -1374.0401 -375.10221 0 1529100 -375.26541 -375.26541 -110.46517 -70.137326 -96.823723 -164.43447 -375.26541 0 1529200 -375.27104 -375.27104 -18.431715 -18.417872 0.8645829 -37.741857 -375.27104 0 1529300 -375.27248 -375.27248 -3.2077825 -2.4775449 -8.2719345 1.1261319 -375.27248 0 1529400 -375.27248 -375.27248 -0.11797423 -0.52147092 0.50647151 -0.3389233 -375.27248 0 1529500 -375.27248 -375.27248 -0.11612341 -0.18639654 -0.0091022729 -0.1528714 -375.27248 0 1529600 -375.27248 -375.27248 -0.12746484 -0.07040414 -0.17045793 -0.14153244 -375.27248 0 1529700 -375.27248 -375.27248 -0.11512634 -0.078819172 -0.19644037 -0.070119476 -375.27248 0 1529766 -375.27248 -375.27248 -0.0079940886 -0.0058990979 -0.012459837 -0.0056233305 -375.27248 0 Loop time of 0.908418 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.102212923 -375.272483773 -375.272483773 Force two-norm initial, final = 2.41703 2.41047e-05 Force max component initial, final = 1.78981 1.61555e-05 Final line search alpha, max atom move = 1 1.61555e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7931 | 0.7931 | 0.7931 | 0.0 | 87.31 Neigh | 0.035377 | 0.035377 | 0.035377 | 0.0 | 3.89 Comm | 0.017889 | 0.017889 | 0.017889 | 0.0 | 1.97 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.10 Other | | 0.06105 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17596 ave 17596 max 17596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17596 Ave neighs/atom = 151.69 Neighbor list builds = 56 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529766 -375.18164 -375.18164 -485.22651 263.3618 -197.18486 -1521.8565 -375.18164 0 1529800 -375.38264 -375.38264 -777.06652 -191.62295 -1007.573 -1132.0036 -375.38264 0 1529900 -375.4095 -375.4095 130.29397 215.84008 -56.395292 231.43712 -375.4095 0 1530000 -375.41226 -375.41226 34.75386 -56.794785 98.393346 62.663018 -375.41226 0 1530100 -375.41261 -375.41261 -0.57084556 -0.52044038 0.11910131 -1.3111976 -375.41261 0 1530200 -375.41263 -375.41263 2.4864977 -1.7134823 8.8206638 0.35231158 -375.41263 0 1530300 -375.41263 -375.41263 -0.0032403792 -0.003902345 -0.0026241973 -0.0031945954 -375.41263 0 1530400 -375.41263 -375.41263 1.4887184e-06 4.4819967e-06 -2.4554379e-05 2.4538537e-05 -375.41263 0 1530500 -375.41263 -375.41263 3.9701036e-09 9.4703387e-09 -4.2361307e-09 6.6761029e-09 -375.41263 0 1530524 -375.41263 -375.41263 9.4389757e-08 1.5535832e-07 -2.4578154e-09 1.3026876e-07 -375.41263 0 Loop time of 0.862499 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.181642771 -375.412626854 -375.412626854 Force two-norm initial, final = 2.64571 2.71888e-10 Force max component initial, final = 1.97499 2.01002e-10 Final line search alpha, max atom move = 1 2.01002e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78522 | 0.78522 | 0.78522 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016678 | 0.016678 | 0.016678 | 0.0 | 1.93 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.10 Other | | 0.05952 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530524 -375.39674 -375.39674 -17.544584 982.77296 -241.36864 -794.03807 -375.39674 0 1530600 -375.60109 -375.60109 58.688798 16.277864 24.087712 135.70082 -375.60109 0 1530700 -375.60345 -375.60345 56.862831 -0.49493505 108.85047 62.232962 -375.60345 0 1530800 -375.60403 -375.60403 -20.319544 -34.729096 -19.368301 -6.861237 -375.60403 0 1530900 -375.60409 -375.60409 0.45959844 0.33174902 0.51177658 0.53526972 -375.60409 0 1531000 -375.60409 -375.60409 -0.6207126 -0.7175868 -0.74936314 -0.39518785 -375.60409 0 1531100 -375.60409 -375.60409 0.0081652407 -0.1113182 0.13011808 0.0056958423 -375.60409 0 1531200 -375.60409 -375.60409 0.0093930037 -0.067931224 0.052535508 0.043574728 -375.60409 0 1531284 -375.60409 -375.60409 -7.1584238e-05 0.0061091836 0.00037589615 -0.0066998325 -375.60409 0 Loop time of 0.915227 on 1 procs for 760 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 = -375.396743264 -375.604089631 -375.604089631 Force two-norm initial, final = 2.42088 1.63933e-05 Force max component initial, final = 1.2719 8.67526e-06 Final line search alpha, max atom move = 1 8.67526e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83582 | 0.83582 | 0.83582 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017199 | 0.017199 | 0.017199 | 0.0 | 1.88 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.10 Other | | 0.06112 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531284 -375.57629 -375.57629 -73.204861 612.73268 -358.57148 -473.77579 -375.57629 0 1531300 -375.78326 -375.78326 1023.5685 466.46827 1758.8872 845.34994 -375.78326 0 1531400 -375.80991 -375.80991 -35.948057 -77.415423 62.307771 -92.736518 -375.80991 0 1531500 -375.81223 -375.81223 0.1600875 3.0180096 -2.6513473 0.1136002 -375.81223 0 1531600 -375.81276 -375.81276 -0.27388826 1.2332561 -1.068665 -0.98625585 -375.81276 0 1531700 -375.81277 -375.81277 -0.25249131 0.21625229 -0.94554096 -0.028185264 -375.81277 0 1531800 -375.81277 -375.81277 0.031334928 0.0040666406 0.020467291 0.069470854 -375.81277 0 1531900 -375.81277 -375.81277 -0.00036252796 -0.0096417728 0.0085466868 7.5021212e-06 -375.81277 0 1531966 -375.81277 -375.81277 -0.00039697093 0.00089606492 0.0015312633 -0.0036182411 -375.81277 0 Loop time of 0.832188 on 1 procs for 682 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 = -375.576290971 -375.812767291 -375.812767291 Force two-norm initial, final = 2.11658 1.30995e-05 Force max component initial, final = 0.792421 4.67188e-06 Final line search alpha, max atom move = 1 4.67188e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76193 | 0.76193 | 0.76193 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 1.79 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.10 Other | | 0.05446 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17670 ave 17670 max 17670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17670 Ave neighs/atom = 152.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531966 -375.82425 -375.82425 -204.57688 -212.69078 -528.36007 127.32021 -375.82425 0 1532000 -376.02984 -376.02984 -210.52319 -521.75876 15.755292 -125.56612 -376.02984 0 1532100 -376.03972 -376.03972 23.577501 26.030177 15.423575 29.27875 -376.03972 0 1532200 -376.04059 -376.04059 -0.97558215 -1.5570705 -0.22039805 -1.1492779 -376.04059 0 1532300 -376.0406 -376.0406 0.0050617061 0.094952824 -0.18566948 0.10590177 -376.0406 0 1532400 -376.0406 -376.0406 -0.00022305007 0.0012851038 -0.0012386855 -0.00071556852 -376.0406 0 1532500 -376.0406 -376.0406 -4.2026e-06 -2.8132809e-05 -3.4339513e-05 4.9864523e-05 -376.0406 0 1532600 -376.0406 -376.0406 -3.3442649e-08 -2.9945747e-09 -3.1915985e-08 -6.5417386e-08 -376.0406 0 1532607 -376.0406 -376.0406 1.6524337e-07 9.4230145e-08 2.8431607e-07 1.171839e-07 -376.0406 0 Loop time of 0.742564 on 1 procs for 641 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 = -375.824247875 -376.040604961 -376.040604961 Force two-norm initial, final = 1.86482 4.19598e-10 Force max component initial, final = 0.683349 3.67715e-10 Final line search alpha, max atom move = 1 3.67715e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67702 | 0.67702 | 0.67702 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013726 | 0.013726 | 0.013726 | 0.0 | 1.85 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.11 Other | | 0.05085 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532607 -376.05102 -376.05102 -112.66128 -650.41182 -361.82754 674.25552 -376.05102 0 1532700 -376.25744 -376.25744 8.8898346 36.954485 -27.911888 17.626906 -376.25744 0 1532800 -376.25916 -376.25916 -24.689063 -6.2195408 -36.87934 -30.968308 -376.25916 0 1532900 -376.25923 -376.25923 -0.059513449 0.39628023 -0.19739743 -0.37742314 -376.25923 0 1533000 -376.25923 -376.25923 0.0001190513 0.00061489043 0.0060046251 -0.0062623616 -376.25923 0 1533100 -376.25923 -376.25923 3.383996e-05 2.824642e-05 4.1242668e-05 3.2030791e-05 -376.25923 0 1533175 -376.25923 -376.25923 -1.937002e-07 -3.1792293e-07 9.1330227e-08 -3.5450788e-07 -376.25923 0 Loop time of 0.858904 on 1 procs for 568 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.051020761 -376.25922885 -376.25922885 Force two-norm initial, final = 2.0276 1.023e-09 Force max component initial, final = 0.871328 4.57074e-10 Final line search alpha, max atom move = 1 4.57074e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77491 | 0.77491 | 0.77491 | 0.0 | 90.22 Neigh | 0.025153 | 0.025153 | 0.025153 | 0.0 | 2.93 Comm | 0.01342 | 0.01342 | 0.01342 | 0.0 | 1.56 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.09 Other | | 0.04451 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17944 ave 17944 max 17944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17944 Ave neighs/atom = 154.69 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533175 -376.25238 -376.25238 46.974378 -824.27903 -168.67013 1133.8723 -376.25238 0 1533200 -376.39717 -376.39717 139.59165 256.41719 479.59712 -317.23935 -376.39717 0 1533300 -376.41042 -376.41042 44.77204 51.499438 104.53985 -21.723166 -376.41042 0 1533400 -376.41088 -376.41088 -8.2498039 -10.512244 -6.4893266 -7.7478413 -376.41088 0 1533500 -376.4109 -376.4109 -1.1350876 -1.5790361 -0.62004494 -1.2061817 -376.4109 0 1533600 -376.4109 -376.4109 -0.14995058 -0.22513007 -0.18583232 -0.038889337 -376.4109 0 1533700 -376.4109 -376.4109 -0.0042061333 -0.0039228666 -0.0058172252 -0.0028783081 -376.4109 0 1533800 -376.4109 -376.4109 -1.5655532e-05 -2.1153874e-05 -2.3469736e-05 -2.3429871e-06 -376.4109 0 1533900 -376.4109 -376.4109 1.3431887e-07 -1.5138575e-07 4.0592859e-07 1.4841377e-07 -376.4109 0 1534000 -376.4109 -376.4109 2.5320436e-09 -1.4412458e-09 4.1914854e-09 4.8458911e-09 -376.4109 0 1534011 -376.4109 -376.4109 -1.9573919e-09 -3.4742412e-09 -4.5563013e-09 2.1583666e-09 -376.4109 0 Loop time of 0.947445 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.252381276 -376.410900128 -376.410900128 Force two-norm initial, final = 2.22604 1.22034e-11 Force max component initial, final = 1.4651 5.89372e-12 Final line search alpha, max atom move = 1 5.89372e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86245 | 0.86245 | 0.86245 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017763 | 0.017763 | 0.017763 | 0.0 | 1.87 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.11 Other | | 0.06606 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534011 -376.36341 -376.36341 64.539709 -1105.4232 -12.899658 1311.942 -376.36341 0 1534100 -376.48483 -376.48483 -8.8371378 -1.5828192 -15.711861 -9.216733 -376.48483 0 1534200 -376.48605 -376.48605 -4.0211948 2.5052861 -3.6081487 -10.960722 -376.48605 0 1534300 -376.48646 -376.48646 0.74929569 0.65489469 -1.3281823 2.9211746 -376.48646 0 1534400 -376.48647 -376.48647 -0.038071233 -1.7089953 2.1908114 -0.59602982 -376.48647 0 1534500 -376.48647 -376.48647 0.062215819 0.767468 -0.30141936 -0.27940119 -376.48647 0 1534600 -376.48647 -376.48647 -0.0092387362 0.1110846 -0.10721039 -0.031590414 -376.48647 0 1534700 -376.48647 -376.48647 0.00019958384 -0.0068208516 -0.0028659504 0.010285554 -376.48647 0 1534800 -376.48647 -376.48647 0.00018525555 0.00018525268 0.00020713721 0.00016337675 -376.48647 0 1534883 -376.48647 -376.48647 5.6418092e-06 4.6708783e-06 6.5346956e-06 5.7198537e-06 -376.48647 0 Loop time of 0.96232 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.363412882 -376.486467862 -376.486467862 Force two-norm initial, final = 2.42755 1.27542e-08 Force max component initial, final = 1.69614 8.43689e-09 Final line search alpha, max atom move = 1 8.43689e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8776 | 0.8776 | 0.8776 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018308 | 0.018308 | 0.018308 | 0.0 | 1.90 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.10 Other | | 0.06528 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534883 -376.44989 -376.44989 71.820487 -1098.4704 191.12829 1122.8035 -376.44989 0 1534900 -376.51345 -376.51345 -85.16577 23.442547 -35.278996 -243.66086 -376.51345 0 1535000 -376.52282 -376.52282 -12.760932 -23.557714 -18.08627 3.3611895 -376.52282 0 1535100 -376.52294 -376.52294 -0.025998067 -0.26316089 -0.13049123 0.31565792 -376.52294 0 1535200 -376.52294 -376.52294 -0.0043221664 -0.0083665589 0.00087800982 -0.0054779501 -376.52294 0 1535300 -376.52294 -376.52294 3.7797864e-07 3.5356751e-06 -5.9562103e-07 -1.8061182e-06 -376.52294 0 1535400 -376.52294 -376.52294 9.3647428e-09 -9.3798213e-08 1.5730445e-07 -3.5412007e-08 -376.52294 0 1535415 -376.52294 -376.52294 -8.9861128e-09 7.7842789e-09 -9.4059135e-09 -2.5336704e-08 -376.52294 0 Loop time of 0.593468 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.449888307 -376.522939007 -376.522939007 Force two-norm initial, final = 2.20198 5.3473e-11 Force max component initial, final = 1.45006 3.26247e-11 Final line search alpha, max atom move = 1 3.26247e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54148 | 0.54148 | 0.54148 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010879 | 0.010879 | 0.010879 | 0.0 | 1.83 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.10 Other | | 0.04036 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535415 -376.50909 -376.50909 -366.32293 -1091.2415 85.601537 -93.32888 -376.50909 0 1535500 -376.56601 -376.56601 -26.287543 8.6255961 -51.346762 -36.141463 -376.56601 0 1535600 -376.56636 -376.56636 -3.2015761 -1.6810127 -5.167439 -2.7562766 -376.56636 0 1535700 -376.56641 -376.56641 -0.26800375 -1.2260285 0.99882245 -0.57680518 -376.56641 0 1535800 -376.56641 -376.56641 0.0043790594 0.034351931 -0.028370294 0.0071555403 -376.56641 0 1535900 -376.56641 -376.56641 -9.6790725e-06 -1.5283286e-05 5.0115437e-05 -6.3869368e-05 -376.56641 0 1536000 -376.56641 -376.56641 -1.0041116e-05 -9.9931966e-06 -1.2727366e-05 -7.4027868e-06 -376.56641 0 1536008 -376.56641 -376.56641 -1.0207687e-06 -8.5768748e-06 2.8521403e-06 2.6624284e-06 -376.56641 0 Loop time of 0.673887 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.509091163 -376.566405207 -376.566405207 Force two-norm initial, final = 1.64821 1.22951e-08 Force max component initial, final = 1.40782 1.10787e-08 Final line search alpha, max atom move = 1 1.10787e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61528 | 0.61528 | 0.61528 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012331 | 0.012331 | 0.012331 | 0.0 | 1.83 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.11 Other | | 0.04545 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17754 ave 17754 max 17754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17754 Ave neighs/atom = 153.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536008 -376.63659 -376.63659 -141.19481 226.00305 -14.080505 -635.50696 -376.63659 0 1536100 -376.67906 -376.67906 -10.268583 -12.923166 -6.4033935 -11.479188 -376.67906 0 1536200 -376.6791 -376.6791 0.77065802 0.61251639 0.38989301 1.3095646 -376.6791 0 1536300 -376.6791 -376.6791 0.001424233 0.12230025 -0.083444602 -0.034582951 -376.6791 0 1536400 -376.6791 -376.6791 -0.0014193701 -0.0013879747 -0.0014259193 -0.0014442163 -376.6791 0 1536500 -376.6791 -376.6791 -2.8150481e-08 4.5026534e-07 2.3978373e-07 -7.7450052e-07 -376.6791 0 1536526 -376.6791 -376.6791 1.2726846e-07 -1.7563302e-07 2.9218069e-07 2.652577e-07 -376.6791 0 Loop time of 0.611711 on 1 procs for 518 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 = -376.636592557 -376.679099819 -376.679099819 Force two-norm initial, final = 1.21616 5.68367e-10 Force max component initial, final = 0.818333 3.759e-10 Final line search alpha, max atom move = 1 3.759e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55343 | 0.55343 | 0.55343 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011264 | 0.011264 | 0.011264 | 0.0 | 1.84 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.10 Other | | 0.04628 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536526 -376.7918 -376.7918 -350.61818 590.90824 -106.50656 -1536.2562 -376.7918 0 1536600 -376.84615 -376.84615 46.242819 55.094404 113.08968 -29.455622 -376.84615 0 1536700 -376.84651 -376.84651 22.739353 17.18136 84.61912 -33.582422 -376.84651 0 1536800 -376.84655 -376.84655 -0.59365109 0.16814347 -1.8374906 -0.11160616 -376.84655 0 1536900 -376.84655 -376.84655 0.1073543 -0.0095471967 0.039204736 0.29240535 -376.84655 0 1537000 -376.84655 -376.84655 0.016939234 0.012028803 0.020281796 0.018507104 -376.84655 0 1537100 -376.84655 -376.84655 0.00035015098 0.00043648952 0.00061951649 -5.5530731e-06 -376.84655 0 1537200 -376.84655 -376.84655 3.4396108e-06 -8.0803752e-07 -1.0443704e-06 1.217124e-05 -376.84655 0 1537300 -376.84655 -376.84655 1.9143454e-08 -6.0544354e-08 4.4909191e-08 7.3065523e-08 -376.84655 0 1537349 -376.84655 -376.84655 -1.8379465e-08 -1.9392919e-08 -2.1752522e-08 -1.3992954e-08 -376.84655 0 Loop time of 1.17989 on 1 procs for 823 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.79180091 -376.846554648 -376.846554648 Force two-norm initial, final = 2.2835 4.46918e-11 Force max component initial, final = 1.9763 2.79443e-11 Final line search alpha, max atom move = 1 2.79443e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037104 | 0.037104 | 0.037104 | 0.0 | 3.14 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.08 Other | | 0.0809 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17786 ave 17786 max 17786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17786 Ave neighs/atom = 153.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537349 -376.88435 -376.88435 -83.668951 1779.5694 123.65738 -2154.2336 -376.88435 0 1537400 -376.99391 -376.99391 -262.57183 -249.9113 -349.00862 -188.79558 -376.99391 0 1537500 -377.00182 -377.00182 -2.4572412 -7.5003653 -3.871534 4.0001757 -377.00182 0 1537600 -377.00215 -377.00215 0.3551891 1.3982292 -1.8182875 1.4856256 -377.00215 0 1537700 -377.00216 -377.00216 -0.19063881 -0.17628169 -0.26234501 -0.13328972 -377.00216 0 1537800 -377.00216 -377.00216 -0.015470295 -0.019669258 -0.038118357 0.011376729 -377.00216 0 1537900 -377.00216 -377.00216 0.001985752 0.0027377466 0.0019284532 0.0012910563 -377.00216 0 1537975 -377.00216 -377.00216 2.9131802e-06 4.3854904e-05 -8.0138006e-06 -2.7101563e-05 -377.00216 0 Loop time of 0.889373 on 1 procs for 626 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.884349756 -377.00215619 -377.00215619 Force two-norm initial, final = 3.70128 1.50284e-07 Force max component initial, final = 2.76781 5.59944e-08 Final line search alpha, max atom move = 1 5.59944e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7963 | 0.7963 | 0.7963 | 0.0 | 89.53 Neigh | 0.029017 | 0.029017 | 0.029017 | 0.0 | 3.26 Comm | 0.014829 | 0.014829 | 0.014829 | 0.0 | 1.67 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.08 Other | | 0.04837 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17638 ave 17638 max 17638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17638 Ave neighs/atom = 152.052 Neighbor list builds = 58 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537975 -376.92814 -376.92814 202.30102 2441.196 81.566293 -1915.8592 -376.92814 0 1538000 -377.10238 -377.10238 298.14531 438.81177 310.92345 144.7007 -377.10238 0 1538100 -377.13436 -377.13436 -79.297034 -69.201783 -147.22725 -21.462066 -377.13436 0 1538200 -377.13672 -377.13672 -43.45507 -53.842127 -101.50646 24.983374 -377.13672 0 1538300 -377.13691 -377.13691 -0.30997766 0.059225531 -0.093999155 -0.89515936 -377.13691 0 1538400 -377.13692 -377.13692 1.0254519 2.9248556 -0.34491814 0.49641835 -377.13692 0 1538500 -377.13692 -377.13692 0.21231005 0.38223574 0.10630357 0.14839085 -377.13692 0 1538600 -377.13692 -377.13692 0.0065615275 0.00013074682 0.0056094799 0.013944356 -377.13692 0 1538634 -377.13692 -377.13692 0.012289692 0.013165191 0.012344544 0.011359342 -377.13692 0 Loop time of 0.85456 on 1 procs for 659 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 = -376.928135747 -377.136918745 -377.136918745 Force two-norm initial, final = 4.13115 3.8533e-05 Force max component initial, final = 3.13416 1.67796e-05 Final line search alpha, max atom move = 1 1.67796e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73629 | 0.73629 | 0.73629 | 0.0 | 86.16 Neigh | 0.045477 | 0.045477 | 0.045477 | 0.0 | 5.32 Comm | 0.0164 | 0.0164 | 0.0164 | 0.0 | 1.92 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.10 Other | | 0.05538 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17958 ave 17958 max 17958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17958 Ave neighs/atom = 154.81 Neighbor list builds = 87 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538634 -376.8585 -376.8585 789.18454 3108.4519 276.1157 -1017.014 -376.8585 0 1538700 -377.12007 -377.12007 -70.048933 -70.192388 -60.227523 -79.726888 -377.12007 0 1538800 -377.12288 -377.12288 -13.208775 -18.196971 1.3387579 -22.768111 -377.12288 0 1538900 -377.12322 -377.12322 0.029783816 -0.49108646 2.8289709 -2.248533 -377.12322 0 1539000 -377.12323 -377.12323 -0.085066631 0.22775058 0.48147442 -0.96442489 -377.12323 0 1539100 -377.12323 -377.12323 -0.093246999 -0.12121455 -0.12168648 -0.036839965 -377.12323 0 1539200 -377.12323 -377.12323 -0.031409187 -0.022233276 0.013005008 -0.084999294 -377.12323 0 1539300 -377.12323 -377.12323 -0.063309725 -0.041769135 -0.098587262 -0.049572779 -377.12323 0 1539400 -377.12323 -377.12323 -0.00025510923 -0.00049998001 0.0014188668 -0.0016842145 -377.12323 0 1539500 -377.12323 -377.12323 1.7092257e-05 8.6602282e-09 2.815153e-05 2.3116581e-05 -377.12323 0 1539514 -377.12323 -377.12323 2.5495896e-06 -1.882271e-05 2.1444866e-05 5.026613e-06 -377.12323 0 Loop time of 1.05571 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.858495283 -377.123227239 -377.123227239 Force two-norm initial, final = 4.43184 3.84001e-08 Force max component initial, final = 3.9864 2.75226e-08 Final line search alpha, max atom move = 1 2.75226e-08 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93079 | 0.93079 | 0.93079 | 0.0 | 88.17 Neigh | 0.026904 | 0.026904 | 0.026904 | 0.0 | 2.55 Comm | 0.020163 | 0.020163 | 0.020163 | 0.0 | 1.91 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.10 Other | | 0.07661 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17902 ave 17902 max 17902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17902 Ave neighs/atom = 154.328 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539514 -376.56456 -376.56456 1814.1077 3318.8114 1011.7925 1111.7191 -376.56456 0 1539600 -376.91175 -376.91175 69.257672 64.620338 73.171699 69.98098 -376.91175 0 1539700 -376.91246 -376.91246 0.39802532 0.19361163 9.0207459 -8.0202816 -376.91246 0 1539800 -376.91248 -376.91248 -0.59788437 -0.51014613 -0.61239397 -0.671113 -376.91248 0 1539900 -376.91248 -376.91248 -0.010740248 -0.049362682 0.024898955 -0.0077570173 -376.91248 0 1540000 -376.91248 -376.91248 -0.0010586611 -0.0013301859 -0.0010037383 -0.00084205901 -376.91248 0 1540100 -376.91248 -376.91248 -1.9327355e-06 -1.0356253e-05 3.3492548e-06 1.2087913e-06 -376.91248 0 1540200 -376.91248 -376.91248 -3.0480481e-07 -3.3204926e-07 -3.7910241e-07 -2.0326275e-07 -376.91248 0 1540300 -376.91248 -376.91248 -1.0092532e-08 -2.3244971e-08 1.691174e-08 -2.3944364e-08 -376.91248 0 1540389 -376.91248 -376.91248 2.2306815e-09 3.5759193e-09 3.6962994e-09 -5.8017415e-10 -376.91248 0 Loop time of 1.01912 on 1 procs for 875 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 = -376.564563234 -376.912478029 -376.912478029 Force two-norm initial, final = 5.00326 1.07159e-11 Force max component initial, final = 4.25683 4.7522e-12 Final line search alpha, max atom move = 1 4.7522e-12 Iterations, force evaluations = 875 1749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90764 | 0.90764 | 0.90764 | 0.0 | 89.06 Neigh | 0.016374 | 0.016374 | 0.016374 | 0.0 | 1.61 Comm | 0.025321 | 0.025321 | 0.025321 | 0.0 | 2.48 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.11 Other | | 0.06853 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18084 ave 18084 max 18084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18084 Ave neighs/atom = 155.897 Neighbor list builds = 30 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540389 -376.18907 -376.18907 1990.9458 1959.9996 1166.1116 2846.7261 -376.18907 0 1540400 -376.51229 -376.51229 -423.46048 -65.664812 -1424.7039 219.98733 -376.51229 0 1540500 -376.59447 -376.59447 -65.587063 -11.07922 -181.37743 -4.3045349 -376.59447 0 1540600 -376.59959 -376.59959 1.4038018 9.2185556 -0.50958724 -4.4975631 -376.59959 0 1540700 -376.5996 -376.5996 -1.1815837 -1.4380333 -3.1760247 1.069307 -376.5996 0 1540800 -376.5996 -376.5996 -0.036977508 -0.028739689 -0.13210956 0.049916722 -376.5996 0 1540900 -376.5996 -376.5996 -0.00056229572 -0.00014982915 0.0021153351 -0.0036523931 -376.5996 0 1541000 -376.5996 -376.5996 0.00020615676 0.00015720306 0.00015962935 0.00030163788 -376.5996 0 1541100 -376.5996 -376.5996 -1.6851804e-05 -1.3155353e-05 -1.9483951e-05 -1.7916109e-05 -376.5996 0 1541200 -376.5996 -376.5996 2.5177305e-08 3.2929959e-08 -2.5373706e-08 6.7975663e-08 -376.5996 0 1541300 -376.5996 -376.5996 7.2777655e-10 -8.5110675e-09 -8.6132411e-10 1.1555721e-08 -376.5996 0 1541382 -376.5996 -376.5996 -3.2407659e-09 -3.8168791e-09 -2.9415747e-10 -5.6112612e-09 -376.5996 0 Loop time of 1.18189 on 1 procs for 993 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 = -376.189072539 -376.599598222 -376.599598222 Force two-norm initial, final = 5.15218 8.84918e-12 Force max component initial, final = 3.65854 7.19705e-12 Final line search alpha, max atom move = 1 7.19705e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.052 | 1.052 | 1.052 | 0.0 | 89.01 Neigh | 0.025058 | 0.025058 | 0.025058 | 0.0 | 2.12 Comm | 0.023046 | 0.023046 | 0.023046 | 0.0 | 1.95 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.10 Other | | 0.08042 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 156.086 Neighbor list builds = 48 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541382 -375.97524 -375.97524 1694.9466 677.54696 835.76087 3571.5319 -375.97524 0 1541400 -376.29675 -376.29675 -22.701504 38.279318 -53.280562 -53.103267 -376.29675 0 1541500 -376.35136 -376.35136 97.261413 66.769626 208.93626 16.078356 -376.35136 0 1541600 -376.35474 -376.35474 -0.84134996 15.151195 -27.665624 9.9903789 -376.35474 0 1541700 -376.35506 -376.35506 -0.56511749 -0.22919929 -2.6764703 1.2103172 -376.35506 0 1541800 -376.35506 -376.35506 -3.0582039 -2.3427516 -2.3064805 -4.5253795 -376.35506 0 1541900 -376.35506 -376.35506 0.00050168224 0.0017018813 0.0014876057 -0.0016844403 -376.35506 0 1542000 -376.35506 -376.35506 0.0004844676 -0.00072478237 0.0025503437 -0.00037215849 -376.35506 0 1542100 -376.35506 -376.35506 -1.2326766e-08 -3.6655467e-08 -7.2245904e-08 7.1921073e-08 -376.35506 0 1542200 -376.35506 -376.35506 -1.7755946e-08 2.7235058e-08 -4.8705787e-08 -3.1797107e-08 -376.35506 0 1542257 -376.35506 -376.35506 -6.8850238e-09 -1.0443654e-08 -1.3247906e-08 3.0364882e-09 -376.35506 0 Loop time of 1.05402 on 1 procs for 875 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 = -375.975241705 -376.355058685 -376.355058685 Force two-norm initial, final = 5.29218 2.40101e-11 Force max component initial, final = 4.59831 1.7112e-11 Final line search alpha, max atom move = 1 1.7112e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93274 | 0.93274 | 0.93274 | 0.0 | 88.49 Neigh | 0.029898 | 0.029898 | 0.029898 | 0.0 | 2.84 Comm | 0.020431 | 0.020431 | 0.020431 | 0.0 | 1.94 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.10 Other | | 0.06971 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542257 -375.90616 -375.90616 1312.0416 -94.300434 363.75692 3666.6684 -375.90616 0 1542300 -376.17283 -376.17283 124.21167 101.34133 278.04671 -6.7530214 -376.17283 0 1542400 -376.20628 -376.20628 382.88777 344.23297 314.10929 490.32106 -376.20628 0 1542500 -376.21423 -376.21423 -25.418042 -91.944586 -19.27285 34.96331 -376.21423 0 1542600 -376.21625 -376.21625 20.336245 -12.619513 67.584568 6.0436793 -376.21625 0 1542700 -376.21632 -376.21632 -0.28015761 -0.06798768 -0.43815968 -0.33432547 -376.21632 0 1542800 -376.21632 -376.21632 0.0080347826 0.055478946 -0.02489253 -0.0064820682 -376.21632 0 1542835 -376.21632 -376.21632 -0.0017758541 -0.01251202 0.010035903 -0.0028514456 -376.21632 0 Loop time of 0.716254 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 = -375.90616383 -376.216323535 -376.216323535 Force two-norm initial, final = 5.17086 2.53608e-05 Force max component initial, final = 4.73244 1.63311e-05 Final line search alpha, max atom move = 1 1.63311e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59892 | 0.59892 | 0.59892 | 0.0 | 83.62 Neigh | 0.043547 | 0.043547 | 0.043547 | 0.0 | 6.08 Comm | 0.018706 | 0.018706 | 0.018706 | 0.0 | 2.61 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.10 Other | | 0.05427 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 153.534 Neighbor list builds = 84 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542835 -375.98177 -375.98177 699.5078 -498.89396 -51.874409 2649.2918 -375.98177 0 1542900 -376.12947 -376.12947 -127.22704 -175.79998 -155.41714 -50.464012 -376.12947 0 1543000 -376.13215 -376.13215 -16.156599 -7.0785271 6.3643174 -47.755588 -376.13215 0 1543100 -376.13237 -376.13237 0.53109731 0.76033948 -2.53843 3.3713824 -376.13237 0 1543200 -376.13237 -376.13237 0.11492059 0.72234845 -0.42683895 0.049252288 -376.13237 0 1543300 -376.13237 -376.13237 0.020770705 0.067064474 -0.026058445 0.021306085 -376.13237 0 1543400 -376.13237 -376.13237 0.0091706541 0.0066500587 0.014093598 0.0067683056 -376.13237 0 Loop time of 0.642711 on 1 procs for 565 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 = -375.98176917 -376.132373022 -376.132373022 Force two-norm initial, final = 3.81838 3.7177e-05 Force max component initial, final = 3.43634 1.83137e-05 Final line search alpha, max atom move = 1 1.83137e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58151 | 0.58151 | 0.58151 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017231 | 0.017231 | 0.017231 | 0.0 | 2.68 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.11 Other | | 0.04318 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17602 ave 17602 max 17602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17602 Ave neighs/atom = 151.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543400 -375.92612 -375.92612 392.33422 -614.19855 -120.54573 1911.7469 -375.92612 0 1543500 -376.02584 -376.02584 3.5816455 -0.21618143 17.007586 -6.0464679 -376.02584 0 1543600 -376.02606 -376.02606 -5.0189859 -2.490268 -9.2177959 -3.3488938 -376.02606 0 1543700 -376.02607 -376.02607 0.48974609 0.30599541 0.1296513 1.0335916 -376.02607 0 1543800 -376.02607 -376.02607 0.13237575 0.09123499 -0.004377939 0.31027019 -376.02607 0 1543900 -376.02607 -376.02607 -0.099125034 -0.10025674 -0.10225855 -0.094859812 -376.02607 0 1544000 -376.02607 -376.02607 0.0075632376 0.0039858829 0.013500158 0.0052036715 -376.02607 0 1544100 -376.02607 -376.02607 1.4625942e-05 0.00014220821 -0.00054243379 0.0004441034 -376.02607 0 1544200 -376.02607 -376.02607 -4.0291383e-08 2.018438e-08 -1.4952241e-07 8.4638851e-09 -376.02607 0 1544290 -376.02607 -376.02607 -1.781964e-08 -3.0378126e-08 5.4024317e-09 -2.8483226e-08 -376.02607 0 Loop time of 1.01274 on 1 procs for 890 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 = -375.926123147 -376.026071575 -376.026071575 Force two-norm initial, final = 2.914 5.51021e-11 Force max component initial, final = 2.48345 3.95079e-11 Final line search alpha, max atom move = 1 3.95079e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92267 | 0.92267 | 0.92267 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018911 | 0.018911 | 0.018911 | 0.0 | 1.87 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.10 Other | | 0.06994 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544290 -375.79877 -375.79877 474.8151 -41.467273 -78.71156 1544.6241 -375.79877 0 1544300 -375.8586 -375.8586 326.33733 617.94853 1167.5332 -806.46969 -375.8586 0 1544400 -375.87571 -375.87571 -10.676118 16.533425 -16.044457 -32.517321 -375.87571 0 1544500 -375.87587 -375.87587 -0.55110751 5.5613574 -4.8576351 -2.3570448 -375.87587 0 1544600 -375.87587 -375.87587 -0.27882181 -0.064614281 -0.50766535 -0.2641858 -375.87587 0 1544700 -375.87587 -375.87587 0.38772406 0.60100068 0.53678202 0.025389474 -375.87587 0 1544800 -375.87587 -375.87587 -0.0057115133 -0.016681424 -0.012235365 0.011782249 -375.87587 0 1544896 -375.87587 -375.87587 0.00070014311 -3.8574762e-05 -0.00036531882 0.0025043229 -375.87587 0 Loop time of 0.69775 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.798766848 -375.875869761 -375.875869761 Force two-norm initial, final = 2.27114 4.74576e-06 Force max component initial, final = 2.00711 3.25534e-06 Final line search alpha, max atom move = 1 3.25534e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63279 | 0.63279 | 0.63279 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013237 | 0.013237 | 0.013237 | 0.0 | 1.90 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.10 Other | | 0.0509 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544896 -375.56919 -375.56919 256.30371 185.85065 -17.268315 600.32879 -375.56919 0 1544900 -375.59241 -375.59241 -664.27783 231.75217 -2524.0053 299.41967 -375.59241 0 1545000 -375.64548 -375.64548 -38.598079 -13.978489 -55.012505 -46.803242 -375.64548 0 1545100 -375.64564 -375.64564 -1.1003787 3.6665715 9.6887612 -16.656469 -375.64564 0 1545200 -375.64567 -375.64567 2.5820033 0.67227046 2.7319044 4.3418349 -375.64567 0 1545300 -375.64567 -375.64567 -0.034486247 0.07394913 -0.27228997 0.094882097 -375.64567 0 1545400 -375.64567 -375.64567 -0.0010004704 -0.01167991 -0.0075939723 0.016272471 -375.64567 0 1545500 -375.64567 -375.64567 -0.00015399521 -0.00097684966 0.00015316948 0.00036169454 -375.64567 0 1545600 -375.64567 -375.64567 -8.972336e-06 -4.3856222e-05 4.3477252e-05 -2.6538038e-05 -375.64567 0 1545700 -375.64567 -375.64567 4.3908013e-10 -5.48113e-09 -1.4810921e-08 2.1609291e-08 -375.64567 0 1545739 -375.64567 -375.64567 6.0544566e-09 1.1426646e-08 4.6126718e-09 2.1240521e-09 -375.64567 0 Loop time of 0.960972 on 1 procs for 843 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 = -375.569190735 -375.64567149 -375.64567149 Force two-norm initial, final = 1.14791 2.67406e-11 Force max component initial, final = 0.780691 1.48588e-11 Final line search alpha, max atom move = 1 1.48588e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8748 | 0.8748 | 0.8748 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018323 | 0.018323 | 0.018323 | 0.0 | 1.91 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.10 Other | | 0.0667 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17542 ave 17542 max 17542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17542 Ave neighs/atom = 151.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545739 -375.31589 -375.31589 207.31742 744.86548 30.99851 -153.91174 -375.31589 0 1545800 -375.4594 -375.4594 -237.88685 -547.25877 -160.41546 -5.9863164 -375.4594 0 1545900 -375.4656 -375.4656 -6.1760768 8.5169887 -8.0458664 -18.999353 -375.4656 0 1546000 -375.46597 -375.46597 1.459071 -1.1234797 -0.4388149 5.9395076 -375.46597 0 1546100 -375.46598 -375.46598 -0.75966536 -5.1571062 2.4055756 0.47253446 -375.46598 0 1546200 -375.46598 -375.46598 -0.015491132 -0.023141199 -0.0017627945 -0.021569404 -375.46598 0 1546251 -375.46598 -375.46598 0.020739734 0.017448455 0.024913943 0.019856804 -375.46598 0 Loop time of 0.599172 on 1 procs for 512 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 = -375.31589481 -375.465984414 -375.465984414 Force two-norm initial, final = 1.31968 4.76808e-05 Force max component initial, final = 0.969209 3.24132e-05 Final line search alpha, max atom move = 1 3.24132e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5459 | 0.5459 | 0.5459 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011196 | 0.011196 | 0.011196 | 0.0 | 1.87 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.10 Other | | 0.04139 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17580 ave 17580 max 17580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17580 Ave neighs/atom = 151.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546251 -375.29098 -375.29098 -149.88112 531.41258 122.97109 -1104.027 -375.29098 0 1546300 -375.41005 -375.41005 -137.39525 15.504896 -301.44104 -126.2496 -375.41005 0 1546400 -375.41263 -375.41263 -7.6658705 -8.0867504 -10.209342 -4.7015193 -375.41263 0 1546500 -375.41268 -375.41268 6.1110666 9.108921 2.2503523 6.9739265 -375.41268 0 1546600 -375.41268 -375.41268 -0.0039130719 -0.06654506 0.021653212 0.033152632 -375.41268 0 1546700 -375.41268 -375.41268 1.1920966e-05 -1.7794461e-05 2.6457973e-05 2.7099386e-05 -375.41268 0 1546800 -375.41268 -375.41268 4.5680075e-07 -7.2250971e-06 7.6800477e-06 9.1545167e-07 -375.41268 0 1546900 -375.41268 -375.41268 1.5123636e-07 5.1614329e-08 -1.6479142e-07 5.6688619e-07 -375.41268 0 1547000 -375.41268 -375.41268 2.5875798e-08 8.0995677e-09 4.5096078e-08 2.4431747e-08 -375.41268 0 1547044 -375.41268 -375.41268 -2.4630244e-09 -3.3698707e-09 -2.3730112e-09 -1.6461912e-09 -375.41268 0 Loop time of 0.914647 on 1 procs for 793 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 = -375.290983332 -375.412681718 -375.412681718 Force two-norm initial, final = 1.90053 7.43996e-12 Force max component initial, final = 1.43667 4.37641e-12 Final line search alpha, max atom move = 1 4.37641e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83321 | 0.83321 | 0.83321 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017136 | 0.017136 | 0.017136 | 0.0 | 1.87 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.10 Other | | 0.06318 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17600 ave 17600 max 17600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17600 Ave neighs/atom = 151.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547044 -375.33869 -375.33869 -108.59283 982.82915 160.26132 -1468.8689 -375.33869 0 1547100 -375.47101 -375.47101 95.456982 59.946509 72.824423 153.60001 -375.47101 0 1547200 -375.47282 -375.47282 -7.7966843 5.1196314 -9.2284797 -19.281205 -375.47282 0 1547300 -375.47297 -375.47297 -3.3721573 -4.7745986 -2.5860151 -2.7558583 -375.47297 0 1547400 -375.47298 -375.47298 0.21836786 0.0076920296 0.97300867 -0.32559711 -375.47298 0 1547500 -375.47298 -375.47298 0.035498747 -0.070882886 0.17473043 0.0026487012 -375.47298 0 1547600 -375.47298 -375.47298 0.1282453 0.15194866 -0.010482613 0.24326984 -375.47298 0 1547700 -375.47298 -375.47298 0.047838725 0.047762726 0.07361638 0.02213707 -375.47298 0 1547800 -375.47298 -375.47298 -0.00057966805 0.00022580812 -0.00045645773 -0.0015083545 -375.47298 0 1547900 -375.47298 -375.47298 -8.0799794e-06 -1.4719444e-05 -6.1166563e-06 -3.4038379e-06 -375.47298 0 1547985 -375.47298 -375.47298 -8.8267733e-08 -1.0077991e-07 -9.9414131e-08 -6.4609158e-08 -375.47298 0 Loop time of 1.0892 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 = -375.33869473 -375.472976582 -375.472976582 Force two-norm initial, final = 2.61589 2.07344e-10 Force max component initial, final = 1.90855 1.30439e-10 Final line search alpha, max atom move = 1 1.30439e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99105 | 0.99105 | 0.99105 | 0.0 | 90.99 Neigh | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.12 Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 1.85 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.10 Other | | 0.07547 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17754 ave 17754 max 17754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17754 Ave neighs/atom = 153.052 Neighbor list builds = 3 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547985 -375.48945 -375.48945 -433.23346 808.10274 41.451787 -2149.2549 -375.48945 0 1548000 -375.60392 -375.60392 -534.58986 -877.53076 -694.57806 -31.660751 -375.60392 0 1548100 -375.62571 -375.62571 -13.971049 -10.656408 -0.41404515 -30.842694 -375.62571 0 1548200 -375.62598 -375.62598 2.582206 -0.17787228 5.2645845 2.6599057 -375.62598 0 1548300 -375.62602 -375.62602 0.42797889 -0.91578922 2.7004085 -0.50068264 -375.62602 0 1548400 -375.62602 -375.62602 -0.3090275 -0.41037642 0.046947455 -0.56365354 -375.62602 0 1548500 -375.62602 -375.62602 -0.24843165 -0.14708436 -0.46481231 -0.13339826 -375.62602 0 1548600 -375.62602 -375.62602 -0.034918508 -0.040781763 -0.055672036 -0.0083017244 -375.62602 0 1548700 -375.62602 -375.62602 0.18132833 0.024856793 -0.056254785 0.57538298 -375.62602 0 1548800 -375.62602 -375.62602 -0.00048594134 -0.00047287042 0.00047550871 -0.0014604623 -375.62602 0 1548900 -375.62602 -375.62602 -9.8272743e-06 -5.287242e-05 3.5550986e-05 -1.2160389e-05 -375.62602 0 1549000 -375.62602 -375.62602 -3.2534748e-07 -1.8847927e-06 2.2512558e-06 -1.3425056e-06 -375.62602 0 1549100 -375.62602 -375.62602 1.5526849e-08 8.7955001e-09 -2.627903e-09 4.0412951e-08 -375.62602 0 1549138 -375.62602 -375.62602 -1.6188334e-09 -5.074961e-09 5.3220868e-09 -5.1036262e-09 -375.62602 0 Loop time of 1.33723 on 1 procs for 1153 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 = -375.489447463 -375.626020918 -375.626020918 Force two-norm initial, final = 3.27809 1.95979e-11 Force max component initial, final = 2.78742 6.87708e-12 Final line search alpha, max atom move = 1 6.87708e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1934 | 1.1934 | 1.1934 | 0.0 | 89.24 Neigh | 0.024081 | 0.024081 | 0.024081 | 0.0 | 1.80 Comm | 0.026466 | 0.026466 | 0.026466 | 0.0 | 1.98 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 0.10 Other | | 0.09174 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17484 ave 17484 max 17484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17484 Ave neighs/atom = 150.724 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549138 -375.64006 -375.64006 -212.58593 1004.1207 282.36839 -1924.2468 -375.64006 0 1549200 -375.79745 -375.79745 -5.7043652 6.6027028 -44.955602 21.239803 -375.79745 0 1549300 -375.79802 -375.79802 0.27281592 6.8678014 -1.5917064 -4.4576472 -375.79802 0 1549400 -375.79803 -375.79803 -2.5826368 -2.4372336 -3.2607492 -2.0499274 -375.79803 0 1549500 -375.79804 -375.79804 0.46769075 0.16579369 0.46204454 0.77523401 -375.79804 0 1549600 -375.79804 -375.79804 -0.18187332 -0.36054625 -0.18435313 -0.00072058455 -375.79804 0 1549700 -375.79804 -375.79804 -0.24870793 -0.33495258 -0.27546599 -0.13570522 -375.79804 0 1549800 -375.79804 -375.79804 -0.093561904 0.034501327 -0.037103549 -0.27808349 -375.79804 0 1549900 -375.79804 -375.79804 0.048569301 0.07517885 -0.0097283776 0.08025743 -375.79804 0 1549958 -375.79804 -375.79804 -0.0015284125 -0.0014601392 -0.001508443 -0.0016166552 -375.79804 0 Loop time of 0.956915 on 1 procs for 820 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.64005625 -375.798036277 -375.798036277 Force two-norm initial, final = 3.21973 3.58765e-06 Force max component initial, final = 2.48829 2.09536e-06 Final line search alpha, max atom move = 1 2.09536e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.872 | 0.872 | 0.872 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017712 | 0.017712 | 0.017712 | 0.0 | 1.85 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.10 Other | | 0.06604 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549958 -375.75629 -375.75629 -142.58771 697.43362 207.64958 -1332.8463 -375.75629 0 1550000 -375.96325 -375.96325 -201.09769 -366.46084 -143.00889 -93.823359 -375.96325 0 1550100 -375.96879 -375.96879 -9.380349 -2.1986825 -11.96529 -13.977075 -375.96879 0 1550200 -375.96921 -375.96921 -0.50499783 0.84034658 -3.5370661 1.181726 -375.96921 0 1550300 -375.96921 -375.96921 -0.57766321 0.1270927 -1.1444041 -0.71567822 -375.96921 0 1550400 -375.96922 -375.96922 0.18420202 0.26197449 0.13501959 0.15561197 -375.96922 0 1550500 -375.96922 -375.96922 0.0032700563 -0.0077105127 0.014212582 0.0033081 -375.96922 0 1550558 -375.96922 -375.96922 -8.2436561e-05 0.0020806336 0.0026077109 -0.0049356542 -375.96922 0 Loop time of 0.719268 on 1 procs for 600 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 = -375.756291321 -375.969215108 -375.969215108 Force two-norm initial, final = 2.606 8.25874e-06 Force max component initial, final = 1.72152 6.3764e-06 Final line search alpha, max atom move = 1 6.3764e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65418 | 0.65418 | 0.65418 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015073 | 0.015073 | 0.015073 | 0.0 | 2.10 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.09 Other | | 0.04921 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550558 -375.92073 -375.92073 11.283931 746.92046 -7.7748879 -705.29378 -375.92073 0 1550600 -376.13348 -376.13348 -316.09367 -237.1965 -129.80556 -581.27896 -376.13348 0 1550700 -376.13879 -376.13879 45.447512 42.050461 43.807876 50.484199 -376.13879 0 1550800 -376.1405 -376.1405 -3.0498454 -3.3187325 -2.5003243 -3.3304792 -376.1405 0 1550900 -376.1405 -376.1405 0.44624562 0.27168435 0.63889251 0.42816001 -376.1405 0 1551000 -376.14051 -376.14051 0.061815283 -0.056993198 0.28992056 -0.047481513 -376.14051 0 1551100 -376.14051 -376.14051 -0.12856688 -0.035055217 -0.22895734 -0.12168807 -376.14051 0 1551200 -376.14051 -376.14051 -0.025642279 0.0046445048 -0.00076186643 -0.080809476 -376.14051 0 1551300 -376.14051 -376.14051 1.2694352e-05 -0.00086662702 -0.0012648887 0.0021695988 -376.14051 0 1551311 -376.14051 -376.14051 0.00026695577 0.002496785 0.00034681993 -0.0020427376 -376.14051 0 Loop time of 0.857081 on 1 procs for 753 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.920727188 -376.140505331 -376.140505331 Force two-norm initial, final = 2.1988 4.76139e-06 Force max component initial, final = 0.964117 3.22603e-06 Final line search alpha, max atom move = 1 3.22603e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7816 | 0.7816 | 0.7816 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 1.84 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.12 Other | | 0.05855 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551311 -376.10167 -376.10167 128.92302 131.13863 37.301404 218.32902 -376.10167 0 1551400 -376.31068 -376.31068 40.975188 79.496271 169.44533 -126.01603 -376.31068 0 1551500 -376.31245 -376.31245 -2.3486669 1.9490995 1.7837351 -10.778835 -376.31245 0 1551600 -376.31257 -376.31257 5.5844808 8.7593387 -1.409302 9.4034056 -376.31257 0 1551700 -376.31257 -376.31257 -0.018054769 -0.22653503 0.36079592 -0.1884252 -376.31257 0 1551800 -376.31257 -376.31257 -0.0028866695 0.0046233523 -0.010271896 -0.0030114652 -376.31257 0 1551900 -376.31257 -376.31257 -0.00025744025 -0.00023798584 -0.00021772779 -0.00031660713 -376.31257 0 1552000 -376.31257 -376.31257 4.3340678e-07 4.9368854e-06 8.7111468e-06 -1.2347812e-05 -376.31257 0 1552100 -376.31257 -376.31257 -9.8021002e-08 -9.4698341e-08 -1.4162283e-07 -5.7741837e-08 -376.31257 0 1552200 -376.31257 -376.31257 2.4421787e-08 3.5760286e-08 1.9382366e-08 1.8122707e-08 -376.31257 0 1552204 -376.31257 -376.31257 1.5337062e-09 2.514656e-09 5.2217052e-09 -3.1352427e-09 -376.31257 0 Loop time of 1.02107 on 1 procs for 893 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 = -376.101668784 -376.312573597 -376.312573597 Force two-norm initial, final = 1.79723 1.07096e-11 Force max component initial, final = 0.595121 6.74122e-12 Final line search alpha, max atom move = 1 6.74122e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93127 | 0.93127 | 0.93127 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01897 | 0.01897 | 0.01897 | 0.0 | 1.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.10 Other | | 0.06964 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17754 ave 17754 max 17754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17754 Ave neighs/atom = 153.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552204 -376.25364 -376.25364 -153.00667 -951.51971 -99.163795 591.66349 -376.25364 0 1552300 -376.45028 -376.45028 -63.632826 -15.066477 -81.963322 -93.86868 -376.45028 0 1552400 -376.4511 -376.4511 -4.2644439 17.10507 -10.274892 -19.62351 -376.4511 0 1552500 -376.45113 -376.45113 0.94729282 0.35177028 2.4031285 0.086979708 -376.45113 0 1552600 -376.45113 -376.45113 0.83368242 1.1993233 0.73640698 0.56531696 -376.45113 0 1552700 -376.45113 -376.45113 -0.0035677625 -0.03935056 0.013377636 0.015269636 -376.45113 0 1552800 -376.45113 -376.45113 -0.00057449039 -0.0007324891 -0.00040667393 -0.00058430813 -376.45113 0 1552882 -376.45113 -376.45113 -6.0534767e-05 -9.7446068e-05 -2.1038248e-05 -6.3119985e-05 -376.45113 0 Loop time of 0.783887 on 1 procs for 678 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 = -376.253641607 -376.451132413 -376.451132413 Force two-norm initial, final = 2.19765 1.54502e-07 Force max component initial, final = 1.22796 1.26036e-07 Final line search alpha, max atom move = 1 1.26036e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71352 | 0.71352 | 0.71352 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015388 | 0.015388 | 0.015388 | 0.0 | 1.96 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.10 Other | | 0.05406 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552882 -376.36676 -376.36676 184.37465 -888.4152 -89.5433 1531.0825 -376.36676 0 1552900 -376.52989 -376.52989 147.38349 155.51757 -278.43411 565.067 -376.52989 0 1553000 -376.54949 -376.54949 -15.723308 -45.675584 39.148005 -40.642346 -376.54949 0 1553100 -376.55055 -376.55055 2.852566 14.574718 4.0964797 -10.1135 -376.55055 0 1553200 -376.55058 -376.55058 0.97223409 0.33293998 2.4167192 0.16704305 -376.55058 0 1553300 -376.55058 -376.55058 0.81651094 0.66531077 0.18282578 1.6013963 -376.55058 0 1553400 -376.55058 -376.55058 0.01962548 0.023169246 0.018534774 0.017172419 -376.55058 0 1553466 -376.55058 -376.55058 0.0031230848 0.0003439298 0.0023997813 0.0066255433 -376.55058 0 Loop time of 0.655123 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.366757933 -376.550582546 -376.550582546 Force two-norm initial, final = 2.71392 9.22812e-06 Force max component initial, final = 1.97471 8.52002e-06 Final line search alpha, max atom move = 1 8.52002e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59248 | 0.59248 | 0.59248 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01235 | 0.01235 | 0.01235 | 0.0 | 1.89 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.04947 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553466 -376.44349 -376.44349 322.11769 -966.16986 18.301381 1914.2215 -376.44349 0 1553500 -376.57473 -376.57473 88.359542 -152.99461 38.006504 380.06673 -376.57473 0 1553600 -376.58 -376.58 -11.924505 7.0407367 -11.297074 -31.517179 -376.58 0 1553700 -376.58009 -376.58009 4.9579389 3.1200956 8.9316686 2.8220526 -376.58009 0 1553800 -376.58009 -376.58009 -0.17023881 0.028546069 -0.14104263 -0.39821987 -376.58009 0 1553900 -376.58009 -376.58009 -0.0248013 -0.014158702 -0.033071454 -0.027173743 -376.58009 0 1554000 -376.58009 -376.58009 2.360215e-05 5.364095e-05 -3.9662556e-05 5.6828055e-05 -376.58009 0 1554023 -376.58009 -376.58009 -3.5768089e-06 -8.6068964e-05 4.7304363e-05 2.8034173e-05 -376.58009 0 Loop time of 0.65086 on 1 procs for 557 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 = -376.443493424 -376.58009013 -376.58009013 Force two-norm initial, final = 2.9984 1.40703e-07 Force max component initial, final = 2.47021 1.11409e-07 Final line search alpha, max atom move = 1 1.11409e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59152 | 0.59152 | 0.59152 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012763 | 0.012763 | 0.012763 | 0.0 | 1.96 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.10 Other | | 0.04583 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554023 -376.48004 -376.48004 329.30725 -1064.0766 125.42191 1926.5764 -376.48004 0 1554100 -376.57626 -376.57626 -16.690582 -20.986389 2.3375677 -31.422924 -376.57626 0 1554200 -376.57802 -376.57802 -8.0282135 -12.09387 -16.866452 4.875682 -376.57802 0 1554300 -376.57809 -376.57809 0.094784343 0.54704321 0.10050008 -0.36319027 -376.57809 0 1554400 -376.57809 -376.57809 -0.074715768 -0.070782155 -0.077708723 -0.075656425 -376.57809 0 1554442 -376.57809 -376.57809 -0.062209023 -0.052667843 -0.056896168 -0.077063059 -376.57809 0 Loop time of 0.490598 on 1 procs for 419 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 = -376.48003788 -376.578094226 -376.578094226 Force two-norm initial, final = 2.9801 0.000141291 Force max component initial, final = 2.48766 9.93128e-05 Final line search alpha, max atom move = 1 9.93128e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44756 | 0.44756 | 0.44756 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089803 | 0.0089803 | 0.0089803 | 0.0 | 1.83 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.11 Other | | 0.03347 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554442 -376.54417 -376.54417 238.02276 -724.12867 101.33004 1336.8669 -376.54417 0 1554500 -376.60663 -376.60663 129.44945 149.62463 119.53466 119.18905 -376.60663 0 1554600 -376.60837 -376.60837 36.467607 65.073311 32.421152 11.908358 -376.60837 0 1554700 -376.60845 -376.60845 1.292804 4.7991455 -1.0012795 0.080545957 -376.60845 0 1554800 -376.60845 -376.60845 -0.099676181 -0.39275258 -1.1087681 1.2024921 -376.60845 0 1554900 -376.60845 -376.60845 -0.0059767129 -0.0085545939 -0.01982553 0.010449986 -376.60845 0 1555000 -376.60845 -376.60845 0.0017559401 -0.0020126749 0.00090699549 0.0063734996 -376.60845 0 1555100 -376.60845 -376.60845 4.2898618e-05 1.8035903e-05 -1.4799805e-07 0.00011080795 -376.60845 0 1555200 -376.60845 -376.60845 9.1894103e-08 8.4643525e-07 6.4060478e-08 -6.3481342e-07 -376.60845 0 1555300 -376.60845 -376.60845 -2.2362509e-08 -5.5480405e-08 -2.7201533e-08 1.5594411e-08 -376.60845 0 1555360 -376.60845 -376.60845 4.8777379e-10 1.4265609e-10 1.2445505e-09 7.6114817e-11 -376.60845 0 Loop time of 1.0345 on 1 procs for 918 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 = -376.544174726 -376.608454167 -376.608454167 Force two-norm initial, final = 2.11304 3.74842e-12 Force max component initial, final = 1.72458 1.60443e-12 Final line search alpha, max atom move = 1 1.60443e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9415 | 0.9415 | 0.9415 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019547 | 0.019547 | 0.019547 | 0.0 | 1.89 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.11 Other | | 0.07214 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555360 -376.6477 -376.6477 -30.459495 -3.9784533 183.34974 -270.74977 -376.6477 0 1555400 -376.67044 -376.67044 -12.373896 -59.96752 -79.599435 102.44527 -376.67044 0 1555500 -376.67228 -376.67228 10.314222 -8.7631222 33.323187 6.3826018 -376.67228 0 1555600 -376.67231 -376.67231 0.016210591 0.1272183 -1.1577303 1.0791438 -376.67231 0 1555700 -376.67231 -376.67231 0.050118561 -0.065790772 0.085252045 0.13089441 -376.67231 0 1555766 -376.67231 -376.67231 -0.0023133634 -0.0082968509 -0.0081794284 0.009536189 -376.67231 0 Loop time of 0.478075 on 1 procs for 406 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 = -376.647700741 -376.672306245 -376.672306245 Force two-norm initial, final = 0.761381 1.96207e-05 Force max component initial, final = 0.349109 1.22998e-05 Final line search alpha, max atom move = 1 1.22998e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43214 | 0.43214 | 0.43214 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091133 | 0.0091133 | 0.0091133 | 0.0 | 1.91 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.10 Other | | 0.03625 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17758 ave 17758 max 17758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17758 Ave neighs/atom = 153.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555766 -376.6759 -376.6759 252.76229 -310.45938 51.835364 1016.9109 -376.6759 0 1555800 -376.71594 -376.71594 20.662148 16.13601 46.551601 -0.70116553 -376.71594 0 1555900 -376.71783 -376.71783 -4.5135258 6.0434509 -6.1197301 -13.464298 -376.71783 0 1556000 -376.71791 -376.71791 0.16244305 -0.24660668 0.32048745 0.41344838 -376.71791 0 1556100 -376.71791 -376.71791 0.22921803 0.48708365 0.60322444 -0.402654 -376.71791 0 1556200 -376.71791 -376.71791 -0.0052085542 0.0010525933 -0.0078080683 -0.0088701875 -376.71791 0 1556216 -376.71791 -376.71791 -0.00015857103 0.00011764808 0.00058397656 -0.0011773377 -376.71791 0 Loop time of 0.518432 on 1 procs for 450 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 = -376.675901986 -376.717913488 -376.717913488 Force two-norm initial, final = 1.5618 2.05236e-06 Force max component initial, final = 1.31092 1.51614e-06 Final line search alpha, max atom move = 1 1.51614e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47047 | 0.47047 | 0.47047 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010946 | 0.010946 | 0.010946 | 0.0 | 2.11 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.13 Other | | 0.03622 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556216 -376.78081 -376.78081 468.61354 723.44318 -53.673312 736.07077 -376.78081 0 1556300 -376.81122 -376.81122 -18.52571 -48.924471 21.442808 -28.095466 -376.81122 0 1556400 -376.81159 -376.81159 -20.905327 -47.242918 -0.42397364 -15.049089 -376.81159 0 1556500 -376.81162 -376.81162 -0.78004315 0.60652897 -0.73892902 -2.2077294 -376.81162 0 1556600 -376.81162 -376.81162 0.32507718 0.28364088 0.5235091 0.16808157 -376.81162 0 1556700 -376.81162 -376.81162 0.00079291915 0.0006017219 0.00095996211 0.00081707344 -376.81162 0 1556705 -376.81162 -376.81162 -1.8718819e-05 -0.0001016312 2.541001e-05 2.0064731e-05 -376.81162 0 Loop time of 0.567136 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.780814829 -376.811622822 -376.811622822 Force two-norm initial, final = 1.52072 2.71068e-07 Force max component initial, final = 0.94902 1.31047e-07 Final line search alpha, max atom move = 1 1.31047e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51535 | 0.51535 | 0.51535 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011596 | 0.011596 | 0.011596 | 0.0 | 2.04 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.11 Other | | 0.03948 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17694 ave 17694 max 17694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17694 Ave neighs/atom = 152.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556705 -376.83146 -376.83146 323.00715 885.53809 -40.954899 124.43826 -376.83146 0 1556800 -376.87106 -376.87106 10.445585 1.9063673 18.239699 11.19069 -376.87106 0 1556900 -376.87123 -376.87123 0.015600381 -0.0231833 -0.22527919 0.29526363 -376.87123 0 1557000 -376.87124 -376.87124 0.055641893 0.080470335 -0.13490127 0.22135661 -376.87124 0 1557100 -376.87124 -376.87124 -0.021124197 -0.14351975 0.010785303 0.069361859 -376.87124 0 1557200 -376.87124 -376.87124 -0.0024590151 -0.0096225335 0.0023343949 -8.8906712e-05 -376.87124 0 1557210 -376.87124 -376.87124 -0.00064723785 -0.00055231792 -0.0011023278 -0.00028706786 -376.87124 0 Loop time of 0.585063 on 1 procs for 505 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 = -376.83145646 -376.871235614 -376.871235614 Force two-norm initial, final = 1.36012 3.50572e-06 Force max component initial, final = 1.14302 1.42517e-06 Final line search alpha, max atom move = 1 1.42517e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52627 | 0.52627 | 0.52627 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 2.56 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.10 Other | | 0.04308 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557210 -376.79469 -376.79469 269.75205 1032.8569 -128.06408 -95.536711 -376.79469 0 1557300 -376.86488 -376.86488 -11.352935 10.713696 -34.874737 -9.8977638 -376.86488 0 1557400 -376.86499 -376.86499 1.8353904 0.47146414 2.2522437 2.7824633 -376.86499 0 1557500 -376.86499 -376.86499 -0.37511709 -0.403143 -0.61216142 -0.11004685 -376.86499 0 1557595 -376.86499 -376.86499 0.0040737903 0.00093655613 0.018929736 -0.0076449215 -376.86499 0 Loop time of 0.429771 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.794694211 -376.864989093 -376.864989093 Force two-norm initial, final = 1.54744 2.67022e-05 Force max component initial, final = 1.33492 2.45037e-05 Final line search alpha, max atom move = 1 2.45037e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39051 | 0.39051 | 0.39051 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086286 | 0.0086286 | 0.0086286 | 0.0 | 2.01 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.10 Other | | 0.03013 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557595 -376.62831 -376.62831 624.55389 1768.6388 56.651125 48.37172 -376.62831 0 1557600 -376.68461 -376.68461 -1066.9866 2062.7142 -2983.6181 -2280.056 -376.68461 0 1557700 -376.75025 -376.75025 -2.7843245 -7.6007733 6.0928366 -6.8450367 -376.75025 0 1557800 -376.75116 -376.75116 3.4699433 6.2289711 5.1092963 -0.92843757 -376.75116 0 1557900 -376.75125 -376.75125 0.074174148 2.1061485 0.3036509 -2.187277 -376.75125 0 1558000 -376.75127 -376.75127 0.20136931 0.29356172 0.49281687 -0.18227067 -376.75127 0 1558100 -376.75127 -376.75127 -0.097959251 0.011386922 -0.16024513 -0.14501954 -376.75127 0 1558120 -376.75127 -376.75127 -0.012635299 -0.013963838 -0.0070122212 -0.016929837 -376.75127 0 Loop time of 0.610023 on 1 procs for 525 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 = -376.628308993 -376.751269982 -376.751269982 Force two-norm initial, final = 2.45753 3.47624e-05 Force max component initial, final = 2.28823 2.19697e-05 Final line search alpha, max atom move = 1 2.19697e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55588 | 0.55588 | 0.55588 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011738 | 0.011738 | 0.011738 | 0.0 | 1.92 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.10 Other | | 0.04165 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558120 -376.36281 -376.36281 802.9902 1544.1092 459.12328 405.73813 -376.36281 0 1558200 -376.79187 -376.79187 -197.34508 -66.587278 -84.537961 -440.90999 -376.79187 0 1558300 -376.81672 -376.81672 13.822956 20.068625 36.157218 -14.756976 -376.81672 0 1558400 -376.81755 -376.81755 -0.077313582 -0.47711304 0.46288621 -0.21771392 -376.81755 0 1558500 -376.81756 -376.81756 -4.2637182 -3.0710559 -4.6702527 -5.0498459 -376.81756 0 1558600 -376.81756 -376.81756 0.0020906773 0.056120999 -0.066762963 0.016913996 -376.81756 0 1558700 -376.81756 -376.81756 0.0022166958 0.002045901 0.001784657 0.0028195293 -376.81756 0 1558800 -376.81756 -376.81756 0.00014284991 2.9572431e-05 0.00053134991 -0.0001323726 -376.81756 0 1558900 -376.81756 -376.81756 -1.0191307e-05 -9.4424119e-06 -1.1139595e-05 -9.9919132e-06 -376.81756 0 1559000 -376.81756 -376.81756 -1.2177866e-08 7.0331918e-09 -3.4284987e-08 -9.2818025e-09 -376.81756 0 1559016 -376.81756 -376.81756 -2.353501e-08 -1.4419002e-08 -2.657396e-08 -2.9612068e-08 -376.81756 0 Loop time of 1.06636 on 1 procs for 896 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 = -376.362807344 -376.817556791 -376.817556791 Force two-norm initial, final = 2.48342 5.55418e-11 Force max component initial, final = 1.99857 3.81777e-11 Final line search alpha, max atom move = 1 3.81777e-11 Iterations, force evaluations = 896 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94862 | 0.94862 | 0.94862 | 0.0 | 88.96 Neigh | 0.02574 | 0.02574 | 0.02574 | 0.0 | 2.41 Comm | 0.020179 | 0.020179 | 0.020179 | 0.0 | 1.89 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.10 Other | | 0.07056 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 49 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559016 -376.42733 -376.42733 709.04999 730.16683 235.71404 1161.2691 -376.42733 0 1559100 -376.65797 -376.65797 -261.94026 -306.33464 -268.29199 -211.19414 -376.65797 0 1559200 -376.65915 -376.65915 -3.4963443 4.5725328 -3.7761032 -11.285463 -376.65915 0 1559300 -376.65921 -376.65921 0.043182692 0.057239147 -0.094007324 0.16631625 -376.65921 0 1559400 -376.65922 -376.65922 0.12880884 0.45025077 -0.080128807 0.016304556 -376.65922 0 1559500 -376.65922 -376.65922 0.053932009 0.0092524433 0.084847854 0.067695731 -376.65922 0 1559600 -376.65922 -376.65922 0.00094134837 0.0009012446 0.00049735293 0.0014254476 -376.65922 0 1559700 -376.65922 -376.65922 1.1520542e-06 1.1069301e-06 6.5607451e-07 1.6931581e-06 -376.65922 0 1559800 -376.65922 -376.65922 -1.3180158e-07 -5.4732218e-08 -1.6861946e-07 -1.7205307e-07 -376.65922 0 1559900 -376.65922 -376.65922 -9.1311058e-09 -8.0443726e-09 -9.0281669e-09 -1.0320778e-08 -376.65922 0 1559911 -376.65922 -376.65922 -4.1009204e-09 -2.1296939e-09 -5.9635253e-09 -4.2095422e-09 -376.65922 0 Loop time of 1.04298 on 1 procs for 895 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 = -376.427333914 -376.659215969 -376.659215969 Force two-norm initial, final = 2.31072 1.01437e-11 Force max component initial, final = 1.49998 7.70312e-12 Final line search alpha, max atom move = 1 7.70312e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94973 | 0.94973 | 0.94973 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019587 | 0.019587 | 0.019587 | 0.0 | 1.88 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.10 Other | | 0.07241 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559911 -376.17722 -376.17722 942.95542 62.228078 328.5852 2438.053 -376.17722 0 1560000 -376.42248 -376.42248 14.267018 12.860631 0.4027804 29.537643 -376.42248 0 1560100 -376.4249 -376.4249 -6.0272636 -1.1954328 -18.650314 1.7639564 -376.4249 0 1560200 -376.42501 -376.42501 -3.354664 -12.976374 -5.3306058 8.2429876 -376.42501 0 1560300 -376.42503 -376.42503 0.66987675 1.4039503 1.3509892 -0.74530923 -376.42503 0 1560400 -376.42503 -376.42503 -0.0019623147 -0.0056401286 -0.0041842991 0.0039374836 -376.42503 0 1560500 -376.42503 -376.42503 6.7572742e-06 4.0688877e-05 -6.8808057e-05 4.8391002e-05 -376.42503 0 1560600 -376.42503 -376.42503 -1.6195414e-07 -9.3608052e-08 9.9753441e-07 -1.3897888e-06 -376.42503 0 1560700 -376.42503 -376.42503 8.4818809e-09 2.8272999e-08 -1.8561164e-08 1.5733808e-08 -376.42503 0 1560766 -376.42503 -376.42503 -1.1834247e-08 -1.2751814e-08 -4.3438331e-09 -1.8407094e-08 -376.42503 0 Loop time of 1.0041 on 1 procs for 855 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 = -376.177222004 -376.425026573 -376.425026573 Force two-norm initial, final = 3.58849 3.1318e-11 Force max component initial, final = 3.1496 2.37903e-11 Final line search alpha, max atom move = 1 2.37903e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91531 | 0.91531 | 0.91531 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01856 | 0.01856 | 0.01856 | 0.0 | 1.85 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.10 Other | | 0.06907 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560766 -375.94049 -375.94049 1236.8702 -160.43415 468.14628 3402.8983 -375.94049 0 1560800 -376.14922 -376.14922 -27.371302 -162.40744 -88.316854 168.61039 -376.14922 0 1560900 -376.23065 -376.23065 -103.28244 -87.147714 -178.92776 -43.771843 -376.23065 0 1561000 -376.23225 -376.23225 7.6666432 25.801513 -10.584796 7.7832132 -376.23225 0 1561100 -376.23256 -376.23256 2.0844345 0.6163937 5.382122 0.2547879 -376.23256 0 1561200 -376.23257 -376.23257 -0.1419775 -0.12602907 -0.14038716 -0.15951626 -376.23257 0 1561278 -376.23257 -376.23257 -0.0002912711 -0.00069569866 0.00099032281 -0.0011684374 -376.23257 0 Loop time of 0.622414 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.940487982 -376.23257179 -376.23257179 Force two-norm initial, final = 4.74471 3.32475e-06 Force max component initial, final = 4.40646 1.51412e-06 Final line search alpha, max atom move = 1 1.51412e-06 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52823 | 0.52823 | 0.52823 | 0.0 | 84.87 Neigh | 0.039733 | 0.039733 | 0.039733 | 0.0 | 6.38 Comm | 0.012981 | 0.012981 | 0.012981 | 0.0 | 2.09 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.09 Other | | 0.04081 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17386 ave 17386 max 17386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17386 Ave neighs/atom = 149.879 Neighbor list builds = 78 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561278 -375.91328 -375.91328 1165.5084 12.564902 439.75415 3044.206 -375.91328 0 1561300 -376.06135 -376.06135 710.27312 1031.3099 583.8232 515.68625 -376.06135 0 1561400 -376.0726 -376.0726 -13.656151 -6.4385658 -18.488483 -16.041405 -376.0726 0 1561500 -376.07277 -376.07277 -1.1319401 5.2044797 -9.1101274 0.50982751 -376.07277 0 1561600 -376.07277 -376.07277 0.078231555 1.0975939 0.54543396 -1.4083332 -376.07277 0 1561700 -376.07277 -376.07277 -0.033499375 -0.028864463 -0.064365608 -0.0072680531 -376.07277 0 1561736 -376.07277 -376.07277 0.0013821579 0.0052263814 -0.015068506 0.013988598 -376.07277 0 Loop time of 0.522528 on 1 procs for 458 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 = -375.913283947 -376.072774323 -376.072774323 Force two-norm initial, final = 4.26958 2.77991e-05 Force max component initial, final = 3.94667 1.95716e-05 Final line search alpha, max atom move = 1 1.95716e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47434 | 0.47434 | 0.47434 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0118 | 0.0118 | 0.0118 | 0.0 | 2.26 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.10 Other | | 0.03576 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17580 ave 17580 max 17580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17580 Ave neighs/atom = 151.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561736 -375.81529 -375.81529 987.9937 9.2466626 517.53607 2437.1984 -375.81529 0 1561800 -375.93637 -375.93637 -42.017967 -48.319017 -70.244575 -7.4903077 -375.93637 0 1561900 -375.93736 -375.93736 7.1023551 8.4628234 5.7865495 7.0576924 -375.93736 0 1562000 -375.93738 -375.93738 0.0076457493 -0.23557326 0.74850187 -0.48999135 -375.93738 0 1562100 -375.93738 -375.93738 0.0058744787 0.0019568777 0.0072181357 0.0084484227 -375.93738 0 1562200 -375.93738 -375.93738 -7.3328658e-08 -5.3786618e-06 4.7713615e-07 4.6815397e-06 -375.93738 0 1562300 -375.93738 -375.93738 3.5293145e-08 6.0509667e-08 2.0004563e-09 4.3369311e-08 -375.93738 0 1562325 -375.93738 -375.93738 -1.6447816e-10 3.8538766e-10 -1.4024321e-09 5.2360993e-10 -375.93738 0 Loop time of 0.662731 on 1 procs for 589 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 = -375.815294715 -375.937383612 -375.937383612 Force two-norm initial, final = 3.51983 4.68572e-12 Force max component initial, final = 3.16567 1.8239e-12 Final line search alpha, max atom move = 1 1.8239e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60336 | 0.60336 | 0.60336 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012472 | 0.012472 | 0.012472 | 0.0 | 1.88 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.10 Other | | 0.04612 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562325 -375.71947 -375.71947 886.20746 426.17269 456.25663 1776.1931 -375.71947 0 1562400 -375.82228 -375.82228 -37.875463 -75.870814 -56.674895 18.919318 -375.82228 0 1562500 -375.8224 -375.8224 -0.73689766 -0.43246673 -0.93869117 -0.83953506 -375.8224 0 1562600 -375.8224 -375.8224 0.030356621 -0.0085944556 0.025762356 0.073901964 -375.8224 0 1562700 -375.8224 -375.8224 0.057205093 0.020213156 0.10452469 0.046877427 -375.8224 0 1562713 -375.8224 -375.8224 -0.00082709761 0.00092063041 -0.015749535 0.012347612 -375.8224 0 Loop time of 0.429688 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.71947153 -375.822404634 -375.822404634 Force two-norm initial, final = 2.73448 2.6242e-05 Force max component initial, final = 2.31013 2.05139e-05 Final line search alpha, max atom move = 1 2.05139e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39138 | 0.39138 | 0.39138 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079985 | 0.0079985 | 0.0079985 | 0.0 | 1.86 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.10 Other | | 0.02978 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562713 -375.59064 -375.59064 976.18213 1124.7523 464.68666 1339.1074 -375.59064 0 1562800 -375.68424 -375.68424 25.959533 23.874737 28.157252 25.846609 -375.68424 0 1562900 -375.68486 -375.68486 -1.8225891 3.611513 -4.1868866 -4.8923936 -375.68486 0 1563000 -375.68487 -375.68487 -0.36494618 -0.63868446 -0.37822646 -0.077927607 -375.68487 0 1563100 -375.68487 -375.68487 0.00029619224 -0.0082941871 -0.0028661168 0.012048881 -375.68487 0 1563200 -375.68487 -375.68487 1.304554e-05 -2.2871463e-05 -4.3885183e-05 0.00010589327 -375.68487 0 1563300 -375.68487 -375.68487 9.4383955e-09 7.3943155e-09 1.2598729e-11 2.0908272e-08 -375.68487 0 1563312 -375.68487 -375.68487 8.2846592e-08 2.3149761e-07 -4.9968093e-07 5.1672309e-07 -375.68487 0 Loop time of 0.682983 on 1 procs for 599 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 = -375.590638875 -375.684869247 -375.684869247 Force two-norm initial, final = 2.56804 9.91276e-10 Force max component initial, final = 1.74391 6.74536e-10 Final line search alpha, max atom move = 1 6.74536e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62139 | 0.62139 | 0.62139 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013043 | 0.013043 | 0.013043 | 0.0 | 1.91 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.11 Other | | 0.0477 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563312 -375.35661 -375.35661 707.4963 1450.5251 305.15333 366.81048 -375.35661 0 1563400 -375.48121 -375.48121 -9.9737546 -15.984227 10.95598 -24.893018 -375.48121 0 1563500 -375.4821 -375.4821 -4.4735655 3.662318 -3.2230174 -13.859997 -375.4821 0 1563600 -375.48211 -375.48211 -0.99475448 -0.19407606 -0.24822399 -2.5419634 -375.48211 0 1563700 -375.48211 -375.48211 -0.02446955 0.060651379 -0.17938506 0.045325028 -375.48211 0 1563800 -375.48211 -375.48211 -0.00012638998 -8.7204234e-05 -0.00011306989 -0.00017889582 -375.48211 0 1563900 -375.48211 -375.48211 -1.1416009e-07 -4.8883343e-07 3.3556846e-07 -1.8921531e-07 -375.48211 0 1564000 -375.48211 -375.48211 9.7471454e-09 -2.4716755e-09 -8.8407798e-09 4.0553891e-08 -375.48211 0 1564033 -375.48211 -375.48211 2.6863004e-09 6.032185e-09 -1.9725632e-10 2.2239725e-09 -375.48211 0 Loop time of 0.819176 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.356607001 -375.48210869 -375.48210869 Force two-norm initial, final = 2.20371 9.97914e-12 Force max component initial, final = 1.89178 7.85449e-12 Final line search alpha, max atom move = 1 7.85449e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74513 | 0.74513 | 0.74513 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015444 | 0.015444 | 0.015444 | 0.0 | 1.89 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.10 Other | | 0.05761 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17556 ave 17556 max 17556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17556 Ave neighs/atom = 151.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564033 -375.11588 -375.11588 542.50839 1579.0058 126.42106 -77.901684 -375.11588 0 1564100 -375.30093 -375.30093 145.91439 232.5551 278.42291 -73.234839 -375.30093 0 1564200 -375.30401 -375.30401 -11.013561 21.730544 -37.022618 -17.748609 -375.30401 0 1564300 -375.30434 -375.30434 -1.3880578 -1.032176 -5.8881725 2.7561751 -375.30434 0 1564400 -375.30434 -375.30434 -0.47385078 -0.24498941 -0.73317853 -0.4433844 -375.30434 0 1564500 -375.30435 -375.30435 -0.0015781372 -0.0031648629 -0.0021499098 0.00058036121 -375.30435 0 1564600 -375.30435 -375.30435 2.8901141e-05 4.019135e-05 -6.3172662e-05 0.00010968474 -375.30435 0 1564685 -375.30435 -375.30435 9.167878e-08 5.6062341e-07 -1.2464409e-06 9.6085379e-07 -375.30435 0 Loop time of 0.770137 on 1 procs for 652 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.115877611 -375.304345298 -375.304345298 Force two-norm initial, final = 2.38925 2.49436e-09 Force max component initial, final = 2.06049 1.62617e-09 Final line search alpha, max atom move = 1 1.62617e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68803 | 0.68803 | 0.68803 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014293 | 0.014293 | 0.014293 | 0.0 | 1.86 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.10 Other | | 0.06696 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17584 ave 17584 max 17584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17584 Ave neighs/atom = 151.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564685 -375.02783 -375.02783 405.59864 1256.7758 159.34302 -199.32287 -375.02783 0 1564700 -375.19092 -375.19092 -484.89613 393.60117 -1022.6 -825.68956 -375.19092 0 1564800 -375.21122 -375.21122 -3.0943662 -12.595675 4.7031379 -1.3905614 -375.21122 0 1564900 -375.21213 -375.21213 2.3918679 11.343302 -5.3897877 1.2220889 -375.21213 0 1565000 -375.21215 -375.21215 1.2249333 1.8405302 0.36351656 1.4707531 -375.21215 0 1565100 -375.21215 -375.21215 0.00029737482 0.0019916065 -0.0014089225 0.00030944046 -375.21215 0 1565186 -375.21215 -375.21215 0.00075540002 0.00038669482 0.0012400863 0.00063941894 -375.21215 0 Loop time of 0.572529 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.027830103 -375.212152784 -375.212152784 Force two-norm initial, final = 2.21327 1.90585e-06 Force max component initial, final = 1.63978 1.6172e-06 Final line search alpha, max atom move = 1 1.6172e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51908 | 0.51908 | 0.51908 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010617 | 0.010617 | 0.010617 | 0.0 | 1.85 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.10 Other | | 0.04217 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565186 -375.04487 -375.04487 -54.594992 439.94862 -13.660981 -590.07261 -375.04487 0 1565200 -375.18333 -375.18333 650.67722 348.3351 -17.536839 1621.2334 -375.18333 0 1565300 -375.20468 -375.20468 13.518738 -1.6358053 15.072199 27.119819 -375.20468 0 1565400 -375.20492 -375.20492 -1.9297429 1.6030831 -4.9473156 -2.4449961 -375.20492 0 1565500 -375.20494 -375.20494 -0.23626398 0.00071793534 -0.43166346 -0.27784643 -375.20494 0 1565600 -375.20494 -375.20494 0.009660315 0.0060428765 0.021287545 0.0016505235 -375.20494 0 1565700 -375.20494 -375.20494 0.00013958125 -0.00056876052 9.1108186e-05 0.00089639608 -375.20494 0 1565800 -375.20494 -375.20494 -6.0170686e-06 1.4207418e-05 -8.5147103e-07 -3.1407153e-05 -375.20494 0 1565900 -375.20494 -375.20494 2.3031533e-06 1.256445e-06 1.0548732e-06 4.5981416e-06 -375.20494 0 1566000 -375.20494 -375.20494 1.1704402e-08 1.5383855e-08 6.9783018e-08 -5.0053667e-08 -375.20494 0 1566058 -375.20494 -375.20494 3.5446469e-09 5.7860309e-09 5.6447681e-09 -7.9685838e-10 -375.20494 0 Loop time of 0.998316 on 1 procs for 872 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 = -375.044869259 -375.204940285 -375.204940285 Force two-norm initial, final = 1.85972 1.16769e-11 Force max component initial, final = 1.00772 7.55874e-12 Final line search alpha, max atom move = 1 7.55874e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90519 | 0.90519 | 0.90519 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01847 | 0.01847 | 0.01847 | 0.0 | 1.85 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.11 Other | | 0.07334 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17540 ave 17540 max 17540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17540 Ave neighs/atom = 151.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566058 -375.0522 -375.0522 -340.51548 6.4998618 -91.311067 -936.73524 -375.0522 0 1566100 -375.19269 -375.19269 129.41249 151.72112 -3.4301565 239.94651 -375.19269 0 1566200 -375.19659 -375.19659 10.389636 20.537482 -3.8303057 14.461731 -375.19659 0 1566300 -375.19664 -375.19664 -1.4161482 -0.44563129 -2.4572217 -1.3455915 -375.19664 0 1566400 -375.19664 -375.19664 -0.092189839 -0.19478304 -0.025099682 -0.056686795 -375.19664 0 1566500 -375.19664 -375.19664 0.0013585977 -0.0015862195 0.061209966 -0.055547953 -375.19664 0 1566546 -375.19664 -375.19664 -0.0064718599 -0.0044803198 -0.0085298926 -0.0064053672 -375.19664 0 Loop time of 0.56033 on 1 procs for 488 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 = -375.052200256 -375.196642334 -375.196642334 Force two-norm initial, final = 2.03464 1.59904e-05 Force max component initial, final = 1.2221 1.11046e-05 Final line search alpha, max atom move = 1 1.11046e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50969 | 0.50969 | 0.50969 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010569 | 0.010569 | 0.010569 | 0.0 | 1.89 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.14 Other | | 0.0392 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17526 ave 17526 max 17526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17526 Ave neighs/atom = 151.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566546 -375.0393 -375.0393 -79.34487 413.20425 -134.60156 -516.63731 -375.0393 0 1566600 -375.19733 -375.19733 -101.44442 160.56575 -43.290656 -421.60836 -375.19733 0 1566700 -375.23768 -375.23768 47.857061 36.794466 60.283989 46.492728 -375.23768 0 1566800 -375.24671 -375.24671 32.082428 46.418014 65.534242 -15.704972 -375.24671 0 1566900 -375.2503 -375.2503 -5.3799329 -21.932493 -16.087807 21.880501 -375.2503 0 1567000 -375.25064 -375.25064 -0.39257081 -1.4722609 2.2671314 -1.9725829 -375.25064 0 1567100 -375.25064 -375.25064 0.23364351 0.62271256 0.31274554 -0.23452758 -375.25064 0 1567200 -375.25064 -375.25064 0.23091567 0.19509259 -0.23014046 0.72779488 -375.25064 0 1567300 -375.25064 -375.25064 0.00090906998 0.0045647538 -0.025048818 0.023211274 -375.25064 0 1567400 -375.25064 -375.25064 -0.00019788349 0.00024090875 -0.00059507683 -0.00023948237 -375.25064 0 1567500 -375.25064 -375.25064 -2.0505571e-07 -6.2610754e-07 5.8374299e-07 -5.7280259e-07 -375.25064 0 1567600 -375.25064 -375.25064 -2.9425677e-08 -2.0102877e-08 -7.6848369e-08 8.674214e-09 -375.25064 0 1567698 -375.25064 -375.25064 3.3733144e-09 2.4462904e-09 4.3164724e-09 3.3571802e-09 -375.25064 0 Loop time of 1.38354 on 1 procs for 1152 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 = -375.039300318 -375.250637959 -375.250637959 Force two-norm initial, final = 1.83947 8.18532e-12 Force max component initial, final = 0.915122 5.59377e-12 Final line search alpha, max atom move = 1 5.59377e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2124 | 1.2124 | 1.2124 | 0.0 | 87.63 Neigh | 0.046927 | 0.046927 | 0.046927 | 0.0 | 3.39 Comm | 0.027159 | 0.027159 | 0.027159 | 0.0 | 1.96 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.10 Other | | 0.09549 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17442 ave 17442 max 17442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17442 Ave neighs/atom = 150.362 Neighbor list builds = 82 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567698 -375.21413 -375.21413 -342.07434 419.53206 -410.22898 -1035.5261 -375.21413 0 1567700 -375.22925 -375.22925 -516.96611 -1641.3223 -842.01476 932.43876 -375.22925 0 1567800 -375.4285 -375.4285 -17.639487 8.9627555 -54.637607 -7.2436083 -375.4285 0 1567900 -375.43085 -375.43085 -9.2025173 -21.875216 -43.403639 37.671303 -375.43085 0 1568000 -375.43116 -375.43116 -0.89843669 -1.4516774 -0.24023867 -1.003394 -375.43116 0 1568100 -375.43116 -375.43116 0.021560523 -0.0039557871 0.17674477 -0.10810742 -375.43116 0 1568200 -375.43116 -375.43116 -0.001669029 -0.0017995886 -0.0016033241 -0.0016041742 -375.43116 0 1568300 -375.43116 -375.43116 -6.3487243e-06 -3.1738122e-05 -1.8599741e-05 3.1291691e-05 -375.43116 0 1568360 -375.43116 -375.43116 -1.8329267e-06 -2.1403255e-06 -3.1390859e-06 -2.1936861e-07 -375.43116 0 Loop time of 0.770057 on 1 procs for 662 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 = -375.214133348 -375.431162883 -375.431162883 Force two-norm initial, final = 2.28982 5.01192e-09 Force max component initial, final = 1.34274 4.06297e-09 Final line search alpha, max atom move = 1 4.06297e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70232 | 0.70232 | 0.70232 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014218 | 0.014218 | 0.014218 | 0.0 | 1.85 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.10 Other | | 0.05257 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568360 -375.43828 -375.43828 -91.456084 794.44268 -474.85516 -593.95578 -375.43828 0 1568400 -375.63843 -375.63843 36.676123 -70.748281 133.12321 47.653436 -375.63843 0 1568500 -375.64821 -375.64821 -80.830808 -81.592628 -184.26619 23.366391 -375.64821 0 1568600 -375.6486 -375.6486 5.5958523 5.585 5.2027077 5.9998494 -375.6486 0 1568700 -375.64866 -375.64866 -1.8686885 0.16247419 -2.3569005 -3.4116391 -375.64866 0 1568800 -375.64866 -375.64866 -0.082680298 -0.19137464 0.013727378 -0.070393633 -375.64866 0 1568900 -375.64866 -375.64866 -0.10676938 -0.16658156 0.015546258 -0.16927284 -375.64866 0 1569000 -375.64866 -375.64866 -0.071584583 -0.028040838 -0.10439269 -0.08232022 -375.64866 0 1569100 -375.64866 -375.64866 -0.0018496416 -0.02513436 0.011160754 0.0084246818 -375.64866 0 1569200 -375.64866 -375.64866 -1.7918717e-06 -6.4445586e-06 1.4541536e-05 -1.3472592e-05 -375.64866 0 1569259 -375.64866 -375.64866 -1.7138107e-05 -1.1927603e-05 -2.1873257e-05 -1.7613461e-05 -375.64866 0 Loop time of 1.03833 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 = -375.438283867 -375.648662663 -375.648662663 Force two-norm initial, final = 2.23665 3.96801e-08 Force max component initial, final = 1.02827 2.83286e-08 Final line search alpha, max atom move = 1 2.83286e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94672 | 0.94672 | 0.94672 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019535 | 0.019535 | 0.019535 | 0.0 | 1.88 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.10 Other | | 0.07083 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569259 -375.66548 -375.66548 -243.54681 242.90616 -633.15522 -340.39138 -375.66548 0 1569300 -375.87704 -375.87704 -152.49662 -283.83398 -90.065776 -83.590097 -375.87704 0 1569400 -375.88422 -375.88422 -58.047076 -86.98942 -69.380382 -17.771427 -375.88422 0 1569500 -375.88518 -375.88518 -2.9493051 -1.9490229 6.0952325 -12.994125 -375.88518 0 1569600 -375.8852 -375.8852 -1.2345323 1.4328383 -6.2399405 1.1035052 -375.8852 0 1569700 -375.8852 -375.8852 -0.30523469 -0.37083855 0.046520051 -0.59138556 -375.8852 0 1569800 -375.8852 -375.8852 -0.00064735577 -0.0019885466 -0.073330336 0.073376815 -375.8852 0 1569900 -375.8852 -375.8852 0.032772132 0.033647082 0.032808438 0.031860876 -375.8852 0 1570000 -375.8852 -375.8852 -0.02261544 -0.021881071 -0.029560608 -0.016404641 -375.8852 0 1570100 -375.8852 -375.8852 -1.2309218e-06 -3.4138704e-06 1.2128518e-06 -1.491747e-06 -375.8852 0 1570200 -375.8852 -375.8852 2.38631e-08 2.0907878e-08 3.2698551e-08 1.7982872e-08 -375.8852 0 1570277 -375.8852 -375.8852 1.1157255e-09 1.3651072e-09 3.4658901e-09 -1.4838208e-09 -375.8852 0 Loop time of 1.1817 on 1 procs for 1018 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.665483272 -375.885196242 -375.885196242 Force two-norm initial, final = 1.96259 5.54664e-12 Force max component initial, final = 0.819372 4.4868e-12 Final line search alpha, max atom move = 1 4.4868e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021806 | 0.021806 | 0.021806 | 0.0 | 1.85 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.10 Other | | 0.08917 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17634 ave 17634 max 17634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17634 Ave neighs/atom = 152.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570277 -375.88983 -375.88983 -113.32947 -353.66292 -431.66884 445.34337 -375.88983 0 1570300 -376.09469 -376.09469 -47.976768 83.418122 -46.004429 -181.344 -376.09469 0 1570400 -376.11414 -376.11414 110.62642 243.72014 22.045826 66.113277 -376.11414 0 1570500 -376.11514 -376.11514 -12.605966 -39.513087 -19.692443 21.387631 -376.11514 0 1570600 -376.11521 -376.11521 1.3422806 1.610101 1.3839188 1.032822 -376.11521 0 1570700 -376.11521 -376.11521 -0.016778449 -0.021148248 0.056665095 -0.085852193 -376.11521 0 1570800 -376.11521 -376.11521 -0.028854571 -0.036239766 0.071755633 -0.12207958 -376.11521 0 1570900 -376.11521 -376.11521 -0.028951382 -0.08628633 0.14489416 -0.14546197 -376.11521 0 1571000 -376.11521 -376.11521 0.0099603999 0.032911133 0.0011438379 -0.004173771 -376.11521 0 1571100 -376.11521 -376.11521 0.00012338221 -8.1737099e-05 8.7944076e-05 0.00036393965 -376.11521 0 1571200 -376.11521 -376.11521 -3.9864616e-08 -1.8257242e-07 1.0455736e-07 -4.1578789e-08 -376.11521 0 1571300 -376.11521 -376.11521 -1.8138865e-08 -1.0278904e-08 -4.3993207e-08 -1.4448413e-10 -376.11521 0 1571351 -376.11521 -376.11521 3.8084694e-09 5.3113972e-09 3.8459022e-09 2.2681089e-09 -376.11521 0 Loop time of 1.26213 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 = -375.889828856 -376.115213478 -376.115213478 Force two-norm initial, final = 1.86186 1.00666e-11 Force max component initial, final = 0.575928 6.87527e-12 Final line search alpha, max atom move = 1 6.87527e-12 Iterations, force evaluations = 1074 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1362 | 1.1362 | 1.1362 | 0.0 | 90.02 Neigh | 0.010176 | 0.010176 | 0.010176 | 0.0 | 0.81 Comm | 0.024608 | 0.024608 | 0.024608 | 0.0 | 1.95 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.10 Other | | 0.08961 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17672 ave 17672 max 17672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17672 Ave neighs/atom = 152.345 Neighbor list builds = 20 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571351 -376.16289 -376.16289 25.090404 -749.49784 -219.84149 1044.6105 -376.16289 0 1571400 -376.34306 -376.34306 118.03088 79.749193 285.66357 -11.320112 -376.34306 0 1571500 -376.34636 -376.34636 16.960996 3.1002495 23.64953 24.133209 -376.34636 0 1571600 -376.34696 -376.34696 8.1310774 7.4126043 43.754806 -26.774178 -376.34696 0 1571700 -376.34698 -376.34698 0.18501054 -0.036692986 1.1594931 -0.56776855 -376.34698 0 1571800 -376.34698 -376.34698 0.00097811654 0.0092158991 0.0022719241 -0.0085534736 -376.34698 0 1571900 -376.34698 -376.34698 0.00083982646 0.0008163239 0.0010637141 0.00063944133 -376.34698 0 1572000 -376.34698 -376.34698 0.00016689253 0.001125939 -0.00025432305 -0.00037093835 -376.34698 0 1572018 -376.34698 -376.34698 0.00026799045 8.6530336e-05 0.00039266127 0.00032477976 -376.34698 0 Loop time of 0.7829 on 1 procs for 667 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 = -376.162889543 -376.346976597 -376.346976597 Force two-norm initial, final = 2.18074 6.75779e-07 Force max component initial, final = 1.35011 5.07845e-07 Final line search alpha, max atom move = 1 5.07845e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71418 | 0.71418 | 0.71418 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014731 | 0.014731 | 0.014731 | 0.0 | 1.88 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.10 Other | | 0.05306 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572018 -376.34707 -376.34707 55.381072 -988.85108 -21.939551 1176.9338 -376.34707 0 1572100 -376.47998 -376.47998 -131.48728 -124.5357 -212.20553 -57.720619 -376.47998 0 1572200 -376.48057 -376.48057 0.27169392 35.386694 -14.314071 -20.257542 -376.48057 0 1572300 -376.48061 -376.48061 -1.77454 -2.8665562 -0.075488547 -2.3815754 -376.48061 0 1572400 -376.48061 -376.48061 0.052019578 0.049714562 0.060084363 0.046259809 -376.48061 0 1572401 -376.48061 -376.48061 -0.026620139 -0.021676319 -0.041341942 -0.016842155 -376.48061 0 Loop time of 0.448533 on 1 procs for 383 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 = -376.347072557 -376.480607574 -376.480607574 Force two-norm initial, final = 2.25688 0.000106344 Force max component initial, final = 1.52149 5.34186e-05 Final line search alpha, max atom move = 1 5.34186e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40836 | 0.40836 | 0.40836 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084107 | 0.0084107 | 0.0084107 | 0.0 | 1.88 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.10 Other | | 0.03125 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17692 ave 17692 max 17692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17692 Ave neighs/atom = 152.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572401 -376.4407 -376.4407 -41.233657 -1164.8222 90.871502 950.2497 -376.4407 0 1572500 -376.52717 -376.52717 -44.836386 -61.596017 -52.450225 -20.462916 -376.52717 0 1572600 -376.52734 -376.52734 7.7433248 5.0293368 6.8564577 11.34418 -376.52734 0 1572700 -376.52735 -376.52735 -0.45897937 0.4151933 -1.2900329 -0.50209852 -376.52735 0 1572800 -376.52735 -376.52735 -0.012382647 0.0003453589 -0.016892484 -0.020600818 -376.52735 0 1572900 -376.52735 -376.52735 -0.00010866301 -0.00019451357 -0.00034782774 0.00021635228 -376.52735 0 1573000 -376.52735 -376.52735 -7.5398961e-06 -7.4053323e-06 -1.0136326e-05 -5.07803e-06 -376.52735 0 1573100 -376.52735 -376.52735 -1.2754307e-08 -1.0894021e-08 -1.1025498e-08 -1.63434e-08 -376.52735 0 1573142 -376.52735 -376.52735 1.895656e-09 4.8887826e-09 9.7799415e-09 -8.9817562e-09 -376.52735 0 Loop time of 0.870962 on 1 procs for 741 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 = -376.440698806 -376.527349982 -376.527349982 Force two-norm initial, final = 2.12503 1.95008e-11 Force max component initial, final = 1.50525 1.26171e-11 Final line search alpha, max atom move = 1 1.26171e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79451 | 0.79451 | 0.79451 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015993 | 0.015993 | 0.015993 | 0.0 | 1.84 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.11 Other | | 0.05938 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573142 -376.49704 -376.49704 -225.26554 -1123.2001 179.47918 267.92432 -376.49704 0 1573200 -376.55898 -376.55898 20.848079 49.165513 50.524732 -37.146007 -376.55898 0 1573300 -376.55988 -376.55988 0.19125544 0.85073973 -1.2291899 0.95221647 -376.55988 0 1573400 -376.55999 -376.55999 1.1341933 1.2667015 1.2236288 0.91224962 -376.55999 0 1573500 -376.55999 -376.55999 -0.049763945 -0.058128204 -0.058682176 -0.032481456 -376.55999 0 1573600 -376.55999 -376.55999 2.3815814e-05 -0.00033252824 9.1856558e-05 0.00031211912 -376.55999 0 1573700 -376.55999 -376.55999 2.1066303e-07 -4.6088187e-06 4.0146506e-07 4.8393428e-06 -376.55999 0 1573768 -376.55999 -376.55999 -3.4861117e-09 1.3662537e-07 4.7937099e-09 -1.5187741e-07 -376.55999 0 Loop time of 0.714039 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.497042718 -376.559989704 -376.559989704 Force two-norm initial, final = 1.71702 2.67171e-10 Force max component initial, final = 1.44966 1.95492e-10 Final line search alpha, max atom move = 1 1.95492e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64216 | 0.64216 | 0.64216 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021165 | 0.021165 | 0.021165 | 0.0 | 2.96 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.10 Other | | 0.04988 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573768 -376.61172 -376.61172 -446.96995 -553.79963 5.1803763 -792.29059 -376.61172 0 1573800 -376.66491 -376.66491 -6.4729514 44.444502 49.614027 -113.47738 -376.66491 0 1573900 -376.66878 -376.66878 -3.8419594 -4.7712309 -1.8262752 -4.9283723 -376.66878 0 1574000 -376.66881 -376.66881 1.0005545 -0.051480958 1.6952811 1.3578634 -376.66881 0 1574100 -376.66882 -376.66882 0.3903444 0.1402231 0.35619349 0.6746166 -376.66882 0 1574200 -376.66882 -376.66882 -0.055068036 -0.061395815 -0.064804654 -0.039003641 -376.66882 0 1574300 -376.66882 -376.66882 -0.00019792741 -0.00057941087 -0.00073556551 0.00072119415 -376.66882 0 1574400 -376.66882 -376.66882 -1.1268905e-07 -6.3825563e-07 4.5173996e-07 -1.5155147e-07 -376.66882 0 1574500 -376.66882 -376.66882 -1.5948114e-08 2.3830038e-08 -6.051976e-08 -1.115462e-08 -376.66882 0 1574553 -376.66882 -376.66882 -7.2315717e-09 -1.941116e-09 7.3129007e-09 -2.70665e-08 -376.66882 0 Loop time of 0.925545 on 1 procs for 785 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 = -376.611718031 -376.668815406 -376.668815406 Force two-norm initial, final = 1.51067 3.70575e-11 Force max component initial, final = 1.02076 3.48411e-11 Final line search alpha, max atom move = 1 3.48411e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84414 | 0.84414 | 0.84414 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017183 | 0.017183 | 0.017183 | 0.0 | 1.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.10 Other | | 0.06309 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574553 -376.81071 -376.81071 -397.8544 536.39715 -202.46948 -1527.4908 -376.81071 0 1574600 -376.86636 -376.86636 -4.9745837 -12.684916 11.683498 -13.922333 -376.86636 0 1574700 -376.86918 -376.86918 -1.2238213 -1.2433543 -4.1323501 1.7042405 -376.86918 0 1574800 -376.86924 -376.86924 -6.0677458 -3.0931016 -8.0658331 -7.0443026 -376.86924 0 1574900 -376.86924 -376.86924 -0.016469915 -0.097434063 0.058899059 -0.010874743 -376.86924 0 1575000 -376.86924 -376.86924 0.0048192691 0.0045468569 0.0061808322 0.0037301182 -376.86924 0 Loop time of 0.5176 on 1 procs for 447 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 = -376.810709224 -376.869242633 -376.869242633 Force two-norm initial, final = 2.27382 1.10086e-05 Force max component initial, final = 1.96376 7.93531e-06 Final line search alpha, max atom move = 1 7.93531e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47248 | 0.47248 | 0.47248 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095313 | 0.0095313 | 0.0095313 | 0.0 | 1.84 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.10 Other | | 0.03501 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17794 ave 17794 max 17794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17794 Ave neighs/atom = 153.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575000 -376.99272 -376.99272 -324.82187 1359.4631 -88.23722 -2245.6915 -376.99272 0 1575100 -377.08973 -377.08973 -8.8530557 21.565191 -40.252917 -7.8714414 -377.08973 0 1575200 -377.09143 -377.09143 19.86484 11.073905 54.767608 -6.2469914 -377.09143 0 1575300 -377.09154 -377.09154 -2.3425091 -1.2303456 -2.0777492 -3.7194323 -377.09154 0 1575400 -377.09155 -377.09155 -1.350269 -0.38422002 -2.611543 -1.0550441 -377.09155 0 1575500 -377.09155 -377.09155 -0.051484958 -0.12170475 -0.087806856 0.055056728 -377.09155 0 1575600 -377.09155 -377.09155 -0.035230959 0.0025937084 -0.051734627 -0.056551959 -377.09155 0 1575700 -377.09155 -377.09155 -0.036140058 -0.053914943 -0.049549403 -0.0049558281 -377.09155 0 1575800 -377.09155 -377.09155 5.9157925e-05 0.00079551059 -0.00019439865 -0.00042363816 -377.09155 0 1575873 -377.09155 -377.09155 8.1165255e-06 6.8997271e-06 9.1055659e-06 8.3442834e-06 -377.09155 0 Loop time of 1.05265 on 1 procs for 873 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 = -376.992717853 -377.091552489 -377.091552489 Force two-norm initial, final = 3.49323 1.87434e-08 Force max component initial, final = 2.88319 1.16653e-08 Final line search alpha, max atom move = 1 1.16653e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91537 | 0.91537 | 0.91537 | 0.0 | 86.96 Neigh | 0.045173 | 0.045173 | 0.045173 | 0.0 | 4.29 Comm | 0.020622 | 0.020622 | 0.020622 | 0.0 | 1.96 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.10 Other | | 0.07029 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17938 ave 17938 max 17938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17938 Ave neighs/atom = 154.638 Neighbor list builds = 89 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575873 -377.09096 -377.09096 139.0613 2625.268 162.1286 -2370.2127 -377.09096 0 1575900 -377.26359 -377.26359 381.72755 1539.4437 118.61352 -512.87457 -377.26359 0 1576000 -377.29084 -377.29084 -47.273747 49.595647 -178.77599 -12.640896 -377.29084 0 1576100 -377.29269 -377.29269 -135.42542 -189.66383 -199.91005 -16.702373 -377.29269 0 1576200 -377.29286 -377.29286 -9.8141012 -5.1627758 -11.173302 -13.106226 -377.29286 0 1576300 -377.29288 -377.29288 -0.29107992 -0.21122731 -0.3748667 -0.28714575 -377.29288 0 1576400 -377.29288 -377.29288 -0.17463512 -0.17093929 -0.24927196 -0.10369411 -377.29288 0 1576500 -377.29288 -377.29288 -0.44302429 -0.40909749 -0.27199964 -0.64797574 -377.29288 0 1576600 -377.29288 -377.29288 -0.49700405 -0.43527047 -0.69298927 -0.3627524 -377.29288 0 1576700 -377.29288 -377.29288 0.041012478 0.025263971 0.019511213 0.078262249 -377.29288 0 1576747 -377.29288 -377.29288 0.0069806494 0.022284221 -0.02933056 0.027988287 -377.29288 0 Loop time of 1.08002 on 1 procs for 874 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 = -377.090955691 -377.292879283 -377.292879283 Force two-norm initial, final = 4.66305 8.10318e-05 Force max component initial, final = 3.36591 3.75433e-05 Final line search alpha, max atom move = 1 3.75433e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9327 | 0.9327 | 0.9327 | 0.0 | 86.36 Neigh | 0.049567 | 0.049567 | 0.049567 | 0.0 | 4.59 Comm | 0.021007 | 0.021007 | 0.021007 | 0.0 | 1.95 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.10 Other | | 0.07544 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18050 ave 18050 max 18050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18050 Ave neighs/atom = 155.603 Neighbor list builds = 87 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576747 -377.15802 -377.15802 520.38782 2797.3005 227.55727 -1463.6943 -377.15802 0 1576800 -377.38627 -377.38627 168.90788 29.896018 374.14161 102.68602 -377.38627 0 1576900 -377.39156 -377.39156 66.832567 61.942105 39.342033 99.213563 -377.39156 0 1577000 -377.392 -377.392 -9.9950184 -19.961637 0.59234352 -10.615761 -377.392 0 1577100 -377.39203 -377.39203 3.5090711 2.3820597 4.9223991 3.2227545 -377.39203 0 1577200 -377.39204 -377.39204 -0.76766196 0.0063400262 -0.99836579 -1.3109601 -377.39204 0 1577300 -377.39204 -377.39204 -0.16321723 0.043475901 -0.47571496 -0.057412617 -377.39204 0 1577400 -377.39204 -377.39204 -0.169716 -0.18815293 -0.30874882 -0.012246232 -377.39204 0 1577500 -377.39204 -377.39204 0.093764726 0.10220872 0.082181442 0.096904015 -377.39204 0 1577528 -377.39204 -377.39204 0.00065039886 -0.01063145 0.0079784637 0.0046041827 -377.39204 0 Loop time of 0.956322 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.158022728 -377.392038992 -377.392038992 Force two-norm initial, final = 4.25832 2.18455e-05 Force max component initial, final = 3.58411 1.35567e-05 Final line search alpha, max atom move = 1 1.35567e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84015 | 0.84015 | 0.84015 | 0.0 | 87.85 Neigh | 0.031599 | 0.031599 | 0.031599 | 0.0 | 3.30 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 2.06 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.10 Other | | 0.06381 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 Neighbor list builds = 54 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577528 -376.96491 -376.96491 1645.8373 3567.3171 936.58478 433.61014 -376.96491 0 1577600 -377.25476 -377.25476 74.786557 151.63187 44.774924 27.952876 -377.25476 0 1577700 -377.25579 -377.25579 -2.4766052 -1.9933505 -6.7822297 1.3457646 -377.25579 0 1577800 -377.25582 -377.25582 -3.0120707 -0.89233974 -2.0658968 -6.0779756 -377.25582 0 1577900 -377.25582 -377.25582 0.49767785 -0.60661212 0.46734446 1.6323012 -377.25582 0 1578000 -377.25582 -377.25582 -0.45988758 -0.31371309 -0.61566212 -0.45028751 -377.25582 0 1578100 -377.25582 -377.25582 -0.0049445987 -0.095190957 0.00059513418 0.079762027 -377.25582 0 1578200 -377.25582 -377.25582 0.001652653 0.0032749081 0.0028606819 -0.0011776309 -377.25582 0 1578300 -377.25582 -377.25582 1.1101245e-05 9.8524019e-06 1.4016322e-05 9.4350095e-06 -377.25582 0 1578400 -377.25582 -377.25582 -2.1414274e-08 -2.1785846e-08 -2.4326685e-08 -1.8130291e-08 -377.25582 0 1578500 -377.25582 -377.25582 -4.7594294e-09 -3.2480567e-09 -3.4704388e-09 -7.5597928e-09 -377.25582 0 1578528 -377.25582 -377.25582 4.7044072e-11 5.5246702e-10 2.3870777e-10 -6.5004258e-10 -377.25582 0 Loop time of 1.21206 on 1 procs for 1000 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 = -376.964907364 -377.255821003 -377.255821003 Force two-norm initial, final = 5.01467 1.99054e-12 Force max component initial, final = 4.57199 8.34873e-13 Final line search alpha, max atom move = 1 8.34873e-13 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1022 | 1.1022 | 1.1022 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028227 | 0.028227 | 0.028227 | 0.0 | 2.33 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.10 Other | | 0.08031 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17962 ave 17962 max 17962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17962 Ave neighs/atom = 154.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578528 -376.57066 -376.57066 1831.5514 2246.1923 1132.7352 2115.7267 -376.57066 0 1578600 -376.90942 -376.90942 96.191979 166.53614 125.23089 -3.1910947 -376.90942 0 1578700 -376.91665 -376.91665 -0.16159807 4.726064 23.336124 -28.546982 -376.91665 0 1578800 -376.91687 -376.91687 2.4001354 8.241821 -1.2731943 0.23177949 -376.91687 0 1578900 -376.91688 -376.91688 -0.018321694 -0.039124575 -0.077643255 0.061802748 -376.91688 0 1579000 -376.91688 -376.91688 0.0028587072 0.0025838059 0.0028467708 0.0031455449 -376.91688 0 1579100 -376.91688 -376.91688 7.8540646e-07 -1.8824279e-05 -1.1523604e-05 3.2704103e-05 -376.91688 0 1579200 -376.91688 -376.91688 1.111653e-08 7.5305877e-08 -2.7255749e-07 2.306012e-07 -376.91688 0 1579208 -376.91688 -376.91688 5.8425802e-08 7.2317173e-08 2.6145784e-08 7.6814448e-08 -376.91688 0 Loop time of 0.783376 on 1 procs for 680 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 = -376.570663629 -376.916880833 -376.916880833 Force two-norm initial, final = 4.63661 1.57482e-10 Force max component initial, final = 2.88415 9.85694e-11 Final line search alpha, max atom move = 1 9.85694e-11 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71204 | 0.71204 | 0.71204 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 1.89 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.10 Other | | 0.05555 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17948 ave 17948 max 17948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17948 Ave neighs/atom = 154.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579208 -376.16666 -376.16666 2019.1272 1260.1296 1359.9288 3437.323 -376.16666 0 1579300 -376.56415 -376.56415 -127.8574 -191.38431 -292.93789 100.75 -376.56415 0 1579400 -376.57105 -376.57105 2.3584731 -2.8762189 14.913984 -4.9623459 -376.57105 0 1579500 -376.57156 -376.57156 -3.3203947 -6.9392813 -11.688017 8.6661144 -376.57156 0 1579600 -376.57157 -376.57157 -0.016586339 0.091164209 -0.023435475 -0.11748775 -376.57157 0 1579700 -376.57157 -376.57157 -0.0061646801 -0.022033277 0.011166773 -0.0076275362 -376.57157 0 1579800 -376.57157 -376.57157 -0.0010858187 0.0050816189 -0.013216891 0.004877816 -376.57157 0 1579900 -376.57157 -376.57157 -0.00044956236 -0.00034456556 -0.00035952526 -0.00064459626 -376.57157 0 1579961 -376.57157 -376.57157 4.0602007e-07 1.6435058e-06 -2.7568356e-06 2.3313901e-06 -376.57157 0 Loop time of 0.93279 on 1 procs for 753 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.166657854 -376.571567819 -376.571567819 Force two-norm initial, final = 5.4925 9.7889e-09 Force max component initial, final = 4.41922 3.556e-09 Final line search alpha, max atom move = 1 3.556e-09 Iterations, force evaluations = 753 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81673 | 0.81673 | 0.81673 | 0.0 | 87.56 Neigh | 0.031717 | 0.031717 | 0.031717 | 0.0 | 3.40 Comm | 0.017604 | 0.017604 | 0.017604 | 0.0 | 1.89 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.10 Other | | 0.06563 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17968 ave 17968 max 17968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17968 Ave neighs/atom = 154.897 Neighbor list builds = 62 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579961 -376.00409 -376.00409 1562.5019 204.36418 761.8027 3721.3388 -376.00409 0 1580000 -376.32388 -376.32388 -49.366188 -2.5510981 -177.27982 31.732355 -376.32388 0 1580100 -376.34087 -376.34087 -125.17222 39.986998 -340.57936 -74.92429 -376.34087 0 1580200 -376.34291 -376.34291 -20.4027 4.5260191 -49.619002 -16.115118 -376.34291 0 1580300 -376.34331 -376.34331 4.2168927 2.4981602 3.9161956 6.2363223 -376.34331 0 1580400 -376.34333 -376.34333 -0.78944234 0.59920829 -3.1566253 0.18908998 -376.34333 0 1580500 -376.34333 -376.34333 -0.55044565 -0.59456915 -0.50864237 -0.54812543 -376.34333 0 1580600 -376.34333 -376.34333 -0.034077991 -0.048242731 -0.045225513 -0.0087657302 -376.34333 0 1580700 -376.34333 -376.34333 -0.1019892 -0.13480067 -0.085368759 -0.085798182 -376.34333 0 1580800 -376.34333 -376.34333 6.8643883e-06 5.6202297e-06 -5.944584e-06 2.0917519e-05 -376.34333 0 1580900 -376.34333 -376.34333 7.0974179e-08 1.0855066e-07 3.7785137e-08 6.6586741e-08 -376.34333 0 1580926 -376.34333 -376.34333 -3.0727494e-09 -1.6828568e-09 -9.1143459e-10 -6.6239569e-09 -376.34333 0 Loop time of 1.1905 on 1 procs for 965 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 = -376.004094503 -376.343333442 -376.343333442 Force two-norm initial, final = 5.36209 1.08443e-11 Force max component initial, final = 4.79576 8.50331e-12 Final line search alpha, max atom move = 1 8.50331e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.035 | 1.035 | 1.035 | 0.0 | 86.93 Neigh | 0.051525 | 0.051525 | 0.051525 | 0.0 | 4.33 Comm | 0.02388 | 0.02388 | 0.02388 | 0.0 | 2.01 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.10 Other | | 0.07879 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2566 ave 2566 max 2566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17438 ave 17438 max 17438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17438 Ave neighs/atom = 150.328 Neighbor list builds = 91 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580926 -375.97422 -375.97422 1313.5871 -82.962938 390.19124 3633.5329 -375.97422 0 1581000 -376.22713 -376.22713 103.25803 115.20446 176.52472 18.044918 -376.22713 0 1581100 -376.24422 -376.24422 6.9062908 40.245394 -37.373697 17.847175 -376.24422 0 1581200 -376.24756 -376.24756 -34.773327 6.1414631 -51.267089 -59.194355 -376.24756 0 1581300 -376.24772 -376.24772 -0.55792087 -0.35718433 -0.44775271 -0.86882559 -376.24772 0 1581400 -376.24772 -376.24772 -0.0042045739 0.064364951 0.023954278 -0.10093295 -376.24772 0 1581500 -376.24772 -376.24772 -0.00020232498 -0.0003942977 -0.00018395645 -2.8720798e-05 -376.24772 0 1581570 -376.24772 -376.24772 6.9349559e-06 -2.1633175e-05 -1.7908545e-05 6.0346588e-05 -376.24772 0 Loop time of 0.793011 on 1 procs for 644 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 = -375.974220405 -376.24772092 -376.24772092 Force two-norm initial, final = 5.09496 1.60632e-07 Force max component initial, final = 4.69203 7.74925e-08 Final line search alpha, max atom move = 1 7.74925e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67606 | 0.67606 | 0.67606 | 0.0 | 85.25 Neigh | 0.044739 | 0.044739 | 0.044739 | 0.0 | 5.64 Comm | 0.016681 | 0.016681 | 0.016681 | 0.0 | 2.10 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.10 Other | | 0.05461 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 85 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581570 -376.05321 -376.05321 418.08185 -671.26412 -258.40876 2183.9184 -376.05321 0 1581600 -376.1613 -376.1613 79.64612 231.90337 -16.126512 23.161496 -376.1613 0 1581700 -376.16866 -376.16866 53.281805 66.930965 36.166683 56.747767 -376.16866 0 1581800 -376.16876 -376.16876 2.8818053 -0.65300367 4.5257302 4.7726894 -376.16876 0 1581900 -376.16877 -376.16877 -0.53522937 -0.46574014 -1.9797936 0.83984566 -376.16877 0 1582000 -376.16877 -376.16877 0.15188654 0.38544374 0.050421365 0.019794503 -376.16877 0 1582100 -376.16877 -376.16877 0.00028878941 0.0039679284 -0.003673757 0.0005721968 -376.16877 0 1582108 -376.16877 -376.16877 -0.00037546168 0.0010382184 0.00097945319 -0.0031440566 -376.16877 0 Loop time of 0.611108 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.053207405 -376.168768321 -376.168768321 Force two-norm initial, final = 3.28244 4.54046e-06 Force max component initial, final = 2.83352 4.07189e-06 Final line search alpha, max atom move = 1 4.07189e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55693 | 0.55693 | 0.55693 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011558 | 0.011558 | 0.011558 | 0.0 | 1.89 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.09 Other | | 0.04193 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17614 ave 17614 max 17614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17614 Ave neighs/atom = 151.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582108 -375.95817 -375.95817 181.97434 -636.43416 -362.96263 1545.3198 -375.95817 0 1582200 -376.04216 -376.04216 4.2501787 7.8191302 26.428172 -21.496766 -376.04216 0 1582300 -376.04248 -376.04248 9.1654759 10.278169 18.878837 -1.6605787 -376.04248 0 1582400 -376.0425 -376.0425 0.90194785 0.69804523 1.5312826 0.47651574 -376.0425 0 1582500 -376.0425 -376.0425 -0.0086712143 -0.012291847 -0.011175487 -0.002546309 -376.0425 0 1582600 -376.0425 -376.0425 -0.010648078 -0.03671653 0.0073581693 -0.0025858721 -376.0425 0 1582700 -376.0425 -376.0425 -3.0612099e-05 -4.2657794e-05 -3.4935557e-06 -4.5684948e-05 -376.0425 0 1582753 -376.0425 -376.0425 7.2281005e-05 7.4299653e-05 7.6242237e-05 6.6301127e-05 -376.0425 0 Loop time of 0.752383 on 1 procs for 645 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 = -375.958173437 -376.042499017 -376.042499017 Force two-norm initial, final = 2.48777 1.78012e-07 Force max component initial, final = 2.00626 9.90317e-08 Final line search alpha, max atom move = 1 9.90317e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68503 | 0.68503 | 0.68503 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014506 | 0.014506 | 0.014506 | 0.0 | 1.93 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.10 Other | | 0.05198 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17564 ave 17564 max 17564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17564 Ave neighs/atom = 151.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582753 -375.78498 -375.78498 50.7565 -387.63357 -156.38589 696.28895 -375.78498 0 1582800 -375.83935 -375.83935 123.77554 11.249315 94.156106 265.92119 -375.83935 0 1582900 -375.84358 -375.84358 -33.53425 -26.716355 -37.559036 -36.32736 -375.84358 0 1583000 -375.84398 -375.84398 -3.5104842 -1.6352727 8.7304964 -17.626676 -375.84398 0 1583100 -375.84405 -375.84405 0.60161846 0.4479289 0.97350804 0.38341843 -375.84405 0 1583200 -375.84405 -375.84405 0.3372764 0.24744693 0.54109846 0.22328382 -375.84405 0 1583300 -375.84405 -375.84405 0.00014422274 -0.00038855569 0.00069740204 0.00012382187 -375.84405 0 1583400 -375.84405 -375.84405 -0.00010765624 -6.8936925e-05 -0.00013093495 -0.00012309686 -375.84405 0 1583500 -375.84405 -375.84405 -2.4556848e-07 -6.3270589e-07 -1.4692631e-07 4.2926766e-08 -375.84405 0 1583501 -375.84405 -375.84405 1.4494271e-06 7.821457e-07 1.9298892e-06 1.6362465e-06 -375.84405 0 Loop time of 0.852104 on 1 procs for 748 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 = -375.784983674 -375.844052266 -375.844052266 Force two-norm initial, final = 1.34382 3.60513e-09 Force max component initial, final = 0.904114 2.50502e-09 Final line search alpha, max atom move = 1 2.50502e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7755 | 0.7755 | 0.7755 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016154 | 0.016154 | 0.016154 | 0.0 | 1.90 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.10 Other | | 0.05943 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583501 -375.5065 -375.5065 153.59493 337.40837 104.53612 18.840295 -375.5065 0 1583600 -375.63415 -375.63415 -3.3671968 -6.1216228 4.9140089 -8.8939766 -375.63415 0 1583700 -375.63654 -375.63654 17.208707 32.894499 8.0695373 10.662083 -375.63654 0 1583800 -375.63679 -375.63679 -2.4757664 0.39954144 -0.57886509 -7.2479755 -375.63679 0 1583900 -375.6368 -375.6368 0.072637913 0.0957899 -0.054817443 0.17694128 -375.6368 0 1584000 -375.6368 -375.6368 -0.15591808 -0.22536656 -0.091157928 -0.15122973 -375.6368 0 1584100 -375.6368 -375.6368 -0.015356906 -0.042497474 -0.018964912 0.015391669 -375.6368 0 1584200 -375.6368 -375.6368 -0.0011771791 -0.0020500507 -0.00078893396 -0.00069255248 -375.6368 0 1584300 -375.6368 -375.6368 -9.1156433e-09 2.9538819e-07 -2.7456458e-07 -4.8170532e-08 -375.6368 0 1584400 -375.6368 -375.6368 -7.9964214e-09 -2.1233021e-08 1.1860431e-08 -1.4616674e-08 -375.6368 0 1584473 -375.6368 -375.6368 -1.3455477e-08 -7.8391709e-09 -1.303648e-08 -1.949078e-08 -375.6368 0 Loop time of 1.15252 on 1 procs for 972 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 = -375.506500968 -375.636797661 -375.636797661 Force two-norm initial, final = 0.856307 3.22935e-11 Force max component initial, final = 0.437981 2.53405e-11 Final line search alpha, max atom move = 1 2.53405e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 89.33 Neigh | 0.019642 | 0.019642 | 0.019642 | 0.0 | 1.70 Comm | 0.023701 | 0.023701 | 0.023701 | 0.0 | 2.06 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.10 Other | | 0.07829 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17384 ave 17384 max 17384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17384 Ave neighs/atom = 149.862 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584473 -375.43294 -375.43294 -143.59382 419.97944 38.723139 -889.48406 -375.43294 0 1584500 -375.55604 -375.55604 -57.735972 203.71317 -91.305189 -285.61589 -375.55604 0 1584600 -375.57352 -375.57352 -6.7778836 -4.2001253 18.633044 -34.76657 -375.57352 0 1584700 -375.57375 -375.57375 -5.4704577 -3.0713999 -5.2725546 -8.0674185 -375.57375 0 1584800 -375.57378 -375.57378 -2.9179276 -3.1035664 -2.205921 -3.4442953 -375.57378 0 1584900 -375.57378 -375.57378 -0.086218144 -0.17164298 -0.06273012 -0.024281328 -375.57378 0 1585000 -375.57378 -375.57378 -0.094852594 -0.032049495 -0.21219316 -0.040315131 -375.57378 0 1585100 -375.57378 -375.57378 -0.10443792 -0.034587388 -0.10568639 -0.17304 -375.57378 0 1585200 -375.57378 -375.57378 -0.013790176 -0.0063330657 -0.02388403 -0.011153433 -375.57378 0 1585235 -375.57378 -375.57378 0.0019986201 0.0037412921 0.0037755643 -0.001520996 -375.57378 0 Loop time of 0.888129 on 1 procs for 762 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 = -375.432942715 -375.573778612 -375.573778612 Force two-norm initial, final = 1.56685 1.26186e-05 Force max component initial, final = 1.15486 4.89376e-06 Final line search alpha, max atom move = 1 4.89376e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80934 | 0.80934 | 0.80934 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016955 | 0.016955 | 0.016955 | 0.0 | 1.91 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.10 Other | | 0.06076 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585235 -375.53596 -375.53596 -241.10104 633.6652 120.89151 -1477.8598 -375.53596 0 1585300 -375.65108 -375.65108 -9.8674897 -18.680994 -26.181628 15.260153 -375.65108 0 1585400 -375.65209 -375.65209 26.123028 22.420356 28.946027 27.0027 -375.65209 0 1585500 -375.6521 -375.6521 -0.27991402 0.085199724 -0.20312685 -0.72181492 -375.6521 0 1585600 -375.6521 -375.6521 0.73850246 0.79314281 0.62242012 0.79994447 -375.6521 0 1585700 -375.6521 -375.6521 0.001407392 0.0087718636 7.4153546e-05 -0.0046238412 -375.6521 0 1585800 -375.6521 -375.6521 3.903631e-05 0.00089128187 -0.00012981735 -0.00064435558 -375.6521 0 1585900 -375.6521 -375.6521 2.131141e-06 1.082709e-05 -3.8851026e-06 -5.4856405e-07 -375.6521 0 1585955 -375.6521 -375.6521 2.3298257e-06 -5.4170277e-06 5.2026122e-06 7.2038926e-06 -375.6521 0 Loop time of 0.838471 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.535960527 -375.652103612 -375.652103612 Force two-norm initial, final = 2.34196 1.35762e-08 Force max component initial, final = 1.91692 9.3654e-09 Final line search alpha, max atom move = 1 9.3654e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75197 | 0.75197 | 0.75197 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016391 | 0.016391 | 0.016391 | 0.0 | 1.95 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.10 Other | | 0.06912 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 151.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585955 -375.69019 -375.69019 -193.75371 1034.8809 204.84905 -1820.9911 -375.69019 0 1586000 -375.80115 -375.80115 -44.506052 -196.30145 140.02553 -77.242235 -375.80115 0 1586100 -375.80553 -375.80553 8.7745327 21.975688 -0.13371364 4.4816234 -375.80553 0 1586200 -375.8064 -375.8064 1.0787984 6.9068884 -5.0815554 1.4110622 -375.8064 0 1586300 -375.80641 -375.80641 -0.021179968 0.19433381 0.27370661 -0.53158033 -375.80641 0 1586400 -375.80641 -375.80641 -0.014389471 -0.00091016994 -0.035281624 -0.0069766201 -375.80641 0 1586500 -375.80641 -375.80641 -0.00081980508 -0.00048691258 -0.00013374284 -0.0018387598 -375.80641 0 1586600 -375.80641 -375.80641 -2.7551725e-07 1.4247453e-06 5.3912656e-06 -7.6425626e-06 -375.80641 0 1586700 -375.80641 -375.80641 8.196876e-07 8.0226071e-07 9.5842608e-07 6.9837601e-07 -375.80641 0 1586738 -375.80641 -375.80641 9.7737603e-09 -1.8044093e-08 -5.7880789e-09 5.3153453e-08 -375.80641 0 Loop time of 0.92345 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.690191974 -375.806410358 -375.806410358 Force two-norm initial, final = 2.97348 7.69326e-11 Force max component initial, final = 2.35849 6.90342e-11 Final line search alpha, max atom move = 1 6.90342e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81975 | 0.81975 | 0.81975 | 0.0 | 88.77 Neigh | 0.022712 | 0.022712 | 0.022712 | 0.0 | 2.46 Comm | 0.017963 | 0.017963 | 0.017963 | 0.0 | 1.95 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.10 Other | | 0.06196 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17428 ave 17428 max 17428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17428 Ave neighs/atom = 150.241 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586738 -375.83613 -375.83613 -237.68733 977.86837 387.00584 -2077.9362 -375.83613 0 1586800 -375.98234 -375.98234 -72.595313 43.477182 40.736331 -301.99945 -375.98234 0 1586900 -375.98556 -375.98556 -20.6832 57.969132 -27.805003 -92.21373 -375.98556 0 1587000 -375.98596 -375.98596 -0.56689302 -1.2530271 7.925057 -8.3727089 -375.98596 0 1587100 -375.98603 -375.98603 0.19289939 0.1518221 0.2345908 0.19228526 -375.98603 0 1587200 -375.98603 -375.98603 0.21819806 0.25832029 0.24845373 0.14782016 -375.98603 0 1587300 -375.98603 -375.98603 -0.00032296278 0.035118468 -0.033164957 -0.0029223995 -375.98603 0 1587307 -375.98603 -375.98603 -0.020595906 -0.015487328 -0.026598418 -0.019701972 -375.98603 0 Loop time of 0.656935 on 1 procs for 569 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 = -375.836130514 -375.986027012 -375.986027012 Force two-norm initial, final = 3.32193 4.94404e-05 Force max component initial, final = 2.68531 3.42823e-05 Final line search alpha, max atom move = 1 3.42823e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59833 | 0.59833 | 0.59833 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01239 | 0.01239 | 0.01239 | 0.0 | 1.89 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.10 Other | | 0.04543 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17676 ave 17676 max 17676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17676 Ave neighs/atom = 152.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587307 -375.96078 -375.96078 44.957781 1041.7647 440.49179 -1347.3832 -375.96078 0 1587400 -376.15016 -376.15016 -17.979741 -34.52026 -5.6823803 -13.736584 -376.15016 0 1587500 -376.15034 -376.15034 5.8977301 10.703975 4.5407318 2.4484835 -376.15034 0 1587600 -376.15038 -376.15038 0.44162396 0.39946159 0.46909862 0.45631168 -376.15038 0 1587700 -376.15038 -376.15038 0.80906877 1.3777432 0.60283464 0.44662841 -376.15038 0 1587800 -376.15038 -376.15038 0.020853162 0.051925172 0.019909637 -0.009275324 -376.15038 0 1587900 -376.15038 -376.15038 0.0014793348 0.0024959143 0.0015135509 0.00042853926 -376.15038 0 1587937 -376.15038 -376.15038 -0.0041756598 -0.012472024 -0.00061354245 0.00055858697 -376.15038 0 Loop time of 0.723015 on 1 procs for 630 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 = -375.960779984 -376.150384679 -376.150384679 Force two-norm initial, final = 2.75978 1.65017e-05 Force max component initial, final = 1.73846 1.60844e-05 Final line search alpha, max atom move = 1 1.60844e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65954 | 0.65954 | 0.65954 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013562 | 0.013562 | 0.013562 | 0.0 | 1.88 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.10 Other | | 0.04906 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17686 ave 17686 max 17686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17686 Ave neighs/atom = 152.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587937 -376.10509 -376.10509 -107.83642 552.4913 104.22924 -980.22981 -376.10509 0 1588000 -376.32196 -376.32196 -18.97469 -12.358462 -53.236809 8.6711996 -376.32196 0 1588100 -376.32567 -376.32567 4.3385235 -24.269754 45.971858 -8.6865342 -376.32567 0 1588200 -376.32601 -376.32601 -2.1030349 -1.9174012 -5.5312442 1.1395407 -376.32601 0 1588300 -376.32612 -376.32612 -0.35835526 8.4029811 -4.960553 -4.5174938 -376.32612 0 1588400 -376.32612 -376.32612 -0.019461297 -0.44811783 -0.054662265 0.4443962 -376.32612 0 1588500 -376.32612 -376.32612 -0.00012700085 0.0011524942 -0.0035620524 0.0020285556 -376.32612 0 1588600 -376.32612 -376.32612 1.7848385e-05 1.0931827e-05 -0.00036125426 0.00040386759 -376.32612 0 1588700 -376.32612 -376.32612 1.2548403e-08 3.7839696e-08 1.2392452e-10 -3.1841088e-10 -376.32612 0 1588785 -376.32612 -376.32612 1.6407155e-08 3.3313965e-08 5.3820308e-09 1.0525469e-08 -376.32612 0 Loop time of 0.988429 on 1 procs for 848 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 = -376.105090697 -376.326121678 -376.326121678 Force two-norm initial, final = 2.23506 4.77627e-11 Force max component initial, final = 1.26415 4.30065e-11 Final line search alpha, max atom move = 1 4.30065e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89919 | 0.89919 | 0.89919 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018657 | 0.018657 | 0.018657 | 0.0 | 1.89 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.11 Other | | 0.0693 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588785 -376.27542 -376.27542 77.690447 268.12846 92.753762 -127.81088 -376.27542 0 1588800 -376.46662 -376.46662 -2.3112084 867.19273 -26.441784 -847.68457 -376.46662 0 1588900 -376.48355 -376.48355 18.090897 -1.762932 32.487045 23.548578 -376.48355 0 1589000 -376.48429 -376.48429 3.3832459 2.9431173 2.1167687 5.0898518 -376.48429 0 1589100 -376.4843 -376.4843 -0.60979624 0.36300711 -2.6887073 0.49631147 -376.4843 0 1589200 -376.4843 -376.4843 -0.39522757 1.1584677 -1.6553779 -0.68877244 -376.4843 0 1589300 -376.4843 -376.4843 -0.096388712 -0.21217366 0.034638813 -0.11163129 -376.4843 0 1589400 -376.4843 -376.4843 -0.029666532 -0.019579818 -0.040022073 -0.029397705 -376.4843 0 1589500 -376.4843 -376.4843 -0.00010162287 0.0013991842 -0.00065009406 -0.0010539587 -376.4843 0 1589600 -376.4843 -376.4843 -6.5416834e-06 -4.5635753e-06 -1.1789479e-05 -3.2719957e-06 -376.4843 0 1589617 -376.4843 -376.4843 -2.2109261e-06 -4.6277179e-06 3.0755192e-06 -5.0805796e-06 -376.4843 0 Loop time of 0.966144 on 1 procs for 832 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 = -376.275422564 -376.484301587 -376.484301587 Force two-norm initial, final = 1.75755 9.87265e-09 Force max component initial, final = 0.595855 6.54205e-09 Final line search alpha, max atom move = 1 6.54205e-09 Iterations, force evaluations = 832 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88026 | 0.88026 | 0.88026 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018196 | 0.018196 | 0.018196 | 0.0 | 1.88 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.11 Other | | 0.06646 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589617 -376.41337 -376.41337 -59.06015 -762.94611 -7.4735066 593.23916 -376.41337 0 1589700 -376.61066 -376.61066 22.63662 -4.687629 39.681345 32.916145 -376.61066 0 1589800 -376.61147 -376.61147 -57.452487 -72.996162 -66.048133 -33.313168 -376.61147 0 1589900 -376.61169 -376.61169 -0.38662911 -0.017003749 1.8674488 -3.0103324 -376.61169 0 1590000 -376.61169 -376.61169 0.17899908 0.18882179 0.19893597 0.14923947 -376.61169 0 1590100 -376.61169 -376.61169 -0.00029451422 2.8275062e-05 -0.00062468001 -0.00028713772 -376.61169 0 1590200 -376.61169 -376.61169 9.0003587e-06 6.9741245e-05 1.5460005e-05 -5.8200173e-05 -376.61169 0 1590293 -376.61169 -376.61169 -5.9086226e-06 -6.7501695e-06 -6.3368524e-06 -4.6388458e-06 -376.61169 0 Loop time of 0.80745 on 1 procs for 676 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 = -376.413371883 -376.611689457 -376.611689457 Force two-norm initial, final = 2.07211 1.35173e-08 Force max component initial, final = 0.983455 8.72323e-09 Final line search alpha, max atom move = 1 8.72323e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73807 | 0.73807 | 0.73807 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014615 | 0.014615 | 0.014615 | 0.0 | 1.81 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.05383 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17742 ave 17742 max 17742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17742 Ave neighs/atom = 152.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590293 -376.79297 -376.79297 -191.00053 -215.15998 219.66557 -577.50718 -376.79297 0 1590300 -376.8103 -376.8103 392.92038 550.26785 270.08517 358.40813 -376.8103 0 1590400 -376.82128 -376.82128 -6.7592038 -4.680293 6.6653487 -22.262667 -376.82128 0 1590500 -376.82143 -376.82143 -1.0540399 -2.2898795 -1.638397 0.76615698 -376.82143 0 1590600 -376.82143 -376.82143 -0.51009596 -0.64686723 0.11030173 -0.99372236 -376.82143 0 1590700 -376.82143 -376.82143 -0.041628812 -0.01154936 -0.10816039 -0.0051766828 -376.82143 0 1590800 -376.82143 -376.82143 -0.013735061 -0.0037705246 -0.019101381 -0.018333278 -376.82143 0 1590900 -376.82143 -376.82143 -0.00041663185 -0.00024228687 0.0002082296 -0.0012158383 -376.82143 0 1591000 -376.82143 -376.82143 2.0560301e-07 1.5690349e-08 2.185991e-07 3.8251958e-07 -376.82143 0 1591100 -376.82143 -376.82143 2.2883221e-08 1.2341971e-07 -4.7264882e-08 -7.5051602e-09 -376.82143 0 1591167 -376.82143 -376.82143 5.1269764e-09 2.8903152e-09 3.4171881e-09 9.0734258e-09 -376.82143 0 Loop time of 1.01455 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.792969207 -376.821433795 -376.821433795 Force two-norm initial, final = 1.0215 1.34174e-11 Force max component initial, final = 0.744181 1.16947e-11 Final line search alpha, max atom move = 1 1.16947e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92398 | 0.92398 | 0.92398 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 1.87 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.12 Other | | 0.07022 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 152.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591167 -376.68943 -376.68943 -110.84446 -1332.2553 -200.77857 1200.5005 -376.68943 0 1591200 -376.84921 -376.84921 -193.21118 -271.8357 -147.19026 -160.6076 -376.84921 0 1591300 -376.8564 -376.8564 0.97164773 21.639506 4.4893947 -23.213957 -376.8564 0 1591400 -376.85646 -376.85646 -3.6834807 -6.8521089 -2.3948773 -1.8034559 -376.85646 0 1591500 -376.85646 -376.85646 -1.0315599 -1.5434996 -0.45113686 -1.1000432 -376.85646 0 1591600 -376.85647 -376.85647 0.89631866 -1.5356107 3.8667006 0.357866 -376.85647 0 1591700 -376.85647 -376.85647 0.041289969 -0.14803817 0.18985262 0.082055465 -376.85647 0 1591800 -376.85647 -376.85647 0.011730219 -0.013495362 0.044823087 0.0038629318 -376.85647 0 1591900 -376.85647 -376.85647 0.0045266755 0.00589018 0.004259125 0.0034307215 -376.85647 0 1591930 -376.85647 -376.85647 8.0296826e-05 0.0013283982 0.00012554946 -0.0012130572 -376.85647 0 Loop time of 0.914665 on 1 procs for 763 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 = -376.689431486 -376.856466441 -376.856466441 Force two-norm initial, final = 2.73335 2.47428e-06 Force max component initial, final = 1.71596 1.71551e-06 Final line search alpha, max atom move = 1 1.71551e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8331 | 0.8331 | 0.8331 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016694 | 0.016694 | 0.016694 | 0.0 | 1.83 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.10 Other | | 0.06379 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17754 ave 17754 max 17754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17754 Ave neighs/atom = 153.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591930 -376.66967 -376.66967 363.40896 -819.15203 59.207818 1850.1711 -376.66967 0 1592000 -376.80058 -376.80058 23.73735 5.348755 22.840146 43.023149 -376.80058 0 1592100 -376.80332 -376.80332 -1.1713419 3.0157464 -5.1938583 -1.3359137 -376.80332 0 1592200 -376.80341 -376.80341 -2.0115997 -3.681798 -2.1137244 -0.23927657 -376.80341 0 1592300 -376.80342 -376.80342 0.015029485 0.064031321 -0.16189932 0.14295645 -376.80342 0 1592400 -376.80342 -376.80342 0.013110858 0.081684918 -0.053739692 0.011387348 -376.80342 0 1592500 -376.80342 -376.80342 0.0067896197 0.0085769869 0.0083882776 0.0034035945 -376.80342 0 1592591 -376.80342 -376.80342 3.1176882e-05 0.00017069346 -0.00010832328 3.1160463e-05 -376.80342 0 Loop time of 0.757617 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.669674975 -376.803417983 -376.803417983 Force two-norm initial, final = 2.88987 2.8761e-07 Force max component initial, final = 2.38128 2.20189e-07 Final line search alpha, max atom move = 1 2.20189e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6897 | 0.6897 | 0.6897 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014371 | 0.014371 | 0.014371 | 0.0 | 1.90 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.10 Other | | 0.05268 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17754 ave 17754 max 17754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17754 Ave neighs/atom = 153.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592591 -376.63688 -376.63688 503.78895 -919.04827 234.79505 2195.6201 -376.63688 0 1592600 -376.70123 -376.70123 -675.08636 546.47561 -1626.4762 -945.25846 -376.70123 0 1592700 -376.75527 -376.75527 -13.489678 -4.939424 -31.277998 -4.2516106 -376.75527 0 1592800 -376.75822 -376.75822 -15.500199 -3.3585376 -29.751178 -13.390882 -376.75822 0 1592900 -376.75836 -376.75836 1.5553018 -2.8946919 4.7385627 2.8220345 -376.75836 0 1593000 -376.75836 -376.75836 0.22531116 -0.25195457 0.52095202 0.40693602 -376.75836 0 1593100 -376.75836 -376.75836 0.1504832 0.26763366 0.18132426 0.0024916799 -376.75836 0 1593200 -376.75836 -376.75836 0.032785961 -0.011514404 0.062614059 0.047258229 -376.75836 0 1593300 -376.75836 -376.75836 0.0041585992 0.0028758317 0.0043963859 0.0052035799 -376.75836 0 1593305 -376.75836 -376.75836 7.5609402e-05 -0.0002056997 -0.0014929599 0.0019254878 -376.75836 0 Loop time of 0.83687 on 1 procs for 714 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.636881252 -376.758362293 -376.758362293 Force two-norm initial, final = 3.24145 5.58345e-06 Force max component initial, final = 2.8271 2.47489e-06 Final line search alpha, max atom move = 1 2.47489e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75446 | 0.75446 | 0.75446 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015531 | 0.015531 | 0.015531 | 0.0 | 1.86 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.11 Other | | 0.06578 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17806 ave 17806 max 17806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17806 Ave neighs/atom = 153.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593305 -376.66051 -376.66051 232.75447 -1082.175 23.746325 1756.6921 -376.66051 0 1593400 -376.74086 -376.74086 -26.227868 23.949394 -70.676744 -31.956255 -376.74086 0 1593500 -376.7417 -376.7417 -4.5823301 0.54879308 5.0678533 -19.363637 -376.7417 0 1593600 -376.7418 -376.7418 1.2179115 -0.1104055 2.539993 1.2241469 -376.7418 0 1593700 -376.74182 -376.74182 -0.027904054 -0.0011545281 -0.080239135 -0.0023184982 -376.74182 0 1593800 -376.74182 -376.74182 0.0064644123 0.0099241505 -0.0068323034 0.01630139 -376.74182 0 1593900 -376.74182 -376.74182 0.0015289562 0.0017744282 0.0024228769 0.00038956359 -376.74182 0 1593993 -376.74182 -376.74182 -0.00011333948 0.00042890195 0.00029577984 -0.0010647002 -376.74182 0 Loop time of 0.797104 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.660505413 -376.741817753 -376.741817753 Force two-norm initial, final = 2.78848 1.55565e-06 Force max component initial, final = 2.26445 1.37005e-06 Final line search alpha, max atom move = 1 1.37005e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72377 | 0.72377 | 0.72377 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01499 | 0.01499 | 0.01499 | 0.0 | 1.88 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.10 Other | | 0.05741 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593993 -376.7196 -376.7196 437.36679 -258.16701 62.214859 1508.0525 -376.7196 0 1594000 -376.7467 -376.7467 78.37543 179.40725 164.67932 -108.96028 -376.7467 0 1594100 -376.76867 -376.76867 -35.490365 -46.254294 35.583094 -95.799895 -376.76867 0 1594200 -376.76913 -376.76913 -3.2627183 -3.0164579 -4.7183457 -2.0533514 -376.76913 0 1594300 -376.76916 -376.76916 1.1646608 2.4198999 1.5804113 -0.50632861 -376.76916 0 1594400 -376.76917 -376.76917 0.095139793 -0.051978562 0.39207061 -0.054672672 -376.76917 0 1594500 -376.76917 -376.76917 0.0050184366 0.0034306134 0.0059006185 0.0057240779 -376.76917 0 1594600 -376.76917 -376.76917 0.00010969 6.4521512e-05 0.00011159962 0.00015294889 -376.76917 0 1594700 -376.76917 -376.76917 2.453489e-08 2.2441212e-06 -6.6527987e-07 -1.5052367e-06 -376.76917 0 1594800 -376.76917 -376.76917 -3.5632182e-10 4.2079575e-10 3.6313522e-09 -5.1211134e-09 -376.76917 0 1594855 -376.76917 -376.76917 -4.2994672e-09 3.4024442e-09 -1.1164059e-08 -5.1367869e-09 -376.76917 0 Loop time of 1.00484 on 1 procs for 862 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 = -376.719598374 -376.769165337 -376.769165337 Force two-norm initial, final = 2.1106 1.66089e-11 Force max component initial, final = 1.94359 1.43913e-11 Final line search alpha, max atom move = 1 1.43913e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9143 | 0.9143 | 0.9143 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018727 | 0.018727 | 0.018727 | 0.0 | 1.86 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.10 Other | | 0.07058 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17740 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 152.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594855 -376.82733 -376.82733 646.43627 464.93554 237.91784 1236.4554 -376.82733 0 1594900 -376.86302 -376.86302 -14.219352 21.237522 -7.3315543 -56.564024 -376.86302 0 1595000 -376.86419 -376.86419 -1.5095554 0.21992976 -4.9218981 0.17330217 -376.86419 0 1595100 -376.86432 -376.86432 0.22301718 0.63299853 -2.1727484 2.2088014 -376.86432 0 1595200 -376.86433 -376.86433 -0.1892064 -0.18817341 -0.2027529 -0.17669289 -376.86433 0 1595300 -376.86433 -376.86433 -0.00075001778 -0.0010199468 -0.00037507565 -0.0008550309 -376.86433 0 1595400 -376.86433 -376.86433 2.3997566e-05 1.1237489e-05 3.8093211e-05 2.2661998e-05 -376.86433 0 1595404 -376.86433 -376.86433 5.385601e-07 3.8632234e-06 -1.198755e-05 9.7400065e-06 -376.86433 0 Loop time of 0.655011 on 1 procs for 549 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 = -376.827327138 -376.864327523 -376.864327523 Force two-norm initial, final = 1.87387 2.07431e-08 Force max component initial, final = 1.59402 1.54714e-08 Final line search alpha, max atom move = 1 1.54714e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58854 | 0.58854 | 0.58854 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012009 | 0.012009 | 0.012009 | 0.0 | 1.83 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.10 Other | | 0.05371 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17676 ave 17676 max 17676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17676 Ave neighs/atom = 152.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595404 -376.91883 -376.91883 491.10333 807.16803 -26.724064 692.86602 -376.91883 0 1595500 -376.95691 -376.95691 -29.762462 -59.537868 -22.312987 -7.4365316 -376.95691 0 1595600 -376.95727 -376.95727 -2.47148 -1.2638685 -5.7866489 -0.36392267 -376.95727 0 1595700 -376.95728 -376.95728 -2.6739393 -3.1021047 -0.97948618 -3.9402271 -376.95728 0 1595800 -376.95728 -376.95728 -0.47755769 -0.19022609 -0.97251749 -0.2699295 -376.95728 0 1595900 -376.95728 -376.95728 -0.22773631 -0.099232976 -0.28716534 -0.29681061 -376.95728 0 1596000 -376.95728 -376.95728 -0.069981468 -0.033384473 -0.010039244 -0.16652069 -376.95728 0 1596100 -376.95728 -376.95728 -0.095428337 -0.070398925 -0.079598977 -0.13628711 -376.95728 0 1596200 -376.95728 -376.95728 -1.9863442e-05 -0.00021649852 -4.998856e-05 0.00020689675 -376.95728 0 1596300 -376.95728 -376.95728 7.1372739e-07 2.9603559e-06 -5.17687e-06 4.3576963e-06 -376.95728 0 1596400 -376.95728 -376.95728 -2.2834763e-07 -1.1492263e-07 -3.5830752e-07 -2.1181275e-07 -376.95728 0 1596500 -376.95728 -376.95728 -1.4106046e-09 -1.5834758e-09 -2.0539923e-09 -5.943456e-10 -376.95728 0 1596525 -376.95728 -376.95728 8.9006654e-09 -2.6560356e-09 1.5406542e-08 1.395149e-08 -376.95728 0 Loop time of 1.30549 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.918833977 -376.957278451 -376.957278451 Force two-norm initial, final = 1.54268 2.74777e-11 Force max component initial, final = 1.0418 1.99228e-11 Final line search alpha, max atom move = 1 1.99228e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.187 | 1.187 | 1.187 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 1.92 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.10 Other | | 0.09189 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596525 -376.92206 -376.92206 518.97151 1037.7142 -85.576148 604.7765 -376.92206 0 1596600 -376.98024 -376.98024 17.690253 -10.789609 56.72215 7.1382174 -376.98024 0 1596700 -376.98028 -376.98028 -1.5469604 -2.2827378 0.6587777 -3.0169211 -376.98028 0 1596800 -376.98028 -376.98028 -0.012358183 -0.010826918 -0.074585205 0.048337573 -376.98028 0 1596817 -376.98028 -376.98028 -0.08780719 -0.047756193 -0.10525755 -0.11040782 -376.98028 0 Loop time of 0.348052 on 1 procs for 292 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 = -376.922063862 -376.980279347 -376.980279347 Force two-norm initial, final = 1.71916 0.000209092 Force max component initial, final = 1.34139 0.000142968 Final line search alpha, max atom move = 1 0.000142968 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31739 | 0.31739 | 0.31739 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065374 | 0.0065374 | 0.0065374 | 0.0 | 1.88 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.10 Other | | 0.02372 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596817 -376.80915 -376.80915 569.08016 1369.0549 47.436729 290.74883 -376.80915 0 1596900 -376.90133 -376.90133 -8.2828737 -13.746954 -2.7611462 -8.3405208 -376.90133 0 1597000 -376.90195 -376.90195 0.098662525 2.9929769 -1.8179001 -0.87908921 -376.90195 0 1597100 -376.90198 -376.90198 0.10703753 0.99861921 -1.6403145 0.96280787 -376.90198 0 1597200 -376.90198 -376.90198 8.107287e-05 -0.003655507 0.015013704 -0.011114978 -376.90198 0 1597300 -376.90198 -376.90198 4.923458e-05 -6.7601933e-05 0.00014675677 6.8548904e-05 -376.90198 0 1597319 -376.90198 -376.90198 -3.1992769e-05 6.412681e-05 -0.00012085012 -3.9254995e-05 -376.90198 0 Loop time of 0.574698 on 1 procs for 502 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 = -376.809147577 -376.901975406 -376.901975406 Force two-norm initial, final = 1.9778 6.93538e-07 Force max component initial, final = 1.77246 2.2096e-07 Final line search alpha, max atom move = 1 2.2096e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52304 | 0.52304 | 0.52304 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011035 | 0.011035 | 0.011035 | 0.0 | 1.92 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.10 Other | | 0.03994 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597319 -376.56766 -376.56766 800.2316 1451.756 364.52573 584.4131 -376.56766 0 1597400 -376.85168 -376.85168 -992.80834 -2731.8041 -924.80746 678.18658 -376.85168 0 1597500 -377.00441 -377.00441 49.487297 142.98352 50.140176 -44.661803 -377.00441 0 1597600 -377.0068 -377.0068 11.480331 14.327407 16.048072 4.0655145 -377.0068 0 1597700 -377.007 -377.007 -9.4057136 -29.795457 -5.494102 7.0724179 -377.007 0 1597800 -377.00703 -377.00703 0.011240329 -0.037887295 -0.017329069 0.08893735 -377.00703 0 1597900 -377.00703 -377.00703 0.0088905403 0.006765746 0.014031961 0.0058739143 -377.00703 0 1598000 -377.00703 -377.00703 -0.00051865082 -0.0005378756 -0.00025515572 -0.00076292113 -377.00703 0 1598005 -377.00703 -377.00703 0.00030672043 0.00031002182 0.00032286696 0.0002872725 -377.00703 0 Loop time of 0.86331 on 1 procs for 686 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.567657373 -377.00702881 -377.00702881 Force two-norm initial, final = 2.32438 7.79701e-07 Force max component initial, final = 1.88159 4.17457e-07 Final line search alpha, max atom move = 1 4.17457e-07 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73493 | 0.73493 | 0.73493 | 0.0 | 85.13 Neigh | 0.05194 | 0.05194 | 0.05194 | 0.0 | 6.02 Comm | 0.018299 | 0.018299 | 0.018299 | 0.0 | 2.12 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.10 Other | | 0.05713 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17420 ave 17420 max 17420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17420 Ave neighs/atom = 150.172 Neighbor list builds = 97 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598005 -376.60114 -376.60114 766.24389 863.76919 328.76852 1106.194 -376.60114 0 1598100 -376.85359 -376.85359 18.273137 -143.24067 88.056929 110.00315 -376.85359 0 1598200 -376.85544 -376.85544 1.958488 -11.237399 9.5026821 7.6101804 -376.85544 0 1598300 -376.85547 -376.85547 -0.48718641 -0.12934882 -0.38245191 -0.9497585 -376.85547 0 1598400 -376.85547 -376.85547 -0.038833007 -0.093452188 -0.32161832 0.29857149 -376.85547 0 1598500 -376.85547 -376.85547 -0.0030217424 0.012063501 -0.01895905 -0.0021696784 -376.85547 0 1598600 -376.85547 -376.85547 -2.2913143e-05 0.00064420659 -0.00062958353 -8.3362492e-05 -376.85547 0 1598700 -376.85547 -376.85547 2.5275485e-05 5.7655375e-05 -1.8198846e-06 1.9990964e-05 -376.85547 0 1598751 -376.85547 -376.85547 1.80382e-07 6.5449559e-07 1.8812328e-07 -3.0147287e-07 -376.85547 0 Loop time of 0.915518 on 1 procs for 746 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 = -376.601141423 -376.855469715 -376.855469715 Force two-norm initial, final = 2.29084 1.57352e-09 Force max component initial, final = 1.42921 8.45769e-10 Final line search alpha, max atom move = 1 8.45769e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81279 | 0.81279 | 0.81279 | 0.0 | 88.78 Neigh | 0.023098 | 0.023098 | 0.023098 | 0.0 | 2.52 Comm | 0.017606 | 0.017606 | 0.017606 | 0.0 | 1.92 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.09 Other | | 0.06105 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 43 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598751 -376.4225 -376.4225 668.45013 93.741287 41.566685 1870.0424 -376.4225 0 1598800 -376.63587 -376.63587 19.781385 -4.6146784 -62.456756 126.41559 -376.63587 0 1598900 -376.63786 -376.63786 -6.1286115 1.8410575 -22.392203 2.165311 -376.63786 0 1599000 -376.63809 -376.63809 -0.82004203 -5.1799669 -3.8386617 6.5585025 -376.63809 0 1599100 -376.6381 -376.6381 0.49884263 0.13833067 0.19860334 1.1595939 -376.6381 0 1599200 -376.6381 -376.6381 0.012875863 0.010556486 0.015752864 0.012318237 -376.6381 0 1599300 -376.6381 -376.6381 1.9772599e-06 0.0010223724 -0.00047977191 -0.00053666871 -376.6381 0 1599400 -376.6381 -376.6381 -9.6912425e-06 -4.5999894e-07 -1.9125796e-05 -9.4879322e-06 -376.6381 0 1599467 -376.6381 -376.6381 7.8958771e-07 1.7808217e-07 1.2970862e-06 8.9359473e-07 -376.6381 0 Loop time of 0.846122 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.422496781 -376.638104796 -376.638104796 Force two-norm initial, final = 2.86017 3.61024e-09 Force max component initial, final = 2.41637 1.67686e-09 Final line search alpha, max atom move = 1 1.67686e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77114 | 0.77114 | 0.77114 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015649 | 0.015649 | 0.015649 | 0.0 | 1.85 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.11 Other | | 0.05831 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 152.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599467 -376.11117 -376.11117 1028.9002 -322.60901 356.46656 3052.8431 -376.11117 0 1599500 -376.32198 -376.32198 -18.034882 88.614671 -34.549355 -108.16996 -376.32198 0 1599600 -376.33532 -376.33532 4.5026848 -18.650994 7.5610499 24.597998 -376.33532 0 1599700 -376.33603 -376.33603 -7.833045 -4.3324106 -7.9125343 -11.25419 -376.33603 0 1599800 -376.33604 -376.33604 0.78636715 0.88673482 1.6595836 -0.18721699 -376.33604 0 1599900 -376.33604 -376.33604 -0.0034911397 0.025709501 -0.016224711 -0.019958209 -376.33604 0 1600000 -376.33604 -376.33604 -0.0010303375 0.0084192263 -0.0013996861 -0.010110553 -376.33604 0 1600100 -376.33604 -376.33604 0.0031716025 0.0014785647 0.0040043727 0.0040318701 -376.33604 0 1600200 -376.33604 -376.33604 -8.1336518e-05 -7.2220626e-05 0.00075779325 -0.00092958218 -376.33604 0 1600300 -376.33604 -376.33604 -5.4814905e-06 -2.2705161e-06 -8.4564506e-06 -5.7175046e-06 -376.33604 0 1600302 -376.33604 -376.33604 8.3378656e-07 -1.7151407e-06 -2.3570224e-06 6.5735227e-06 -376.33604 0 Loop time of 1.00408 on 1 procs for 835 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 = -376.111174932 -376.33604361 -376.33604361 Force two-norm initial, final = 4.32245 9.38313e-09 Force max component initial, final = 3.94715 8.49863e-09 Final line search alpha, max atom move = 1 8.49863e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91652 | 0.91652 | 0.91652 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018485 | 0.018485 | 0.018485 | 0.0 | 1.84 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.10 Other | | 0.06788 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600302 -375.86673 -375.86673 1293.8536 -136.21279 490.86626 3526.9072 -375.86673 0 1600400 -376.14185 -376.14185 0.44264148 -30.301297 39.025284 -7.3960626 -376.14185 0 1600500 -376.14412 -376.14412 48.994464 79.660474 61.517027 5.8058919 -376.14412 0 1600600 -376.14421 -376.14421 -0.93863132 -0.68944387 -2.2327426 0.10629249 -376.14421 0 1600700 -376.14421 -376.14421 0.07221451 0.034180505 0.11107173 0.071391291 -376.14421 0 1600800 -376.14421 -376.14421 6.8841998e-07 0.00010756158 5.9724602e-05 -0.00016522092 -376.14421 0 1600900 -376.14421 -376.14421 -1.9514529e-07 4.8676396e-07 -2.0050635e-06 9.3286372e-07 -376.14421 0 1600991 -376.14421 -376.14421 -1.543978e-08 -4.7876377e-09 -2.5454352e-08 -1.6077351e-08 -376.14421 0 Loop time of 0.837687 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.866730929 -376.144210231 -376.144210231 Force two-norm initial, final = 4.86856 5.65873e-11 Force max component initial, final = 4.57211 3.30437e-11 Final line search alpha, max atom move = 1 3.30437e-11 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73983 | 0.73983 | 0.73983 | 0.0 | 88.32 Neigh | 0.02452 | 0.02452 | 0.02452 | 0.0 | 2.93 Comm | 0.016196 | 0.016196 | 0.016196 | 0.0 | 1.93 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.10 Other | | 0.05618 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17396 ave 17396 max 17396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17396 Ave neighs/atom = 149.966 Neighbor list builds = 46 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600991 -375.85579 -375.85579 1045.659 22.400866 577.10564 2537.4705 -375.85579 0 1601000 -375.95955 -375.95955 -350.47042 390.58979 -1358.4059 -83.595141 -375.95955 0 1601100 -375.987 -375.987 19.715149 3.7649005 36.160373 19.220175 -375.987 0 1601200 -375.98706 -375.98706 -1.5114879 1.8087978 -0.052124272 -6.2911373 -375.98706 0 1601300 -375.98707 -375.98707 2.4391971 2.5114495 1.5623879 3.2437537 -375.98707 0 1601400 -375.98707 -375.98707 -0.00027551665 -0.00050951819 0.0022786907 -0.0025957225 -375.98707 0 1601419 -375.98707 -375.98707 0.0026857259 0.0027407144 0.0034604135 0.0018560498 -375.98707 0 Loop time of 0.490205 on 1 procs for 428 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.855793381 -375.987072451 -375.987072451 Force two-norm initial, final = 3.66306 6.31626e-06 Force max component initial, final = 3.29367 4.49778e-06 Final line search alpha, max atom move = 1 4.49778e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44632 | 0.44632 | 0.44632 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091708 | 0.0091708 | 0.0091708 | 0.0 | 1.87 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.10 Other | | 0.03412 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17514 ave 17514 max 17514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17514 Ave neighs/atom = 150.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601419 -375.7639 -375.7639 850.4155 184.34498 528.50165 1838.3999 -375.7639 0 1601500 -375.87055 -375.87055 14.985776 22.367178 -11.51993 34.11008 -375.87055 0 1601600 -375.87066 -375.87066 0.7906714 -4.795716 4.4109651 2.7567651 -375.87066 0 1601700 -375.87067 -375.87067 -0.72011258 -0.12860092 -1.8177313 -0.21400552 -375.87067 0 1601800 -375.87067 -375.87067 0.2634983 0.17855302 0.17992533 0.43201655 -375.87067 0 1601900 -375.87067 -375.87067 0.069585001 -0.034962235 0.1312436 0.11247364 -375.87067 0 1602000 -375.87067 -375.87067 0.028311924 0.0095483977 0.0045320921 0.070855282 -375.87067 0 1602100 -375.87067 -375.87067 0.0095027827 -0.0001333697 -0.001831028 0.030472746 -375.87067 0 1602200 -375.87067 -375.87067 0.00020337352 0.00012121079 0.0002685221 0.00022038768 -375.87067 0 1602300 -375.87067 -375.87067 1.544545e-08 8.1397121e-08 -1.0729457e-07 7.2233799e-08 -375.87067 0 1602301 -375.87067 -375.87067 1.2985298e-08 2.2871743e-08 2.2174213e-08 -6.0900609e-09 -375.87067 0 Loop time of 1.02709 on 1 procs for 882 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 = -375.763899385 -375.870669545 -375.870669545 Force two-norm initial, final = 2.79558 5.92308e-11 Force max component initial, final = 2.38999 2.9737e-11 Final line search alpha, max atom move = 1 2.9737e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93238 | 0.93238 | 0.93238 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019586 | 0.019586 | 0.019586 | 0.0 | 1.91 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.11 Other | | 0.07382 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17512 ave 17512 max 17512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17512 Ave neighs/atom = 150.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602301 -375.66103 -375.66103 912.99892 927.004 501.93749 1310.0553 -375.66103 0 1602400 -375.75866 -375.75866 -10.784605 -10.84724 -14.262327 -7.2442499 -375.75866 0 1602500 -375.75875 -375.75875 7.8139515 8.1080855 8.4841959 6.8495731 -375.75875 0 1602600 -375.75875 -375.75875 0.13233071 -0.33002259 0.97649868 -0.24948397 -375.75875 0 1602684 -375.75875 -375.75875 0.00024076273 0.010622752 0.013712068 -0.023612532 -375.75875 0 Loop time of 0.440557 on 1 procs for 383 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 = -375.661026566 -375.758753979 -375.758753979 Force two-norm initial, final = 2.43702 4.8287e-05 Force max component initial, final = 1.7053 3.08149e-05 Final line search alpha, max atom move = 1 3.08149e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40097 | 0.40097 | 0.40097 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084171 | 0.0084171 | 0.0084171 | 0.0 | 1.91 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.09 Other | | 0.03069 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 151.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602684 -375.47413 -375.47413 806.76103 1517.9284 411.76928 490.58539 -375.47413 0 1602700 -375.57135 -375.57135 964.79598 103.56221 1918.2959 872.52978 -375.57135 0 1602800 -375.5909 -375.5909 16.177142 22.661913 16.608431 9.2610822 -375.5909 0 1602900 -375.5913 -375.5913 0.551012 1.5554909 5.8805096 -5.7829645 -375.5913 0 1603000 -375.59133 -375.59133 -0.0030900046 -0.1103182 1.037763 -0.93671477 -375.59133 0 1603100 -375.59133 -375.59133 0.0033394113 -0.0015076702 0.0043277395 0.0071981647 -375.59133 0 1603200 -375.59133 -375.59133 4.1993282e-06 3.3727624e-06 -2.3586614e-06 1.1583884e-05 -375.59133 0 1603277 -375.59133 -375.59133 -8.089524e-07 -7.8145324e-07 -1.1197472e-06 -5.2565678e-07 -375.59133 0 Loop time of 0.686986 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.474128705 -375.591333507 -375.591333507 Force two-norm initial, final = 2.34847 2.15863e-09 Force max component initial, final = 1.97881 1.46098e-09 Final line search alpha, max atom move = 1 1.46098e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61994 | 0.61994 | 0.61994 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018806 | 0.018806 | 0.018806 | 0.0 | 2.74 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.11 Other | | 0.04739 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17568 ave 17568 max 17568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17568 Ave neighs/atom = 151.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603277 -375.23441 -375.23441 772.15292 1807.3992 320.70015 188.35939 -375.23441 0 1603300 -375.39161 -375.39161 49.699012 73.097932 1.9551828 74.043923 -375.39161 0 1603400 -375.39773 -375.39773 -28.940974 -52.533193 -27.66049 -6.6292399 -375.39773 0 1603500 -375.39844 -375.39844 -11.665555 -8.3951441 -4.792464 -21.809058 -375.39844 0 1603600 -375.39845 -375.39845 -1.5818757 -2.5889948 -1.4501164 -0.70651594 -375.39845 0 1603700 -375.39845 -375.39845 0.20068336 0.18430639 0.19875509 0.2189886 -375.39845 0 1603778 -375.39845 -375.39845 -0.018865317 -0.013352219 -0.023039557 -0.020204176 -375.39845 0 Loop time of 0.57596 on 1 procs for 501 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 = -375.234406951 -375.398454697 -375.398454697 Force two-norm initial, final = 2.64746 4.4461e-05 Force max component initial, final = 2.35843 3.00612e-05 Final line search alpha, max atom move = 1 3.00612e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52431 | 0.52431 | 0.52431 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011094 | 0.011094 | 0.011094 | 0.0 | 1.93 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.10 Other | | 0.03984 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603778 -375.07008 -375.07008 737.26258 1748.2739 259.40222 204.1116 -375.07008 0 1603800 -375.26914 -375.26914 -90.571504 -119.14727 -0.84161325 -151.72563 -375.26914 0 1603900 -375.28467 -375.28467 -5.086169 -12.235062 3.1265377 -6.1499826 -375.28467 0 1604000 -375.2853 -375.2853 6.6589922 -2.2215774 7.2494188 14.949135 -375.2853 0 1604100 -375.28531 -375.28531 1.0019642 1.2818203 0.11949157 1.6045807 -375.28531 0 1604200 -375.28531 -375.28531 -0.038301561 1.3305473 -2.6482187 1.2027667 -375.28531 0 1604300 -375.28531 -375.28531 0.073752574 0.33560562 -0.097807304 -0.016540594 -375.28531 0 1604400 -375.28531 -375.28531 0.1867749 0.10385387 0.21866811 0.23780272 -375.28531 0 1604500 -375.28531 -375.28531 -0.0048659627 -0.035281967 0.24898995 -0.22830587 -375.28531 0 1604600 -375.28531 -375.28531 -0.0052279975 -0.0068381383 -0.00018746322 -0.008658391 -375.28531 0 1604700 -375.28531 -375.28531 -3.8622332e-05 -3.3002754e-05 -5.6144077e-05 -2.6720164e-05 -375.28531 0 1604800 -375.28531 -375.28531 9.1965915e-09 5.5455512e-07 -3.0019421e-07 -2.2677114e-07 -375.28531 0 1604861 -375.28531 -375.28531 -4.6736652e-09 -8.5906506e-09 -3.9905125e-10 -5.0312939e-09 -375.28531 0 Loop time of 1.29572 on 1 procs for 1083 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 = -375.070078872 -375.285307277 -375.285307277 Force two-norm initial, final = 2.73946 2.54097e-11 Force max component initial, final = 2.28152 1.1206e-11 Final line search alpha, max atom move = 1 1.1206e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1723 | 1.1723 | 1.1723 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023779 | 0.023779 | 0.023779 | 0.0 | 1.84 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.10 Other | | 0.09813 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17596 ave 17596 max 17596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17596 Ave neighs/atom = 151.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604861 -375.04537 -375.04537 25.548752 339.3631 -27.210664 -235.50618 -375.04537 0 1604900 -375.23187 -375.23187 80.168628 111.51289 74.888969 54.104021 -375.23187 0 1605000 -375.2371 -375.2371 -0.67273 -2.5723074 7.4175733 -6.8634559 -375.2371 0 1605100 -375.23768 -375.23768 10.269191 14.435295 8.5765453 7.7957324 -375.23768 0 1605200 -375.23771 -375.23771 4.403834 3.239012 1.9409185 8.0315715 -375.23771 0 1605300 -375.23771 -375.23771 0.0081670416 -0.046834007 -0.073589084 0.14492422 -375.23771 0 1605400 -375.23771 -375.23771 -0.0019407399 0.035509116 0.029883141 -0.071214476 -375.23771 0 1605500 -375.23771 -375.23771 -0.0070964537 -0.0096748949 -0.0037805134 -0.007833953 -375.23771 0 1605561 -375.23771 -375.23771 -0.0010753195 -0.00091742126 0.00054304052 -0.0028515778 -375.23771 0 Loop time of 0.830499 on 1 procs for 700 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 = -375.045374367 -375.23770969 -375.23770969 Force two-norm initial, final = 1.72989 4.10003e-06 Force max component initial, final = 1.05061 3.717e-06 Final line search alpha, max atom move = 1 3.717e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75129 | 0.75129 | 0.75129 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022289 | 0.022289 | 0.022289 | 0.0 | 2.68 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.10 Other | | 0.05593 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 151.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605561 -375.06652 -375.06652 -208.379 -75.376078 -138.09818 -411.66275 -375.06652 0 1605600 -375.21702 -375.21702 -110.78945 -55.993882 -465.99963 189.62516 -375.21702 0 1605700 -375.22093 -375.22093 3.5999649 5.3479726 11.331549 -5.8796273 -375.22093 0 1605800 -375.22119 -375.22119 -12.271006 -10.007242 -19.987508 -6.8182693 -375.22119 0 1605900 -375.22124 -375.22124 3.5639457 -2.1956214 8.5409092 4.3465493 -375.22124 0 1606000 -375.22124 -375.22124 -0.0082783189 -0.027417812 -0.019384636 0.021967491 -375.22124 0 1606048 -375.22124 -375.22124 -0.029103505 -0.02186815 -0.044340335 -0.021102029 -375.22124 0 Loop time of 0.569613 on 1 procs for 487 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 = -375.066516205 -375.221239106 -375.221239106 Force two-norm initial, final = 1.77184 7.03572e-05 Force max component initial, final = 1.05551 5.78187e-05 Final line search alpha, max atom move = 1 5.78187e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51607 | 0.51607 | 0.51607 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010859 | 0.010859 | 0.010859 | 0.0 | 1.91 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.10 Other | | 0.04203 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17504 ave 17504 max 17504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17504 Ave neighs/atom = 150.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606048 -375.0461 -375.0461 2.2396603 280.83267 -192.86039 -81.253293 -375.0461 0 1606100 -375.18702 -375.18702 10.998339 114.42041 21.098647 -102.52404 -375.18702 0 1606200 -375.18869 -375.18869 5.3449812 1.926665 2.5661322 11.542146 -375.18869 0 1606300 -375.18887 -375.18887 -1.6424969 5.8159733 -0.52872179 -10.214742 -375.18887 0 1606400 -375.18889 -375.18889 -0.15069501 -2.4745626 1.4921696 0.53030789 -375.18889 0 1606500 -375.18889 -375.18889 2.807166 2.2865245 3.8684092 2.2665644 -375.18889 0 1606600 -375.18889 -375.18889 0.060250555 0.62646155 -0.96575496 0.52004508 -375.18889 0 1606700 -375.18889 -375.18889 -0.0069274101 -0.025890994 0.084239275 -0.079130511 -375.18889 0 1606800 -375.18889 -375.18889 -0.18573591 -0.084733208 -0.35568827 -0.11678627 -375.18889 0 1606900 -375.18889 -375.18889 0.00035594463 -0.00086673735 -0.00095128726 0.0028858585 -375.18889 0 1607000 -375.18889 -375.18889 0.00010764252 0.00011252543 0.00011802435 9.2377767e-05 -375.18889 0 1607100 -375.18889 -375.18889 1.7368933e-07 1.5237858e-06 -8.1387192e-07 -1.8884589e-07 -375.18889 0 1607105 -375.18889 -375.18889 -8.8187354e-07 -7.8524093e-07 -1.0237971e-06 -8.3658259e-07 -375.18889 0 Loop time of 1.2143 on 1 procs for 1057 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.046104907 -375.188892409 -375.188892409 Force two-norm initial, final = 1.68132 5.028e-09 Force max component initial, final = 0.964781 1.69525e-09 Final line search alpha, max atom move = 1 1.69525e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1057 | 1.1057 | 1.1057 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023107 | 0.023107 | 0.023107 | 0.0 | 1.90 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.11 Other | | 0.08397 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607105 -375.00464 -375.00464 178.31331 505.47738 -389.64155 419.1041 -375.00464 0 1607200 -375.1575 -375.1575 -59.49522 -185.15216 -263.37032 270.03682 -375.1575 0 1607300 -375.27486 -375.27486 -34.739671 -74.680426 -73.622361 44.083774 -375.27486 0 1607400 -375.29498 -375.29498 162.45536 394.4939 187.15343 -94.281266 -375.29498 0 1607500 -375.29758 -375.29758 -6.9300683 -0.0034831777 -14.141718 -6.6450034 -375.29758 0 1607600 -375.29806 -375.29806 1.3897062 3.7984952 -2.5612232 2.9318468 -375.29806 0 1607700 -375.29808 -375.29808 -0.07438559 -0.037577256 -0.040713744 -0.14486577 -375.29808 0 1607800 -375.29808 -375.29808 -0.14586564 -0.50365278 -0.225429 0.29148485 -375.29808 0 1607900 -375.29808 -375.29808 -0.00094734473 -0.00084803333 -0.00081929695 -0.0011747039 -375.29808 0 1607902 -375.29808 -375.29808 7.5711048e-06 4.1731693e-05 -0.00050628918 0.0004872708 -375.29808 0 Loop time of 0.937891 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.004643796 -375.298076903 -375.298076903 Force two-norm initial, final = 1.83089 1.09383e-06 Force max component initial, final = 0.830633 6.55801e-07 Final line search alpha, max atom move = 1 6.55801e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85462 | 0.85462 | 0.85462 | 0.0 | 91.12 Neigh | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.06 Comm | 0.018612 | 0.018612 | 0.018612 | 0.0 | 1.98 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.10 Other | | 0.06303 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607902 -375.31998 -375.31998 -220.54822 611.19281 -565.80728 -707.03019 -375.31998 0 1608000 -375.52159 -375.52159 -18.120119 -73.447656 16.663576 2.4237247 -375.52159 0 1608100 -375.5242 -375.5242 -31.744323 -119.76069 16.191661 8.336057 -375.5242 0 1608200 -375.52451 -375.52451 3.5871843 3.3977494 3.8894317 3.4743718 -375.52451 0 1608300 -375.52452 -375.52452 0.16756672 0.52511387 0.25895509 -0.2813688 -375.52452 0 1608400 -375.52452 -375.52452 0.013275323 2.6212407e-05 0.028688549 0.011111208 -375.52452 0 1608500 -375.52452 -375.52452 0.0010944714 -0.00035886634 0.0029570424 0.00068523825 -375.52452 0 1608525 -375.52452 -375.52452 -0.00065167731 -0.0019603753 0.00052351429 -0.00051817087 -375.52452 0 Loop time of 0.717455 on 1 procs for 623 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 = -375.319983683 -375.524520906 -375.524520906 Force two-norm initial, final = 2.19906 3.32048e-06 Force max component initial, final = 0.916013 2.53684e-06 Final line search alpha, max atom move = 1 2.53684e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65273 | 0.65273 | 0.65273 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01461 | 0.01461 | 0.01461 | 0.0 | 2.04 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.10 Other | | 0.04926 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608525 -375.56514 -375.56514 -213.57383 555.85743 -641.92951 -554.6494 -375.56514 0 1608600 -375.76193 -375.76193 -91.473924 -193.30369 -92.89519 11.77711 -375.76193 0 1608700 -375.76528 -375.76528 -4.243052 -8.9979633 2.2354126 -5.9666054 -375.76528 0 1608800 -375.76542 -375.76542 -0.35240088 2.3333263 -3.473591 0.08306208 -375.76542 0 1608900 -375.76544 -375.76544 -0.46986803 0.24148319 0.70052513 -2.3516124 -375.76544 0 1609000 -375.76544 -375.76544 -0.019511152 0.025832127 -0.042858542 -0.041507041 -375.76544 0 1609100 -375.76544 -375.76544 -0.0094135859 -0.028327767 -0.0022042343 0.0022912434 -375.76544 0 1609200 -375.76544 -375.76544 -0.0050844801 -0.010656745 -0.0010995375 -0.0034971581 -375.76544 0 1609300 -375.76544 -375.76544 -5.8276435e-05 -5.8773045e-05 -6.5972595e-05 -5.0083666e-05 -375.76544 0 1609400 -375.76544 -375.76544 -7.8994229e-09 5.0975219e-08 -5.3279268e-08 -2.139422e-08 -375.76544 0 1609500 -375.76544 -375.76544 -2.7360421e-09 1.7387759e-09 -9.023002e-09 -9.2390021e-10 -375.76544 0 1609534 -375.76544 -375.76544 -2.1143053e-09 -3.839912e-10 -3.095572e-09 -2.8633526e-09 -375.76544 0 Loop time of 1.17647 on 1 procs for 1009 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 = -375.565139463 -375.76543637 -375.76543637 Force two-norm initial, final = 2.09495 5.74613e-12 Force max component initial, final = 0.831256 4.00924e-12 Final line search alpha, max atom move = 1 4.00924e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0658 | 1.0658 | 1.0658 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023 | 0.023 | 0.023 | 0.0 | 1.96 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.10 Other | | 0.08626 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609534 -375.78784 -375.78784 -2.5223408 207.05791 -385.36286 170.73793 -375.78784 0 1609600 -376.00685 -376.00685 20.942193 130.61703 -57.185427 -10.605021 -376.00685 0 1609700 -376.00948 -376.00948 2.7804773 -2.5453787 14.959692 -4.0728816 -376.00948 0 1609800 -376.00955 -376.00955 -0.7758287 1.4195497 -2.2568066 -1.4902293 -376.00955 0 1609900 -376.00956 -376.00956 -0.19043886 -0.51037796 -0.11591223 0.054973614 -376.00956 0 1610000 -376.00956 -376.00956 -0.014506593 -0.01494919 -0.041274209 0.01270362 -376.00956 0 1610100 -376.00956 -376.00956 -1.401253e-05 -1.7824336e-05 0.00028693376 -0.00031114701 -376.00956 0 1610200 -376.00956 -376.00956 3.1700581e-06 4.2515584e-06 3.2198004e-06 2.0388156e-06 -376.00956 0 1610260 -376.00956 -376.00956 2.5909459e-07 2.4236005e-07 2.9618442e-07 2.3873931e-07 -376.00956 0 Loop time of 0.854362 on 1 procs for 726 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.787838029 -376.009556054 -376.009556054 Force two-norm initial, final = 1.74244 7.45617e-10 Force max component initial, final = 0.525003 3.83288e-10 Final line search alpha, max atom move = 1 3.83288e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77056 | 0.77056 | 0.77056 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015707 | 0.015707 | 0.015707 | 0.0 | 1.84 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.10 Other | | 0.06709 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610260 -376.05686 -376.05686 33.133124 -560.97694 -121.61936 781.99567 -376.05686 0 1610300 -376.25526 -376.25526 -16.414576 -3.7730808 -40.9863 -4.4843471 -376.25526 0 1610400 -376.26923 -376.26923 26.048171 27.376528 28.875105 21.89288 -376.26923 0 1610500 -376.27004 -376.27004 1.3982091 1.4326423 2.6983952 0.063589906 -376.27004 0 1610600 -376.27005 -376.27005 -0.50737583 -0.31225838 -0.18228558 -1.0275835 -376.27005 0 1610700 -376.27005 -376.27005 -0.011916643 -0.007218848 -0.018287093 -0.010243987 -376.27005 0 1610800 -376.27005 -376.27005 -4.8030112e-05 -3.6421919e-05 -5.2080207e-05 -5.5588209e-05 -376.27005 0 1610900 -376.27005 -376.27005 -2.181526e-07 9.0950808e-08 -5.9335339e-07 -1.5205521e-07 -376.27005 0 1610975 -376.27005 -376.27005 1.8451401e-08 9.2619905e-09 2.3761631e-08 2.2330582e-08 -376.27005 0 Loop time of 0.84074 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.056857541 -376.270046317 -376.270046317 Force two-norm initial, final = 1.93193 4.43305e-11 Force max component initial, final = 1.01102 3.07344e-11 Final line search alpha, max atom move = 1 3.07344e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76699 | 0.76699 | 0.76699 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01558 | 0.01558 | 0.01558 | 0.0 | 1.85 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.05719 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17666 ave 17666 max 17666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17666 Ave neighs/atom = 152.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610975 -376.31908 -376.31908 -57.613673 -1084.2815 -103.86482 1015.3053 -376.31908 0 1611000 -376.45069 -376.45069 -732.33549 -564.15082 -1061.3571 -571.49853 -376.45069 0 1611100 -376.46493 -376.46493 -20.483835 -35.866626 -9.9866897 -15.598191 -376.46493 0 1611200 -376.46523 -376.46523 0.15245007 0.33798405 -0.54991522 0.66928138 -376.46523 0 1611300 -376.46523 -376.46523 0.26935933 0.3310249 0.39878649 0.07826662 -376.46523 0 1611400 -376.46523 -376.46523 0.039440657 0.34350034 -0.17657693 -0.048601438 -376.46523 0 1611500 -376.46523 -376.46523 -0.00031737221 -0.00053938258 0.0043806274 -0.0047933614 -376.46523 0 1611584 -376.46523 -376.46523 0.00030350184 0.00035792047 0.00057942231 -2.6837253e-05 -376.46523 0 Loop time of 0.717307 on 1 procs for 609 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 = -376.319077979 -376.465230491 -376.465230491 Force two-norm initial, final = 2.24048 1.11333e-06 Force max component initial, final = 1.40192 7.49089e-07 Final line search alpha, max atom move = 1 7.49089e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65209 | 0.65209 | 0.65209 | 0.0 | 90.91 Neigh | 0.0027981 | 0.0027981 | 0.0027981 | 0.0 | 0.39 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 1.85 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.10 Other | | 0.04834 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611584 -376.44098 -376.44098 -49.623898 -1117.9241 111.13738 857.91507 -376.44098 0 1611600 -376.51903 -376.51903 -76.963816 -109.3062 144.14261 -265.72786 -376.51903 0 1611700 -376.53807 -376.53807 -6.9287694 21.312868 -5.3019652 -36.797211 -376.53807 0 1611800 -376.5381 -376.5381 1.6545028 -0.6623178 1.7907128 3.8351133 -376.5381 0 1611900 -376.5381 -376.5381 0.85128177 1.000448 -0.030806964 1.5842043 -376.5381 0 1612000 -376.5381 -376.5381 0.021891361 -0.0034055986 -0.050269417 0.1193491 -376.5381 0 1612100 -376.5381 -376.5381 0.00015520318 -0.0029779431 0.0020978566 0.001345696 -376.5381 0 1612200 -376.5381 -376.5381 1.6172949e-05 -6.3872404e-06 -9.9576254e-06 6.4863712e-05 -376.5381 0 1612300 -376.5381 -376.5381 6.4116021e-09 -1.9655261e-08 -6.8208587e-09 4.5710925e-08 -376.5381 0 1612378 -376.5381 -376.5381 -2.513657e-08 -4.8565027e-08 7.8731392e-10 -2.7631996e-08 -376.5381 0 Loop time of 0.935032 on 1 procs for 794 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 = -376.440982488 -376.538103551 -376.538103551 Force two-norm initial, final = 2.03209 7.25106e-11 Force max component initial, final = 1.4452 6.29116e-11 Final line search alpha, max atom move = 1 6.29116e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85063 | 0.85063 | 0.85063 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017182 | 0.017182 | 0.017182 | 0.0 | 1.84 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.10 Other | | 0.0661 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17702 ave 17702 max 17702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17702 Ave neighs/atom = 152.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612378 -376.49412 -376.49412 -232.43129 -1229.2738 159.13058 372.84938 -376.49412 0 1612400 -376.55566 -376.55566 -126.08378 212.95997 -422.4043 -168.80702 -376.55566 0 1612500 -376.56635 -376.56635 32.603221 10.396283 55.72112 31.692259 -376.56635 0 1612600 -376.56664 -376.56664 -9.9197996 1.6649945 -34.474476 3.0500827 -376.56664 0 1612700 -376.56665 -376.56665 0.57672554 0.92930231 -0.36242032 1.1632946 -376.56665 0 1612800 -376.56665 -376.56665 -0.098592769 -0.082691908 -0.11482064 -0.098265763 -376.56665 0 1612900 -376.56665 -376.56665 -0.0050165405 -0.010303947 -0.012945635 0.0081999601 -376.56665 0 1613000 -376.56665 -376.56665 -2.2366784e-05 1.4469591e-06 -1.8295392e-05 -5.0251918e-05 -376.56665 0 1613100 -376.56665 -376.56665 -1.0655855e-05 -9.6901439e-06 -1.2212793e-05 -1.006463e-05 -376.56665 0 1613200 -376.56665 -376.56665 3.0934301e-08 3.3486389e-08 6.6209518e-09 5.2695563e-08 -376.56665 0 1613279 -376.56665 -376.56665 -2.8052653e-09 -2.2177379e-09 -2.2632233e-09 -3.9348345e-09 -376.56665 0 Loop time of 1.0509 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.494118577 -376.566654085 -376.566654085 Force two-norm initial, final = 1.86239 7.52371e-12 Force max component initial, final = 1.58771 5.0667e-12 Final line search alpha, max atom move = 1 5.0667e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9576 | 0.9576 | 0.9576 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019672 | 0.019672 | 0.019672 | 0.0 | 1.87 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.10 Other | | 0.07239 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613279 -376.60335 -376.60335 -382.38359 -703.83274 -28.540429 -414.7776 -376.60335 0 1613300 -376.65646 -376.65646 124.26828 -220.2625 95.468084 497.59927 -376.65646 0 1613400 -376.66526 -376.66526 18.159141 19.862098 -6.9027064 41.51803 -376.66526 0 1613500 -376.66527 -376.66527 2.4515894 0.87273466 2.7689067 3.713127 -376.66527 0 1613600 -376.66527 -376.66527 0.40701874 0.38261109 0.87297173 -0.034526603 -376.66527 0 1613700 -376.66527 -376.66527 -0.01487636 -0.074802771 0.034548365 -0.0043746742 -376.66527 0 1613800 -376.66527 -376.66527 -0.0013618916 0.010082496 -0.016263379 0.002095208 -376.66527 0 1613900 -376.66527 -376.66527 -0.0040112784 -0.0057117045 -0.00092622185 -0.0053959089 -376.66527 0 1614000 -376.66527 -376.66527 -6.6827057e-05 -3.6888261e-05 -0.00017979692 1.6204012e-05 -376.66527 0 1614100 -376.66527 -376.66527 -4.4093493e-07 -3.9388105e-07 -4.2657081e-07 -5.0235292e-07 -376.66527 0 1614200 -376.66527 -376.66527 -2.0655248e-09 -5.6096002e-09 1.6399482e-09 -2.2269223e-09 -376.66527 0 1614203 -376.66527 -376.66527 -1.5204422e-09 6.8601555e-10 -4.7385781e-09 -5.087641e-10 -376.66527 0 Loop time of 1.07292 on 1 procs for 924 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 = -376.603345513 -376.665272312 -376.665272312 Force two-norm initial, final = 1.3509 6.5922e-12 Force max component initial, final = 0.907071 6.09041e-12 Final line search alpha, max atom move = 1 6.09041e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96485 | 0.96485 | 0.96485 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032787 | 0.032787 | 0.032787 | 0.0 | 3.06 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.10 Other | | 0.07403 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614203 -376.81393 -376.81393 -524.50954 129.31546 -205.89422 -1496.9499 -376.81393 0 1614300 -376.87842 -376.87842 -3.6853399 6.527672 -20.594862 3.01117 -376.87842 0 1614400 -376.87867 -376.87867 10.368936 13.791858 15.755592 1.5593573 -376.87867 0 1614500 -376.87871 -376.87871 0.5742017 0.35754148 0.31725291 1.0478107 -376.87871 0 1614600 -376.87871 -376.87871 -0.004654677 -0.0088609563 0.017032497 -0.022135571 -376.87871 0 1614619 -376.87871 -376.87871 -0.014406608 -0.015635469 -0.010087484 -0.017496872 -376.87871 0 Loop time of 0.493556 on 1 procs for 416 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 = -376.813934356 -376.878714667 -376.878714667 Force two-norm initial, final = 2.13886 3.3518e-05 Force max component initial, final = 1.9247 2.25312e-05 Final line search alpha, max atom move = 1 2.25312e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44965 | 0.44965 | 0.44965 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00916 | 0.00916 | 0.00916 | 0.0 | 1.86 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.10 Other | | 0.03417 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 153.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614619 -377.07162 -377.07162 -255.89304 1334.5356 -1.8320407 -2100.3826 -377.07162 0 1614700 -377.15632 -377.15632 -24.044301 -39.869986 -16.858365 -15.404551 -377.15632 0 1614800 -377.15741 -377.15741 15.289304 4.0982692 10.801517 30.968127 -377.15741 0 1614900 -377.15747 -377.15747 -0.28125965 2.5514118 -6.7403944 3.3452037 -377.15747 0 1615000 -377.15747 -377.15747 -0.10161145 -0.095457086 -0.13664005 -0.072737218 -377.15747 0 1615100 -377.15747 -377.15747 -7.4490393e-05 -0.0012794311 -0.0012395255 0.0022954854 -377.15747 0 1615200 -377.15747 -377.15747 -6.6404836e-05 -0.00014317532 7.126223e-05 -0.00012730141 -377.15747 0 1615300 -377.15747 -377.15747 -4.8814839e-06 1.8195826e-05 -1.9003703e-05 -1.3836575e-05 -377.15747 0 1615400 -377.15747 -377.15747 -9.8849357e-09 -1.1050493e-08 -1.6597156e-08 -2.0071582e-09 -377.15747 0 1615499 -377.15747 -377.15747 -7.0361403e-10 8.8486003e-09 -5.276913e-09 -5.6825294e-09 -377.15747 0 Loop time of 1.06085 on 1 procs for 880 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 = -377.071615054 -377.157474082 -377.157474082 Force two-norm initial, final = 3.32703 1.53325e-11 Force max component initial, final = 2.69486 1.12934e-11 Final line search alpha, max atom move = 1 1.12934e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93908 | 0.93908 | 0.93908 | 0.0 | 88.52 Neigh | 0.017269 | 0.017269 | 0.017269 | 0.0 | 1.63 Comm | 0.020923 | 0.020923 | 0.020923 | 0.0 | 1.97 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.10 Other | | 0.08241 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17636 Ave neighs/atom = 152.034 Neighbor list builds = 32 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615499 -377.23607 -377.23607 -131.30679 2324.4098 7.1796602 -2725.5098 -377.23607 0 1615500 -377.25851 -377.25851 722.01732 787.03304 515.86271 863.15619 -377.25851 0 1615600 -377.40854 -377.40854 -1.0455867 69.735119 -49.397453 -23.474426 -377.40854 0 1615700 -377.41187 -377.41187 -9.9600215 -0.80468639 -3.6900848 -25.385293 -377.41187 0 1615800 -377.41203 -377.41203 -5.3790887 4.4401416 -8.6111841 -11.966224 -377.41203 0 1615900 -377.41207 -377.41207 1.9023828 0.76294137 2.3000315 2.6441756 -377.41207 0 1616000 -377.41207 -377.41207 -0.059655423 0.074877371 -0.31384007 0.059996433 -377.41207 0 1616100 -377.41207 -377.41207 -0.016971502 -0.024763006 0.13720113 -0.16335263 -377.41207 0 1616200 -377.41207 -377.41207 -0.096268113 -0.074701681 -0.18383108 -0.030271574 -377.41207 0 1616300 -377.41207 -377.41207 3.4015505e-05 0.001984954 -0.00017230026 -0.0017106072 -377.41207 0 1616367 -377.41207 -377.41207 3.1412809e-05 2.5369984e-05 5.4764512e-05 1.410393e-05 -377.41207 0 Loop time of 1.05744 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 = -377.236068139 -377.412073237 -377.412073237 Force two-norm initial, final = 4.71025 8.81912e-08 Force max component initial, final = 3.49243 7.00288e-08 Final line search alpha, max atom move = 1 7.00288e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92293 | 0.92293 | 0.92293 | 0.0 | 87.28 Neigh | 0.040796 | 0.040796 | 0.040796 | 0.0 | 3.86 Comm | 0.021312 | 0.021312 | 0.021312 | 0.0 | 2.02 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.10 Other | | 0.07119 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17936 ave 17936 max 17936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17936 Ave neighs/atom = 154.621 Neighbor list builds = 75 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616367 -377.37147 -377.37147 221.47791 2565.4034 100.01045 -2000.9801 -377.37147 0 1616400 -377.5817 -377.5817 -101.96493 -63.817091 33.031703 -275.1094 -377.5817 0 1616500 -377.59381 -377.59381 -23.076007 -25.382416 18.867904 -62.713511 -377.59381 0 1616600 -377.59519 -377.59519 35.244825 17.759476 24.735969 63.23903 -377.59519 0 1616700 -377.59536 -377.59536 -1.5631064 -0.99764908 -1.607863 -2.0838072 -377.59536 0 1616800 -377.59536 -377.59536 0.15638203 0.38708734 0.27680273 -0.19474397 -377.59536 0 1616881 -377.59536 -377.59536 -0.0014547398 -0.003242407 -0.00094167721 -0.00018013514 -377.59536 0 Loop time of 0.617061 on 1 procs for 514 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 = -377.371473908 -377.595363933 -377.595363933 Force two-norm initial, final = 4.34956 4.37782e-06 Force max component initial, final = 3.28404 4.13598e-06 Final line search alpha, max atom move = 1 4.13598e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56307 | 0.56307 | 0.56307 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011153 | 0.011153 | 0.011153 | 0.0 | 1.81 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.10 Other | | 0.04212 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17918 ave 17918 max 17918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17918 Ave neighs/atom = 154.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616881 -377.33792 -377.33792 1203.8427 3256.1236 714.5061 -359.1015 -377.33792 0 1616900 -377.54755 -377.54755 -126.49628 10.02762 -513.88619 124.36973 -377.54755 0 1617000 -377.57046 -377.57046 46.946205 80.4903 3.1853425 57.162972 -377.57046 0 1617100 -377.57131 -377.57131 -14.55593 -59.891735 19.04384 -2.8198948 -377.57131 0 1617200 -377.5715 -377.5715 0.091893836 0.41897461 0.22976724 -0.37306034 -377.5715 0 1617300 -377.5715 -377.5715 0.0009628973 0.0037774732 -0.0018473562 0.00095857483 -377.5715 0 1617400 -377.5715 -377.5715 1.4778667e-05 1.6264775e-05 -3.2499109e-05 6.0570336e-05 -377.5715 0 1617453 -377.5715 -377.5715 -1.5194043e-05 -1.6968796e-05 -1.8094599e-05 -1.0518734e-05 -377.5715 0 Loop time of 0.6772 on 1 procs for 572 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 = -377.337924236 -377.571503914 -377.571503914 Force two-norm initial, final = 4.52245 4.43374e-08 Force max component initial, final = 4.16945 2.32247e-08 Final line search alpha, max atom move = 1 2.32247e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61665 | 0.61665 | 0.61665 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012687 | 0.012687 | 0.012687 | 0.0 | 1.87 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.10 Other | | 0.04708 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17918 ave 17918 max 17918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17918 Ave neighs/atom = 154.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617453 -377.00771 -377.00771 1670.5216 2493.6834 1169.3849 1348.4964 -377.00771 0 1617500 -377.27942 -377.27942 -203.81893 -57.430546 -276.74518 -277.28107 -377.27942 0 1617600 -377.28393 -377.28393 11.983732 21.900155 -20.224501 34.275541 -377.28393 0 1617700 -377.28436 -377.28436 1.7006961 45.30769 -17.713896 -22.491706 -377.28436 0 1617800 -377.2845 -377.2845 -1.2164975 -6.079762 -0.53330226 2.9635718 -377.2845 0 1617900 -377.28451 -377.28451 0.26786264 0.4089293 0.29822026 0.096438359 -377.28451 0 1618000 -377.28451 -377.28451 0.64286003 -0.23662831 0.79422923 1.3709792 -377.28451 0 1618100 -377.28451 -377.28451 0.036876421 0.049024017 0.058655863 0.0029493833 -377.28451 0 1618159 -377.28451 -377.28451 0.0022828394 0.0018418826 0.0018163338 0.0031903017 -377.28451 0 Loop time of 0.853531 on 1 procs for 706 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.007713654 -377.284508143 -377.284508143 Force two-norm initial, final = 4.27483 2.94238e-05 Force max component initial, final = 3.19997 1.01842e-05 Final line search alpha, max atom move = 1 1.01842e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77839 | 0.77839 | 0.77839 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01562 | 0.01562 | 0.01562 | 0.0 | 1.83 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.10 Other | | 0.0585 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 154.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618159 -376.50154 -376.50154 2020.3273 1567.0359 1628.6877 2865.2583 -376.50154 0 1618200 -376.84682 -376.84682 -407.23007 -453.41297 -514.20912 -254.06814 -376.84682 0 1618300 -376.86294 -376.86294 -150.44913 59.52168 -261.90611 -248.96295 -376.86294 0 1618400 -376.86464 -376.86464 -2.3685843 0.73832668 6.9668105 -14.81089 -376.86464 0 1618500 -376.86466 -376.86466 -1.1629218 -2.7748583 0.62949208 -1.3433993 -376.86466 0 1618600 -376.86466 -376.86466 -0.073927202 -0.058502845 -0.047033688 -0.11624507 -376.86466 0 1618700 -376.86466 -376.86466 -0.0053125794 -0.0055411871 -0.0021780213 -0.00821853 -376.86466 0 1618706 -376.86466 -376.86466 -0.0007112613 -0.0011701906 -0.00045616443 -0.00050742882 -376.86466 0 Loop time of 0.664574 on 1 procs for 547 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 = -376.501536916 -376.864659359 -376.864659359 Force two-norm initial, final = 5.1364 2.41477e-06 Force max component initial, final = 3.68042 1.50704e-06 Final line search alpha, max atom move = 1 1.50704e-06 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6056 | 0.6056 | 0.6056 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012047 | 0.012047 | 0.012047 | 0.0 | 1.81 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.11 Other | | 0.0461 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17930 ave 17930 max 17930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17930 Ave neighs/atom = 154.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618706 -376.14665 -376.14665 2224.5904 1032.1429 1552.4593 4089.1691 -376.14665 0 1618800 -376.53436 -376.53436 182.67062 381.99063 216.90385 -50.882605 -376.53436 0 1618900 -376.54142 -376.54142 -41.690087 0.93456979 -54.427455 -71.577377 -376.54142 0 1619000 -376.54224 -376.54224 -3.4787033 -5.0770984 -6.6772064 1.3181949 -376.54224 0 1619100 -376.54233 -376.54233 -0.90557608 -0.9697744 -0.75535215 -0.9916017 -376.54233 0 1619200 -376.54234 -376.54234 -0.0020559563 0.0095250896 -0.048040516 0.032347557 -376.54234 0 1619300 -376.54234 -376.54234 -0.026942729 -0.029250025 -0.030754358 -0.020823803 -376.54234 0 1619400 -376.54234 -376.54234 -0.00059605892 -0.00048822916 -4.883757e-06 -0.0012950639 -376.54234 0 1619500 -376.54234 -376.54234 2.2989355e-07 4.1168776e-09 3.2924834e-07 3.5631544e-07 -376.54234 0 1619574 -376.54234 -376.54234 2.3571877e-09 -1.3045518e-08 -7.4492119e-09 2.7566293e-08 -376.54234 0 Loop time of 1.02526 on 1 procs for 868 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 = -376.146649995 -376.542335375 -376.542335375 Force two-norm initial, final = 6.21501 4.06117e-11 Force max component initial, final = 5.25977 3.53978e-11 Final line search alpha, max atom move = 1 3.53978e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93282 | 0.93282 | 0.93282 | 0.0 | 90.98 Neigh | 0.0026262 | 0.0026262 | 0.0026262 | 0.0 | 0.26 Comm | 0.019468 | 0.019468 | 0.019468 | 0.0 | 1.90 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.10 Other | | 0.06909 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17570 ave 17570 max 17570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17570 Ave neighs/atom = 151.466 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619574 -376.07648 -376.07648 1406.4228 -276.79256 702.58491 3793.4761 -376.07648 0 1619600 -376.33611 -376.33611 -464.84934 332.94471 -1118.1018 -609.39095 -376.33611 0 1619700 -376.37543 -376.37543 30.681904 86.904994 -27.184774 32.325491 -376.37543 0 1619800 -376.37982 -376.37982 -3.2807923 -3.6004813 -5.7934491 -0.44844648 -376.37982 0 1619900 -376.37983 -376.37983 -5.513495 -2.274135 -5.5579505 -8.7083994 -376.37983 0 1620000 -376.37984 -376.37984 -0.0042049702 0.042006266 -0.046032895 -0.0085882817 -376.37984 0 1620100 -376.37984 -376.37984 -2.4098676e-05 0.00019914653 -0.00025548157 -1.596099e-05 -376.37984 0 1620150 -376.37984 -376.37984 -2.4941172e-06 -2.3287058e-05 3.24374e-05 -1.6632693e-05 -376.37984 0 Loop time of 0.712914 on 1 procs for 576 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 = -376.076479962 -376.379835442 -376.379835442 Force two-norm initial, final = 5.39916 1.35521e-07 Force max component initial, final = 4.89085 4.24455e-08 Final line search alpha, max atom move = 1 4.24455e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61487 | 0.61487 | 0.61487 | 0.0 | 86.25 Neigh | 0.037267 | 0.037267 | 0.037267 | 0.0 | 5.23 Comm | 0.013901 | 0.013901 | 0.013901 | 0.0 | 1.95 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.09 Other | | 0.04607 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17898 ave 17898 max 17898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17898 Ave neighs/atom = 154.293 Neighbor list builds = 60 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620150 -376.1271 -376.1271 865.93117 -442.62106 4.6367304 3035.7778 -376.1271 0 1620200 -376.3031 -376.3031 12.400237 33.18009 -36.286846 40.307466 -376.3031 0 1620300 -376.31418 -376.31418 2.1129968 55.749685 -15.203133 -34.207562 -376.31418 0 1620400 -376.3158 -376.3158 -74.302263 -25.881559 -82.350446 -114.67479 -376.3158 0 1620500 -376.31621 -376.31621 -0.83709626 -0.7844249 -2.422143 0.69527907 -376.31621 0 1620600 -376.31622 -376.31622 -1.2694058 -0.42579375 -3.8236536 0.44122989 -376.31622 0 1620700 -376.31622 -376.31622 -0.024624476 -0.098957999 -0.013752492 0.038837064 -376.31622 0 1620800 -376.31622 -376.31622 -0.0038124867 -0.0044654974 0.0028891703 -0.0098611331 -376.31622 0 1620900 -376.31622 -376.31622 -0.00037520859 0.00039414943 0.0058354133 -0.0073551885 -376.31622 0 1620931 -376.31622 -376.31622 -1.1221878e-05 0.00024884347 -6.146418e-05 -0.00022104492 -376.31622 0 Loop time of 0.951159 on 1 procs for 781 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 = -376.127104871 -376.316220028 -376.316220028 Force two-norm initial, final = 4.2874 7.87895e-07 Force max component initial, final = 3.92439 3.23824e-07 Final line search alpha, max atom move = 1 3.23824e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82464 | 0.82464 | 0.82464 | 0.0 | 86.70 Neigh | 0.042093 | 0.042093 | 0.042093 | 0.0 | 4.43 Comm | 0.020136 | 0.020136 | 0.020136 | 0.0 | 2.12 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.10 Other | | 0.06317 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 151.31 Neighbor list builds = 77 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620931 -376.12743 -376.12743 64.987274 -1013.7814 -495.33136 1704.0746 -376.12743 0 1621000 -376.21759 -376.21759 -220.31327 -254.05107 -104.63372 -302.25501 -376.21759 0 1621100 -376.21807 -376.21807 -9.4899437 -10.268661 -6.8845652 -11.316605 -376.21807 0 1621200 -376.2181 -376.2181 -1.0606776 -0.4346954 -3.3755008 0.62816346 -376.2181 0 1621300 -376.2181 -376.2181 0.10427556 0.21944823 0.23992687 -0.14654842 -376.2181 0 1621400 -376.2181 -376.2181 -0.0042413904 -0.0076765387 -0.0071332251 0.0020855927 -376.2181 0 1621500 -376.2181 -376.2181 -0.00030004462 -0.00025998795 -0.00016238295 -0.00047776295 -376.2181 0 1621600 -376.2181 -376.2181 -2.6277246e-08 -4.0222911e-07 8.92095e-07 -5.6869763e-07 -376.2181 0 1621700 -376.2181 -376.2181 1.432529e-08 8.1749058e-09 8.4561846e-09 2.6344779e-08 -376.2181 0 1621800 -376.2181 -376.2181 -9.6886851e-09 -8.3610656e-09 -1.155062e-08 -9.1543695e-09 -376.2181 0 1621863 -376.2181 -376.2181 -1.0902529e-09 -8.2990213e-09 -8.8477281e-11 5.1167399e-09 -376.2181 0 Loop time of 1.08142 on 1 procs for 932 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 = -376.127431592 -376.218096804 -376.218096804 Force two-norm initial, final = 2.90441 1.31257e-11 Force max component initial, final = 2.20947 1.07727e-11 Final line search alpha, max atom move = 1 1.07727e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9857 | 0.9857 | 0.9857 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020064 | 0.020064 | 0.020064 | 0.0 | 1.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.10 Other | | 0.07439 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621863 -375.9922 -375.9922 -7.9649974 -749.80146 -375.36054 1101.267 -375.9922 0 1621900 -376.05682 -376.05682 56.343559 46.904453 70.552124 51.574101 -376.05682 0 1622000 -376.06058 -376.06058 -5.9783301 -6.1133287 -11.356913 -0.46474843 -376.06058 0 1622100 -376.06102 -376.06102 0.37262808 -0.78950253 0.1637682 1.7436186 -376.06102 0 1622200 -376.06103 -376.06103 -2.9143019 -0.60428747 -5.7962002 -2.3424182 -376.06103 0 1622300 -376.06103 -376.06103 0.015169296 0.035741328 0.0031784801 0.0065880803 -376.06103 0 1622400 -376.06103 -376.06103 0.0019505361 0.0014973663 0.0024801517 0.0018740903 -376.06103 0 1622500 -376.06103 -376.06103 1.1912127e-05 4.6228513e-05 -5.214484e-05 4.1652709e-05 -376.06103 0 1622529 -376.06103 -376.06103 -4.3964801e-06 -3.6551307e-06 -4.7189349e-06 -4.8153748e-06 -376.06103 0 Loop time of 0.77383 on 1 procs for 666 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 = -375.992203122 -376.06102763 -376.06102763 Force two-norm initial, final = 2.01662 1.21439e-08 Force max component initial, final = 1.42783 6.24421e-09 Final line search alpha, max atom move = 1 6.24421e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70479 | 0.70479 | 0.70479 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014441 | 0.014441 | 0.014441 | 0.0 | 1.87 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.11 Other | | 0.05361 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17574 ave 17574 max 17574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17574 Ave neighs/atom = 151.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622529 -375.77678 -375.77678 -2.6801678 -313.40299 -15.488033 320.85052 -375.77678 0 1622600 -375.85088 -375.85088 -154.63194 -120.3992 -46.261578 -297.23505 -375.85088 0 1622700 -375.85488 -375.85488 -12.270664 -25.332865 82.096638 -93.575765 -375.85488 0 1622800 -375.85546 -375.85546 -1.2574874 10.268386 -15.640064 1.5992161 -375.85546 0 1622900 -375.8555 -375.8555 0.80739098 1.0188297 0.92849049 0.47485273 -375.8555 0 1623000 -375.8555 -375.8555 0.036163069 0.23830491 0.60794089 -0.73775659 -375.8555 0 1623100 -375.8555 -375.8555 0.0180019 0.0078058626 0.084682807 -0.038482969 -375.8555 0 1623196 -375.8555 -375.8555 0.056266652 0.041788982 0.071454235 0.055556739 -375.8555 0 Loop time of 0.780538 on 1 procs for 667 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 = -375.7767809 -375.855502499 -375.855502499 Force two-norm initial, final = 0.898362 0.000133129 Force max component initial, final = 0.415764 9.25491e-05 Final line search alpha, max atom move = 1 9.25491e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71008 | 0.71008 | 0.71008 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01432 | 0.01432 | 0.01432 | 0.0 | 1.83 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.11 Other | | 0.05519 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17622 ave 17622 max 17622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17622 Ave neighs/atom = 151.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623196 -375.57727 -375.57727 25.00272 432.34525 222.68809 -580.02519 -375.57727 0 1623200 -375.61628 -375.61628 1836.7424 541.40974 3589.3376 1379.4799 -375.61628 0 1623300 -375.76313 -375.76313 74.36493 -24.742269 148.80099 99.036066 -375.76313 0 1623400 -375.76454 -375.76454 -8.6522876 -25.635092 -6.1280833 5.8063129 -375.76454 0 1623500 -375.76465 -375.76465 -1.2706187 0.27172148 -1.371449 -2.7121286 -375.76465 0 1623600 -375.76466 -375.76466 0.47717254 0.4553817 0.50152567 0.47461025 -375.76466 0 1623700 -375.76466 -375.76466 0.03639826 -0.00097235893 0.045796864 0.064370276 -375.76466 0 1623780 -375.76466 -375.76466 0.0007790831 0.0043998509 0.0027653544 -0.004827956 -375.76466 0 Loop time of 0.716988 on 1 procs for 584 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 = -375.577267768 -375.764657908 -375.764657908 Force two-norm initial, final = 1.23761 1.28263e-05 Force max component initial, final = 0.75174 6.26383e-06 Final line search alpha, max atom move = 1 6.26383e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62181 | 0.62181 | 0.62181 | 0.0 | 86.73 Neigh | 0.033368 | 0.033368 | 0.033368 | 0.0 | 4.65 Comm | 0.014129 | 0.014129 | 0.014129 | 0.0 | 1.97 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.10 Other | | 0.04684 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17472 ave 17472 max 17472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17472 Ave neighs/atom = 150.621 Neighbor list builds = 59 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623780 -375.73284 -375.73284 -280.52029 358.11306 7.0593701 -1206.7333 -375.73284 0 1623800 -375.83027 -375.83027 -317.97374 -635.45002 65.714665 -384.18587 -375.83027 0 1623900 -375.85422 -375.85422 -5.1927376 -2.0170319 -16.867354 3.3061728 -375.85422 0 1624000 -375.8545 -375.8545 4.0160116 -1.9879448 4.603588 9.4323917 -375.8545 0 1624100 -375.85451 -375.85451 0.12493242 0.10942119 0.40392177 -0.13854571 -375.85451 0 1624200 -375.85451 -375.85451 0.0026989312 -0.0047643897 0.0061502839 0.0067108993 -375.85451 0 1624218 -375.85451 -375.85451 0.0097101633 0.011011049 0.010851695 0.0072677453 -375.85451 0 Loop time of 0.516228 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.732835012 -375.854509876 -375.854509876 Force two-norm initial, final = 1.88395 2.24498e-05 Force max component initial, final = 1.56367 1.4237e-05 Final line search alpha, max atom move = 1 1.4237e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47048 | 0.47048 | 0.47048 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095923 | 0.0095923 | 0.0095923 | 0.0 | 1.86 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.11 Other | | 0.0355 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624218 -375.91304 -375.91304 -180.31607 1120.3414 113.51728 -1774.8069 -375.91304 0 1624300 -376.00531 -376.00531 -14.813569 -40.195576 22.315765 -26.560896 -376.00531 0 1624400 -376.00765 -376.00765 19.643257 15.589947 19.061072 24.278751 -376.00765 0 1624500 -376.00779 -376.00779 26.672078 25.21888 20.256087 34.541267 -376.00779 0 1624600 -376.0078 -376.0078 0.01991352 0.14850611 -0.089921859 0.0011563051 -376.0078 0 1624700 -376.0078 -376.0078 0.0029182772 0.0010238883 0.0033711176 0.0043598257 -376.0078 0 1624800 -376.0078 -376.0078 2.986956e-05 2.4803893e-05 3.7621449e-05 2.7183337e-05 -376.0078 0 1624900 -376.0078 -376.0078 5.4041691e-07 2.1686159e-06 5.8987367e-07 -1.1372388e-06 -376.0078 0 1625000 -376.0078 -376.0078 -3.3727448e-08 -3.2451877e-08 -3.7902922e-08 -3.0827544e-08 -376.0078 0 1625100 -376.0078 -376.0078 7.5880814e-09 8.4792436e-09 -8.6638245e-10 1.5151383e-08 -376.0078 0 1625122 -376.0078 -376.0078 -8.1945054e-10 4.4618611e-10 -5.0424851e-09 2.1379473e-09 -376.0078 0 Loop time of 1.07192 on 1 procs for 904 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 = -375.913040522 -376.007801798 -376.007801798 Force two-norm initial, final = 2.91779 7.53969e-12 Force max component initial, final = 2.29686 6.51304e-12 Final line search alpha, max atom move = 1 6.51304e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97531 | 0.97531 | 0.97531 | 0.0 | 90.99 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.10 Comm | 0.020046 | 0.020046 | 0.020046 | 0.0 | 1.87 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.10 Other | | 0.07424 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17512 ave 17512 max 17512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17512 Ave neighs/atom = 150.966 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625122 -376.03019 -376.03019 -218.98524 1056.9206 296.9211 -2010.7975 -376.03019 0 1625200 -376.16774 -376.16774 -182.69766 -308.82384 -218.4557 -20.813458 -376.16774 0 1625300 -376.17155 -376.17155 6.179378 5.9195932 13.940871 -1.3223301 -376.17155 0 1625400 -376.1724 -376.1724 -1.061037 -2.6753148 1.8760075 -2.3838037 -376.1724 0 1625500 -376.17242 -376.17242 1.0249129 1.1185745 0.48698183 1.4691823 -376.17242 0 1625600 -376.17242 -376.17242 0.10573887 0.11811435 0.09472924 0.10437303 -376.17242 0 1625700 -376.17242 -376.17242 0.00065634639 0.00029967153 0.0020484001 -0.00037903245 -376.17242 0 1625765 -376.17242 -376.17242 -5.4945777e-05 -5.3461537e-05 0.00014809379 -0.00025946958 -376.17242 0 Loop time of 0.783263 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.030193128 -376.172420072 -376.172420072 Force two-norm initial, final = 3.21323 6.80235e-07 Force max component initial, final = 2.59837 3.36085e-07 Final line search alpha, max atom move = 1 3.36085e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69056 | 0.69056 | 0.69056 | 0.0 | 88.16 Neigh | 0.02413 | 0.02413 | 0.02413 | 0.0 | 3.08 Comm | 0.015194 | 0.015194 | 0.015194 | 0.0 | 1.94 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.09 Other | | 0.05252 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625765 -376.37383 -376.37383 -469.74923 -299.56256 -143.39702 -966.28809 -376.37383 0 1625800 -376.39219 -376.39219 -62.228181 -85.57528 91.849014 -192.95828 -376.39219 0 1625900 -376.39357 -376.39357 -7.273152 -9.0816067 -11.097355 -1.6404942 -376.39357 0 1626000 -376.39357 -376.39357 -0.14930273 -0.18045324 -0.19108507 -0.076369895 -376.39357 0 1626100 -376.39357 -376.39357 -0.14211227 0.015112248 -0.36470768 -0.07674139 -376.39357 0 1626200 -376.39357 -376.39357 -0.00084034488 -0.00085621928 -0.0011358592 -0.00052895621 -376.39357 0 1626255 -376.39357 -376.39357 1.5476018e-05 -2.6950101e-05 5.3483474e-05 1.9894682e-05 -376.39357 0 Loop time of 0.558247 on 1 procs for 490 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 = -376.373832935 -376.393570026 -376.393570026 Force two-norm initial, final = 1.41948 8.18993e-08 Force max component initial, final = 1.24576 6.88515e-08 Final line search alpha, max atom move = 1 6.88515e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5089 | 0.5089 | 0.5089 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010504 | 0.010504 | 0.010504 | 0.0 | 1.88 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.11 Other | | 0.03816 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626255 -376.39534 -376.39534 -319.70286 500.31371 453.43584 -1912.8581 -376.39534 0 1626300 -376.55609 -376.55609 -182.60268 -162.78521 -183.50057 -201.52227 -376.55609 0 1626400 -376.55729 -376.55729 9.320397 18.343804 -28.348304 37.965691 -376.55729 0 1626500 -376.55732 -376.55732 -0.39654586 -0.44621559 2.9027405 -3.6461625 -376.55732 0 1626600 -376.55732 -376.55732 -0.0052168548 0.0005980965 0.016345671 -0.032594332 -376.55732 0 1626700 -376.55732 -376.55732 0.00033679057 0.0041983474 -0.0003966758 -0.0027912999 -376.55732 0 1626800 -376.55732 -376.55732 1.6031481e-05 -1.7142696e-05 3.4670212e-05 3.0566928e-05 -376.55732 0 1626900 -376.55732 -376.55732 7.71584e-09 1.051777e-08 2.4524339e-09 1.0177316e-08 -376.55732 0 1626980 -376.55732 -376.55732 5.0788357e-09 -3.8426599e-09 6.8744643e-09 1.2204703e-08 -376.55732 0 Loop time of 0.860658 on 1 procs for 725 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 = -376.395341315 -376.557324781 -376.557324781 Force two-norm initial, final = 2.97003 1.93627e-11 Force max component initial, final = 2.46394 1.57367e-11 Final line search alpha, max atom move = 1 1.57367e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78029 | 0.78029 | 0.78029 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016426 | 0.016426 | 0.016426 | 0.0 | 1.91 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.10 Other | | 0.06291 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626980 -376.50317 -376.50317 237.26492 1014.1342 570.58116 -872.92056 -376.50317 0 1627000 -376.69829 -376.69829 -426.28821 -85.132906 -909.94387 -283.78787 -376.69829 0 1627100 -376.70963 -376.70963 7.1930505 -11.741153 33.981687 -0.66138237 -376.70963 0 1627200 -376.71009 -376.71009 -2.637776 -12.223621 1.9453745 2.3649181 -376.71009 0 1627300 -376.71014 -376.71014 -0.42467502 -2.6684053 -0.57513467 1.969515 -376.71014 0 1627400 -376.71016 -376.71016 -0.40086247 -0.92303071 -1.725268 1.4457114 -376.71016 0 1627500 -376.71017 -376.71017 3.8329093 6.4380287 1.3733619 3.6873373 -376.71017 0 1627600 -376.71017 -376.71017 0.55640755 1.7900752e-05 0.66307451 1.0061302 -376.71017 0 1627700 -376.71017 -376.71017 0.3529828 0.4446467 0.45886391 0.15543778 -376.71017 0 1627800 -376.71017 -376.71017 0.0057385882 0.0053451418 0.0088493923 0.0030212306 -376.71017 0 1627900 -376.71017 -376.71017 -0.00012711147 -0.00045966523 0.00039235124 -0.00031402042 -376.71017 0 1628000 -376.71017 -376.71017 -0.00011014444 -6.1430742e-05 -0.00017311131 -9.5891273e-05 -376.71017 0 1628100 -376.71017 -376.71017 2.9099479e-08 -9.2916714e-07 -5.4301796e-07 1.5594835e-06 -376.71017 0 1628105 -376.71017 -376.71017 3.814518e-08 -4.226115e-07 -7.1986593e-08 6.0903364e-07 -376.71017 0 Loop time of 1.31878 on 1 procs for 1125 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 = -376.503171009 -376.710169263 -376.710169263 Force two-norm initial, final = 2.43961 1.2047e-09 Force max component initial, final = 1.30486 7.83288e-10 Final line search alpha, max atom move = 1 7.83288e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024591 | 0.024591 | 0.024591 | 0.0 | 1.86 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.11 Other | | 0.09434 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628105 -376.66171 -376.66171 355.89453 627.55601 516.9158 -76.788212 -376.66171 0 1628200 -376.86578 -376.86578 -2.9812923 -6.6059066 -8.5093641 6.1713938 -376.86578 0 1628300 -376.86619 -376.86619 -0.91177821 -1.9131163 -0.79135383 -0.03086448 -376.86619 0 1628400 -376.8662 -376.8662 -5.1773943 -5.6212713 -0.90070585 -9.0102058 -376.8662 0 1628500 -376.8662 -376.8662 0.051439684 0.39582912 -0.30018595 0.058675883 -376.8662 0 1628600 -376.8662 -376.8662 -0.048828122 -0.022910973 0.040015604 -0.163589 -376.8662 0 1628700 -376.8662 -376.8662 -0.023224568 -0.099014968 -0.02034679 0.049688054 -376.8662 0 1628800 -376.8662 -376.8662 -0.013809526 -0.054715431 0.0028946474 0.010392205 -376.8662 0 1628900 -376.8662 -376.8662 -0.00017043038 -0.0015969009 0.00026436798 0.00082124181 -376.8662 0 1629000 -376.8662 -376.8662 -5.3100692e-07 -3.3913147e-07 -6.5161151e-07 -6.0227777e-07 -376.8662 0 1629013 -376.8662 -376.8662 2.4040912e-08 9.9724045e-09 8.6750444e-08 -2.4600112e-08 -376.8662 0 Loop time of 1.08448 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 = -376.661706473 -376.866200047 -376.866200047 Force two-norm initial, final = 1.95901 2.29473e-10 Force max component initial, final = 0.807791 1.11654e-10 Final line search alpha, max atom move = 1 1.11654e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98909 | 0.98909 | 0.98909 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020139 | 0.020139 | 0.020139 | 0.0 | 1.86 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.10 Other | | 0.07398 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629013 -376.78883 -376.78883 17.264557 -737.68535 308.24231 481.23671 -376.78883 0 1629100 -376.97494 -376.97494 -23.421768 -57.535643 -59.932052 47.20239 -376.97494 0 1629200 -376.97566 -376.97566 -1.1705527 -1.5371451 -0.037089519 -1.9374235 -376.97566 0 1629300 -376.97567 -376.97567 -0.17986524 -0.11696819 -0.20658775 -0.21603979 -376.97567 0 1629400 -376.97567 -376.97567 0.0074618546 0.0042215818 0.0046129995 0.013550983 -376.97567 0 1629500 -376.97567 -376.97567 0.0027173397 0.0029899497 0.0012931092 0.0038689603 -376.97567 0 1629535 -376.97567 -376.97567 3.7505999e-07 -1.7113707e-05 2.8734079e-05 -1.0495192e-05 -376.97567 0 Loop time of 0.632171 on 1 procs for 522 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 = -376.788833701 -376.975671924 -376.975671924 Force two-norm initial, final = 2.02968 1.18415e-07 Force max component initial, final = 0.949517 3.69752e-08 Final line search alpha, max atom move = 1 3.69752e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57709 | 0.57709 | 0.57709 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011386 | 0.011386 | 0.011386 | 0.0 | 1.80 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.10 Other | | 0.04299 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629535 -376.8391 -376.8391 226.22952 -1012.4151 138.45907 1552.6446 -376.8391 0 1629600 -377.022 -377.022 62.384461 80.093548 25.081538 81.978298 -377.022 0 1629700 -377.02371 -377.02371 -5.8619101 -9.3510967 -3.104503 -5.1301305 -377.02371 0 1629800 -377.02388 -377.02388 1.4950805 6.0543905 -4.2823683 2.7132194 -377.02388 0 1629900 -377.02389 -377.02389 -0.23518093 1.3598253 1.661945 -3.7273131 -377.02389 0 1630000 -377.02389 -377.02389 0.022868509 -0.0058794297 0.02599635 0.048488606 -377.02389 0 1630100 -377.02389 -377.02389 -0.0012241552 -0.0012852607 -0.0011396414 -0.0012475636 -377.02389 0 1630200 -377.02389 -377.02389 1.3618206e-05 9.0938481e-06 1.5369182e-05 1.6391587e-05 -377.02389 0 1630275 -377.02389 -377.02389 4.3519838e-08 -2.5789211e-07 2.0949822e-07 1.789534e-07 -377.02389 0 Loop time of 0.885588 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.839096831 -377.023887991 -377.023887991 Force two-norm initial, final = 2.84121 4.9734e-10 Force max component initial, final = 1.99767 3.32994e-10 Final line search alpha, max atom move = 1 3.32994e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78841 | 0.78841 | 0.78841 | 0.0 | 89.03 Neigh | 0.018661 | 0.018661 | 0.018661 | 0.0 | 2.11 Comm | 0.01714 | 0.01714 | 0.01714 | 0.0 | 1.94 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.10 Other | | 0.06033 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17982 ave 17982 max 17982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17982 Ave neighs/atom = 155.017 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630275 -376.83418 -376.83418 238.31163 -1079.9337 98.793104 1696.0755 -376.83418 0 1630300 -376.96248 -376.96248 164.55413 129.41366 173.64608 190.60266 -376.96248 0 1630400 -376.971 -376.971 -72.562397 -63.617465 -119.85443 -34.215292 -376.971 0 1630500 -376.97155 -376.97155 -6.1631807 -4.687575 -12.592416 -1.2095506 -376.97155 0 1630600 -376.97156 -376.97156 0.59701661 2.0790596 -1.1039194 0.81590969 -376.97156 0 1630700 -376.97156 -376.97156 0.43199532 0.41713474 0.44191377 0.43693744 -376.97156 0 1630800 -376.97156 -376.97156 -0.16971059 -0.16567389 0.020470337 -0.36392823 -376.97156 0 1630900 -376.97156 -376.97156 0.15886936 0.12710712 0.21404837 0.13545258 -376.97156 0 1631000 -376.97156 -376.97156 -0.00057352306 0.00059777371 0.073717215 -0.076035558 -376.97156 0 1631100 -376.97156 -376.97156 0.00013100269 0.00014967491 0.00013720603 0.00010612713 -376.97156 0 1631200 -376.97156 -376.97156 -6.5691603e-08 -9.368586e-08 -2.0026874e-07 9.6879789e-08 -376.97156 0 1631229 -376.97156 -376.97156 -4.7051685e-09 -6.6741069e-09 -4.0928328e-09 -3.3485656e-09 -376.97156 0 Loop time of 1.12349 on 1 procs for 954 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 = -376.834175694 -376.97156235 -376.97156235 Force two-norm initial, final = 2.90738 1.50259e-11 Force max component initial, final = 2.18278 8.60347e-12 Final line search alpha, max atom move = 1 8.60347e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021273 | 0.021273 | 0.021273 | 0.0 | 1.89 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.10 Other | | 0.07735 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17750 Ave neighs/atom = 153.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631229 -376.75048 -376.75048 408.16997 -949.05704 134.21844 2039.3485 -376.75048 0 1631300 -376.87055 -376.87055 120.58399 131.28472 286.10283 -55.635598 -376.87055 0 1631400 -376.87875 -376.87875 21.380685 66.178305 30.736642 -32.77289 -376.87875 0 1631500 -376.87918 -376.87918 0.65811831 -2.2724531 1.075691 3.171117 -376.87918 0 1631600 -376.87922 -376.87922 -0.95026253 2.5209113 0.78309656 -6.1547955 -376.87922 0 1631700 -376.87922 -376.87922 0.021313502 -0.031750861 0.17903561 -0.083344247 -376.87922 0 1631800 -376.87922 -376.87922 0.035204271 0.046905004 0.017068018 0.041639792 -376.87922 0 1631900 -376.87922 -376.87922 -0.012080461 -0.0031257524 -0.031032565 -0.0020830642 -376.87922 0 1632000 -376.87922 -376.87922 -8.0155222e-05 -1.8240312e-05 -0.00017846302 -4.3762337e-05 -376.87922 0 1632051 -376.87922 -376.87922 3.0459798e-07 3.4178691e-06 -5.3134557e-07 -1.9727296e-06 -376.87922 0 Loop time of 0.960222 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.750481393 -376.879219375 -376.879219375 Force two-norm initial, final = 3.11713 5.16311e-09 Force max component initial, final = 2.62251 4.40648e-09 Final line search alpha, max atom move = 1 4.40648e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87241 | 0.87241 | 0.87241 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021745 | 0.021745 | 0.021745 | 0.0 | 2.26 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.11 Other | | 0.06489 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17790 ave 17790 max 17790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17790 Ave neighs/atom = 153.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632051 -376.72206 -376.72206 456.66901 -944.01466 344.2747 1969.747 -376.72206 0 1632100 -376.81127 -376.81127 361.69989 191.10001 422.3897 471.60998 -376.81127 0 1632200 -376.82458 -376.82458 -23.128954 16.537487 -67.267298 -18.657049 -376.82458 0 1632300 -376.82472 -376.82472 8.9491277 12.626723 3.5986731 10.621987 -376.82472 0 1632400 -376.82473 -376.82473 -1.5478326 -3.2864886 -0.93164672 -0.42536238 -376.82473 0 1632500 -376.82473 -376.82473 0.050634619 0.031936331 0.066372143 0.053595384 -376.82473 0 1632600 -376.82473 -376.82473 0.017177255 0.011304873 0.021768116 0.018458775 -376.82473 0 1632700 -376.82473 -376.82473 0.0017856409 0.0010257523 0.0023737319 0.0019574386 -376.82473 0 1632800 -376.82473 -376.82473 7.8567802e-08 -5.4110677e-07 1.0774464e-07 6.6906554e-07 -376.82473 0 1632900 -376.82473 -376.82473 -5.2516761e-08 -8.9716438e-08 -6.0975008e-08 -6.8588379e-09 -376.82473 0 1632974 -376.82473 -376.82473 -4.0020244e-09 -3.5225107e-09 -5.8316577e-09 -2.6519048e-09 -376.82473 0 Loop time of 1.09516 on 1 procs for 923 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 = -376.722055074 -376.824734324 -376.824734324 Force two-norm initial, final = 2.99753 1.25196e-11 Force max component initial, final = 2.53587 7.51464e-12 Final line search alpha, max atom move = 1 7.51464e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99794 | 0.99794 | 0.99794 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02035 | 0.02035 | 0.02035 | 0.0 | 1.86 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.10 Other | | 0.07558 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17798 ave 17798 max 17798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17798 Ave neighs/atom = 153.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632974 -376.76137 -376.76137 298.11391 -683.17871 -5.5346607 1583.0551 -376.76137 0 1633000 -376.81071 -376.81071 365.56602 565.37029 476.64129 54.686497 -376.81071 0 1633100 -376.82712 -376.82712 104.12255 109.07345 91.320572 111.97364 -376.82712 0 1633200 -376.82754 -376.82754 -1.4341581 -1.7429106 -3.1115687 0.55200518 -376.82754 0 1633300 -376.82762 -376.82762 2.4641863 3.7804999 1.4816799 2.130379 -376.82762 0 1633400 -376.82762 -376.82762 -0.18635742 -0.27713436 -0.014815274 -0.26712263 -376.82762 0 1633500 -376.82762 -376.82762 -0.33326493 -0.24045237 -0.27926142 -0.48008101 -376.82762 0 1633600 -376.82762 -376.82762 -0.5910347 -0.5485071 -0.88944338 -0.33515362 -376.82762 0 1633700 -376.82762 -376.82762 0.050896293 -0.027326978 0.05372292 0.12629294 -376.82762 0 1633800 -376.82762 -376.82762 0.012322312 0.0081874258 0.018417958 0.010361553 -376.82762 0 1633869 -376.82762 -376.82762 -5.9341242e-05 -0.000471855 -2.5143414e-05 0.00031897468 -376.82762 0 Loop time of 1.03465 on 1 procs for 895 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 = -376.761365267 -376.827620517 -376.827620517 Force two-norm initial, final = 2.35937 9.15054e-07 Force max component initial, final = 2.04007 6.08673e-07 Final line search alpha, max atom move = 1 6.08673e-07 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93819 | 0.93819 | 0.93819 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022445 | 0.022445 | 0.022445 | 0.0 | 2.17 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.11 Other | | 0.07275 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633869 -376.85986 -376.85986 663.01783 250.68099 203.02142 1535.3511 -376.85986 0 1633900 -376.89471 -376.89471 175.26332 325.74992 58.295345 141.7447 -376.89471 0 1634000 -376.90078 -376.90078 8.6669147 8.0862691 4.4694097 13.445065 -376.90078 0 1634100 -376.90096 -376.90096 -1.2933295 2.0525531 -7.2919272 1.3593855 -376.90096 0 1634200 -376.90098 -376.90098 -0.67377295 -0.018907188 -0.51043648 -1.4919752 -376.90098 0 1634300 -376.90098 -376.90098 -0.0013409697 -0.0022090891 -0.0056768721 0.0038630521 -376.90098 0 1634400 -376.90098 -376.90098 -8.701975e-05 -0.0002240407 -6.4087698e-05 2.7069153e-05 -376.90098 0 1634500 -376.90098 -376.90098 -1.1893472e-06 -8.0225875e-07 -1.5480857e-06 -1.2176973e-06 -376.90098 0 1634501 -376.90098 -376.90098 5.1134171e-07 2.9113682e-06 -1.7294689e-06 3.5212588e-07 -376.90098 0 Loop time of 0.73043 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.859856169 -376.900979747 -376.900979747 Force two-norm initial, final = 2.1487 4.41809e-09 Force max component initial, final = 1.97845 3.75622e-09 Final line search alpha, max atom move = 1 3.75622e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66398 | 0.66398 | 0.66398 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013952 | 0.013952 | 0.013952 | 0.0 | 1.91 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.11 Other | | 0.05155 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2645 ave 2645 max 2645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17686 ave 17686 max 17686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17686 Ave neighs/atom = 152.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634501 -376.97332 -376.97332 602.87082 574.76003 130.17788 1103.6746 -376.97332 0 1634600 -377.01279 -377.01279 71.463323 33.98644 103.00779 77.395739 -377.01279 0 1634700 -377.01345 -377.01345 -4.8119787 -6.15511 -4.8355063 -3.4453197 -377.01345 0 1634800 -377.01347 -377.01347 2.1398265 -0.39480318 4.185718 2.6285648 -377.01347 0 1634900 -377.01347 -377.01347 -0.019037267 -0.011901624 -0.013322866 -0.031887312 -377.01347 0 1635000 -377.01347 -377.01347 -1.8350877e-06 -4.1988375e-06 -6.2917835e-06 4.9853578e-06 -377.01347 0 1635100 -377.01347 -377.01347 -2.69617e-09 -2.7172291e-08 8.1375559e-09 1.0946225e-08 -377.01347 0 1635144 -377.01347 -377.01347 -7.8397083e-09 4.4964146e-08 -8.4579862e-08 1.6096591e-08 -377.01347 0 Loop time of 0.767934 on 1 procs for 643 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 = -376.973321404 -377.013468137 -377.013468137 Force two-norm initial, final = 1.75851 1.28884e-10 Force max component initial, final = 1.42351 1.09261e-10 Final line search alpha, max atom move = 1 1.09261e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69884 | 0.69884 | 0.69884 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015251 | 0.015251 | 0.015251 | 0.0 | 1.99 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.10 Other | | 0.05293 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635144 -377.02045 -377.02045 771.74483 1228.5686 -3.6277151 1090.2937 -377.02045 0 1635200 -377.07234 -377.07234 35.434205 61.214282 -16.442922 61.531255 -377.07234 0 1635300 -377.07267 -377.07267 -0.73059767 3.2290827 -2.6060342 -2.8148415 -377.07267 0 1635400 -377.07269 -377.07269 0.7442845 0.38314817 1.2391318 0.61057357 -377.07269 0 1635500 -377.07269 -377.07269 -0.013413757 -0.14387952 0.13184404 -0.028205796 -377.07269 0 1635600 -377.07269 -377.07269 -3.8025735e-06 0.00020747573 -4.6837808e-05 -0.00017204565 -377.07269 0 1635700 -377.07269 -377.07269 -3.2890021e-06 -4.4180661e-06 -3.1798405e-06 -2.2690996e-06 -377.07269 0 1635800 -377.07269 -377.07269 1.3524708e-09 2.0437279e-09 -2.7574157e-09 4.7711001e-09 -377.07269 0 1635842 -377.07269 -377.07269 1.0428088e-08 1.6534528e-08 1.2789726e-08 1.9600093e-09 -377.07269 0 Loop time of 0.841585 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 = -377.020454355 -377.072693922 -377.072693922 Force two-norm initial, final = 2.23422 2.73568e-11 Force max component initial, final = 1.58693 2.13501e-11 Final line search alpha, max atom move = 1 2.13501e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76728 | 0.76728 | 0.76728 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015692 | 0.015692 | 0.015692 | 0.0 | 1.86 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.10 Other | | 0.05763 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635842 -376.95235 -376.95235 602.16312 1175.4023 16.018285 615.06873 -376.95235 0 1635900 -377.02724 -377.02724 -49.396998 -25.132248 -88.568984 -34.489762 -377.02724 0 1636000 -377.02861 -377.02861 8.3207668 1.6908077 8.3654777 14.906015 -377.02861 0 1636100 -377.02865 -377.02865 -1.7188769 -0.19487243 -2.1077845 -2.8539738 -377.02865 0 1636200 -377.02865 -377.02865 -0.1009679 -0.76772031 -1.123976 1.5887926 -377.02865 0 1636300 -377.02865 -377.02865 0.074355282 -0.0080609822 0.1315174 0.099609428 -377.02865 0 1636400 -377.02865 -377.02865 0.0004652397 0.00056386846 0.00038391159 0.00044793904 -377.02865 0 1636436 -377.02865 -377.02865 0.00037305478 0.00030377575 0.00062192663 0.00019346195 -377.02865 0 Loop time of 0.685002 on 1 procs for 594 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 = -376.952348832 -377.028651711 -377.028651711 Force two-norm initial, final = 1.87459 9.41555e-07 Force max component initial, final = 1.52133 8.06452e-07 Final line search alpha, max atom move = 1 8.06452e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62349 | 0.62349 | 0.62349 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013154 | 0.013154 | 0.013154 | 0.0 | 1.92 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.10 Other | | 0.04754 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636436 -376.7674 -376.7674 683.04097 1299.122 184.36125 565.63968 -376.7674 0 1636500 -376.88384 -376.88384 -55.868985 69.409138 -103.19758 -133.81851 -376.88384 0 1636600 -376.88588 -376.88588 -5.5020551 -0.59384734 1.7778589 -17.690177 -376.88588 0 1636700 -376.88601 -376.88601 -7.038021 -0.65077469 -8.2908283 -12.17246 -376.88601 0 1636800 -376.88602 -376.88602 0.41220613 0.89471922 1.3271863 -0.98528709 -376.88602 0 1636900 -376.88602 -376.88602 -0.010237413 -0.0089423887 0.011504225 -0.033274074 -376.88602 0 1636970 -376.88602 -376.88602 0.028978162 0.058784848 0.023679727 0.0044699107 -376.88602 0 Loop time of 0.645374 on 1 procs for 534 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 = -376.767396991 -376.886015567 -376.886015567 Force two-norm initial, final = 2.05896 8.65862e-05 Force max component initial, final = 1.68394 7.6011e-05 Final line search alpha, max atom move = 1 7.6011e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57395 | 0.57395 | 0.57395 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015386 | 0.015386 | 0.015386 | 0.0 | 2.38 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.05529 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636970 -376.47807 -376.47807 466.90846 662.12403 146.5603 592.04106 -376.47807 0 1637000 -376.62314 -376.62314 261.738 -133.59947 438.29124 480.52224 -376.62314 0 1637100 -376.99457 -376.99457 203.97649 217.70042 234.06291 160.16613 -376.99457 0 1637200 -377.03041 -377.03041 -2.5960263 1.649646 -64.741972 55.304248 -377.03041 0 1637300 -377.03337 -377.03337 40.188029 40.503439 29.133639 50.927008 -377.03337 0 1637400 -377.0336 -377.0336 2.4880274 6.581996 -0.70309026 1.5851766 -377.0336 0 1637500 -377.03361 -377.03361 -1.2044701 -1.4780064 -0.53495739 -1.6004467 -377.03361 0 1637600 -377.03361 -377.03361 -0.14915889 0.059209414 -0.19881366 -0.30787243 -377.03361 0 1637700 -377.03361 -377.03361 -0.0020594456 -0.0012537889 -0.0026717423 -0.0022528054 -377.03361 0 1637800 -377.03361 -377.03361 -8.5766531e-07 -1.8137591e-05 9.770635e-06 5.7939603e-06 -377.03361 0 1637898 -377.03361 -377.03361 1.1153286e-08 1.1873706e-08 1.2799601e-08 8.7865499e-09 -377.03361 0 Loop time of 1.1497 on 1 procs for 928 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 = -376.47806918 -377.033610651 -377.033610651 Force two-norm initial, final = 1.64384 2.67935e-11 Force max component initial, final = 0.858559 1.65361e-11 Final line search alpha, max atom move = 1 1.65361e-11 Iterations, force evaluations = 928 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 87.17 Neigh | 0.039699 | 0.039699 | 0.039699 | 0.0 | 3.45 Comm | 0.02293 | 0.02293 | 0.02293 | 0.0 | 1.99 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.09 Other | | 0.08356 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 Neighbor list builds = 75 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637898 -376.62238 -376.62238 707.38939 430.68329 48.174203 1643.3107 -376.62238 0 1637900 -376.63068 -376.63068 -4.3895638 -135.1161 967.1991 -845.2517 -376.63068 0 1638000 -376.83835 -376.83835 -19.754532 -23.335057 49.212228 -85.140766 -376.83835 0 1638100 -376.83874 -376.83874 -1.597201 6.2038813 -1.8368194 -9.1586651 -376.83874 0 1638200 -376.83876 -376.83876 -1.5185147 -3.0696348 -0.52228853 -0.96362085 -376.83876 0 1638300 -376.83876 -376.83876 -0.085612771 -0.067963996 -0.087722619 -0.1011517 -376.83876 0 1638400 -376.83876 -376.83876 0.00096638028 0.0006638696 0.0010079805 0.0012272907 -376.83876 0 1638500 -376.83876 -376.83876 -7.3564229e-07 -6.0398321e-06 -1.5768714e-05 1.9601619e-05 -376.83876 0 1638600 -376.83876 -376.83876 1.189335e-06 1.2075743e-06 1.1632604e-06 1.1971702e-06 -376.83876 0 1638618 -376.83876 -376.83876 -1.2985479e-07 -4.456747e-07 -5.5419272e-07 6.1030304e-07 -376.83876 0 Loop time of 0.838463 on 1 procs for 720 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.622382648 -376.838760898 -376.838760898 Force two-norm initial, final = 2.6302 1.3531e-09 Force max component initial, final = 2.12158 7.88531e-10 Final line search alpha, max atom move = 1 7.88531e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76033 | 0.76033 | 0.76033 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015667 | 0.015667 | 0.015667 | 0.0 | 1.87 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.10 Other | | 0.06145 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638618 -376.33498 -376.33498 790.1375 -441.672 218.23013 2593.8544 -376.33498 0 1638700 -376.5389 -376.5389 3.3387684 -10.79148 21.971505 -1.1637199 -376.5389 0 1638800 -376.53926 -376.53926 -1.9623642 1.7711783 -4.7144101 -2.9438607 -376.53926 0 1638900 -376.53927 -376.53927 -0.48319247 -0.020752329 -1.0619283 -0.36689681 -376.53927 0 1639000 -376.53927 -376.53927 -0.0040946022 -2.146333 4.1936045 -2.0595553 -376.53927 0 1639100 -376.53927 -376.53927 0.033147185 0.095981474 -0.10357504 0.10703512 -376.53927 0 1639200 -376.53927 -376.53927 0.245027 0.23120419 0.29842253 0.20545427 -376.53927 0 1639300 -376.53927 -376.53927 0.0034195227 -0.084604122 0.14385038 -0.048987685 -376.53927 0 1639400 -376.53927 -376.53927 0.001432859 0.0019100285 0.00083302181 0.0015555267 -376.53927 0 1639500 -376.53927 -376.53927 -6.1569974e-06 -2.6857382e-05 8.2833923e-06 1.0299738e-07 -376.53927 0 1639582 -376.53927 -376.53927 -5.9043535e-10 5.680016e-08 -2.0410034e-08 -3.8161432e-08 -376.53927 0 Loop time of 1.14045 on 1 procs for 964 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 = -376.3349767 -376.539274056 -376.539274056 Force two-norm initial, final = 3.7682 2.31773e-10 Force max component initial, final = 3.35049 1.0153e-10 Final line search alpha, max atom move = 1 1.0153e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0365 | 1.0365 | 1.0365 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021096 | 0.021096 | 0.021096 | 0.0 | 1.85 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.10 Other | | 0.08155 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17682 ave 17682 max 17682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17682 Ave neighs/atom = 152.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639582 -375.98115 -375.98115 1343.7826 -136.00568 587.89988 3579.4537 -375.98115 0 1639600 -376.15428 -376.15428 -32.988374 282.12588 -154.47159 -226.61941 -376.15428 0 1639700 -376.19635 -376.19635 -61.995198 -92.294299 -46.247136 -47.44416 -376.19635 0 1639800 -376.22988 -376.22988 -7.0200941 43.876672 -34.100873 -30.836082 -376.22988 0 1639900 -376.23033 -376.23033 3.9125809 5.3777082 -8.8213759 15.18141 -376.23033 0 1640000 -376.23036 -376.23036 0.90016565 2.2507457 -1.4350957 1.8848469 -376.23036 0 1640100 -376.23036 -376.23036 0.2665396 0.24419141 0.3885674 0.16685999 -376.23036 0 1640200 -376.23036 -376.23036 0.029591605 0.049538469 0.062108596 -0.02287225 -376.23036 0 1640300 -376.23036 -376.23036 -0.00024300294 -0.0040268626 0.0010846922 0.0022131616 -376.23036 0 1640400 -376.23036 -376.23036 1.1505375e-06 1.4400315e-06 1.1515586e-06 8.6002245e-07 -376.23036 0 1640500 -376.23036 -376.23036 -2.7367794e-09 -7.7000794e-08 1.0298778e-07 -3.4197329e-08 -376.23036 0 1640552 -376.23036 -376.23036 5.3806741e-09 9.3760764e-10 1.0201472e-08 5.0029422e-09 -376.23036 0 Loop time of 1.17557 on 1 procs for 970 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 = -375.981150089 -376.230361611 -376.230361611 Force two-norm initial, final = 4.96807 1.6781e-11 Force max component initial, final = 4.62961 1.32355e-11 Final line search alpha, max atom move = 1 1.32355e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.05 | 1.05 | 1.05 | 0.0 | 89.32 Neigh | 0.023078 | 0.023078 | 0.023078 | 0.0 | 1.96 Comm | 0.022513 | 0.022513 | 0.022513 | 0.0 | 1.92 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.10 Other | | 0.0786 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17412 ave 17412 max 17412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17412 Ave neighs/atom = 150.103 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640552 -375.91206 -375.91206 1096.9917 122.32303 496.42384 2672.2283 -375.91206 0 1640600 -376.05327 -376.05327 -1.5777879 45.388937 -209.21745 159.09515 -376.05327 0 1640700 -376.05474 -376.05474 -42.129803 -4.1355231 -95.854204 -26.399683 -376.05474 0 1640800 -376.05479 -376.05479 -0.71950827 -3.3455399 1.7487617 -0.56174657 -376.05479 0 1640900 -376.05479 -376.05479 0.010985223 -0.14403902 0.22307145 -0.046076759 -376.05479 0 1641000 -376.05479 -376.05479 0.0058641322 0.0038415421 0.0080959873 0.0056548673 -376.05479 0 1641100 -376.05479 -376.05479 2.5699852e-05 1.6653154e-05 4.3293409e-05 1.7152993e-05 -376.05479 0 1641155 -376.05479 -376.05479 -6.9473391e-07 4.1602602e-07 -1.2457483e-06 -1.2544794e-06 -376.05479 0 Loop time of 0.701122 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.912062377 -376.054787005 -376.054787005 Force two-norm initial, final = 3.81785 5.27304e-09 Force max component initial, final = 3.466 2.13549e-09 Final line search alpha, max atom move = 1 2.13549e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63694 | 0.63694 | 0.63694 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013233 | 0.013233 | 0.013233 | 0.0 | 1.89 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.10 Other | | 0.05009 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 151.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641155 -375.81089 -375.81089 880.34192 69.57254 600.89837 1970.5548 -375.81089 0 1641200 -375.92426 -375.92426 -88.90991 70.554869 -248.32739 -88.957213 -375.92426 0 1641300 -375.92635 -375.92635 2.1591538 4.48676 -0.94588538 2.9365869 -375.92635 0 1641400 -375.92637 -375.92637 2.6194589 3.733836 0.57022181 3.5543189 -375.92637 0 1641500 -375.92637 -375.92637 0.16448523 0.096001845 0.3647283 0.032725559 -375.92637 0 1641600 -375.92637 -375.92637 0.0084956066 0.010729618 0.0085707485 0.0061864536 -375.92637 0 1641695 -375.92637 -375.92637 -4.0984658e-05 0.00012774705 -0.00015878133 -9.1919694e-05 -375.92637 0 Loop time of 0.61976 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.810888346 -375.926365285 -375.926365285 Force two-norm initial, final = 2.98947 3.58333e-07 Force max component initial, final = 2.55989 2.06532e-07 Final line search alpha, max atom move = 1 2.06532e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56386 | 0.56386 | 0.56386 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011827 | 0.011827 | 0.011827 | 0.0 | 1.91 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.10 Other | | 0.04336 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17518 ave 17518 max 17518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17518 Ave neighs/atom = 151.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641695 -375.72582 -375.72582 886.00115 708.60964 606.62104 1342.7728 -375.72582 0 1641700 -375.79049 -375.79049 -306.76258 -255.95569 -506.68683 -157.64521 -375.79049 0 1641800 -375.82498 -375.82498 3.6284791 4.9726326 1.5930923 4.3197125 -375.82498 0 1641900 -375.825 -375.825 0.18136923 -0.016471103 0.18179212 0.37878667 -375.825 0 1642000 -375.825 -375.825 0.0021391091 0.00023752021 -0.068536336 0.074716143 -375.825 0 1642100 -375.825 -375.825 -0.00094759341 -0.00035895227 -0.0012464714 -0.0012373565 -375.825 0 1642200 -375.825 -375.825 -4.6749128e-07 4.7547447e-06 -1.246139e-06 -4.9110795e-06 -375.825 0 1642300 -375.825 -375.825 -1.0985896e-07 -8.1982668e-08 -1.3010289e-07 -1.1749133e-07 -375.825 0 1642339 -375.825 -375.825 2.7999381e-07 2.9214935e-07 4.9239237e-07 5.5439697e-08 -375.825 0 Loop time of 0.736411 on 1 procs for 644 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 = -375.72582079 -375.825002913 -375.825002913 Force two-norm initial, final = 2.40541 7.53163e-10 Force max component initial, final = 1.74695 6.41684e-10 Final line search alpha, max atom move = 1 6.41684e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66916 | 0.66916 | 0.66916 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014308 | 0.014308 | 0.014308 | 0.0 | 1.94 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.11 Other | | 0.05197 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17510 ave 17510 max 17510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17510 Ave neighs/atom = 150.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642339 -375.58155 -375.58155 873.40285 1488.1206 479.13953 652.94844 -375.58155 0 1642400 -375.69086 -375.69086 21.982884 87.129333 -37.07862 15.897939 -375.69086 0 1642500 -375.69192 -375.69192 3.7324851 -2.8209958 3.0836618 10.934789 -375.69192 0 1642600 -375.69201 -375.69201 -1.1191253 1.9215005 -3.3917659 -1.8871104 -375.69201 0 1642700 -375.69201 -375.69201 -0.64298752 0.36041872 -3.4958191 1.2064378 -375.69201 0 1642800 -375.69201 -375.69201 0.53107932 0.44662386 0.82840402 0.31821007 -375.69201 0 1642900 -375.69201 -375.69201 -0.22642786 -0.39893647 -0.037728237 -0.24261887 -375.69201 0 1643000 -375.69201 -375.69201 -0.027028229 0.085289759 -0.2098066 0.043432155 -375.69201 0 1643100 -375.69201 -375.69201 0.023408882 0.082522929 0.080225363 -0.092521647 -375.69201 0 1643200 -375.69201 -375.69201 7.7885961e-05 -3.8063157e-05 0.00025215707 1.956397e-05 -375.69201 0 1643300 -375.69201 -375.69201 7.7228815e-08 -5.6089925e-06 7.1757979e-06 -1.335119e-06 -375.69201 0 1643356 -375.69201 -375.69201 3.200342e-07 -1.4119461e-07 5.60376e-07 5.4092122e-07 -375.69201 0 Loop time of 1.18023 on 1 procs for 1017 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 = -375.581549377 -375.692014842 -375.692014842 Force two-norm initial, final = 2.41514 1.28441e-09 Force max component initial, final = 1.93902 7.30948e-10 Final line search alpha, max atom move = 1 7.30948e-10 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0722 | 1.0722 | 1.0722 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 1.84 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.10 Other | | 0.08484 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643356 -375.36007 -375.36007 928.80656 2042.1848 444.63519 299.59969 -375.36007 0 1643400 -375.50854 -375.50854 -83.005442 -145.47504 -22.134315 -81.406974 -375.50854 0 1643500 -375.5124 -375.5124 -27.718155 14.008805 -112.65283 15.489564 -375.5124 0 1643600 -375.51258 -375.51258 2.6189852 0.97336398 2.774703 4.1088885 -375.51258 0 1643700 -375.51258 -375.51258 -0.1844794 -0.18009184 -0.21825861 -0.15508776 -375.51258 0 1643800 -375.51258 -375.51258 -0.0016991523 -0.0015521506 -0.001995897 -0.0015494094 -375.51258 0 1643900 -375.51258 -375.51258 1.6371789e-05 -9.3749975e-06 0.0001103478 -5.1857434e-05 -375.51258 0 1644000 -375.51258 -375.51258 2.0408032e-08 2.7054668e-08 6.9637139e-09 2.7205715e-08 -375.51258 0 1644041 -375.51258 -375.51258 -4.9723691e-09 -3.2194408e-09 2.7941867e-09 -1.4491853e-08 -375.51258 0 Loop time of 0.791561 on 1 procs for 685 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 = -375.360071879 -375.512578307 -375.512578307 Force two-norm initial, final = 2.9432 2.46032e-11 Force max component initial, final = 2.66374 1.89575e-11 Final line search alpha, max atom move = 1 1.89575e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72042 | 0.72042 | 0.72042 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 1.88 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.10 Other | | 0.05531 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17568 ave 17568 max 17568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17568 Ave neighs/atom = 151.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644041 -375.14925 -375.14925 758.16274 1857.4105 200.85066 216.227 -375.14925 0 1644100 -375.37509 -375.37509 274.70937 263.90867 213.94467 346.27476 -375.37509 0 1644200 -375.37983 -375.37983 -1.004305 16.743441 -15.043421 -4.712935 -375.37983 0 1644300 -375.3803 -375.3803 -25.05763 -18.460205 -29.971289 -26.741395 -375.3803 0 1644400 -375.38033 -375.38033 -3.6718911 -3.9458665 -5.5977921 -1.4720146 -375.38033 0 1644500 -375.38033 -375.38033 0.11193033 0.28566383 0.02054618 0.029580974 -375.38033 0 1644600 -375.38033 -375.38033 0.42433063 0.44427126 0.26349705 0.56522359 -375.38033 0 1644700 -375.38033 -375.38033 0.1804403 -0.034756553 -0.013670785 0.58974825 -375.38033 0 1644800 -375.38033 -375.38033 -0.0082511811 -0.04786331 -0.010163957 0.033273724 -375.38033 0 1644851 -375.38033 -375.38033 -0.0041272548 -0.0056672448 -0.0026314978 -0.0040830218 -375.38033 0 Loop time of 0.939014 on 1 procs for 810 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 = -375.149245714 -375.380332024 -375.380332024 Force two-norm initial, final = 2.81447 1.09016e-05 Force max component initial, final = 2.42448 7.39007e-06 Final line search alpha, max atom move = 1 7.39007e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85223 | 0.85223 | 0.85223 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017707 | 0.017707 | 0.017707 | 0.0 | 1.89 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.10 Other | | 0.06797 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17598 ave 17598 max 17598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17598 Ave neighs/atom = 151.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644851 -375.09579 -375.09579 346.41674 872.38298 16.448804 150.41845 -375.09579 0 1644900 -375.29946 -375.29946 -79.294204 -76.748748 -144.33177 -16.802092 -375.29946 0 1645000 -375.30156 -375.30156 -16.24664 -9.7610339 -18.51638 -20.462507 -375.30156 0 1645100 -375.30221 -375.30221 1.9031591 1.0427242 1.1431734 3.5235799 -375.30221 0 1645200 -375.30221 -375.30221 0.077056953 0.029690909 0.26560476 -0.064124807 -375.30221 0 1645300 -375.30221 -375.30221 -0.016187952 -0.012581282 -0.016243445 -0.019739129 -375.30221 0 1645400 -375.30221 -375.30221 -0.00027399724 -0.00026688526 -0.00025864914 -0.00029645732 -375.30221 0 1645500 -375.30221 -375.30221 -3.5798956e-07 -3.2547834e-07 -7.5323424e-07 4.7439077e-09 -375.30221 0 1645600 -375.30221 -375.30221 -7.5715926e-09 -8.6613488e-09 7.2823387e-09 -2.1335768e-08 -375.30221 0 1645700 -375.30221 -375.30221 1.2094069e-09 3.5733235e-09 1.442313e-09 -1.3874158e-09 -375.30221 0 1645748 -375.30221 -375.30221 1.5368708e-09 1.6002517e-09 -1.7343972e-09 4.7447578e-09 -375.30221 0 Loop time of 1.03265 on 1 procs for 897 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 = -375.09578597 -375.302209075 -375.302209075 Force two-norm initial, final = 1.98768 7.25252e-12 Force max component initial, final = 1.13905 6.18927e-12 Final line search alpha, max atom move = 1 6.18927e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93904 | 0.93904 | 0.93904 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020117 | 0.020117 | 0.020117 | 0.0 | 1.95 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.10 Other | | 0.07228 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17532 ave 17532 max 17532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17532 Ave neighs/atom = 151.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645748 -375.08194 -375.08194 -230.00056 -336.04326 -147.21453 -206.74391 -375.08194 0 1645800 -375.26477 -375.26477 201.89024 363.94905 221.17252 20.549134 -375.26477 0 1645900 -375.26893 -375.26893 248.85388 274.3293 210.18006 262.05228 -375.26893 0 1646000 -375.2694 -375.2694 -12.150169 -2.1128494 -15.079591 -19.258066 -375.2694 0 1646100 -375.26943 -375.26943 0.027857712 -0.021758022 -0.21813663 0.32346779 -375.26943 0 1646200 -375.26943 -375.26943 -0.00095470349 -0.002611067 -0.00018076722 -7.2276305e-05 -375.26943 0 1646232 -375.26943 -375.26943 0.017698747 0.02043244 0.019552219 0.013111583 -375.26943 0 Loop time of 0.56478 on 1 procs for 484 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 = -375.081938178 -375.269426495 -375.269426495 Force two-norm initial, final = 1.81089 4.0764e-05 Force max component initial, final = 1.09186 2.67814e-05 Final line search alpha, max atom move = 1 2.67814e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51364 | 0.51364 | 0.51364 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010572 | 0.010572 | 0.010572 | 0.0 | 1.87 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.11 Other | | 0.03987 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17506 ave 17506 max 17506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17506 Ave neighs/atom = 150.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646232 -375.09278 -375.09278 46.060619 156.60483 -83.313392 64.890413 -375.09278 0 1646300 -375.23627 -375.23627 -42.324064 -87.896238 -29.990812 -9.0851405 -375.23627 0 1646400 -375.23843 -375.23843 12.947928 14.03685 18.43496 6.371975 -375.23843 0 1646500 -375.2386 -375.2386 -0.60657762 -1.0983384 0.17671547 -0.89810996 -375.2386 0 1646600 -375.23863 -375.23863 0.21704463 -0.3745423 0.51236939 0.5133068 -375.23863 0 1646700 -375.23863 -375.23863 0.31969515 0.24629258 0.38336708 0.3294258 -375.23863 0 1646800 -375.23863 -375.23863 0.0087229042 0.014866318 0.006490344 0.0048120511 -375.23863 0 1646900 -375.23863 -375.23863 0.00025056447 -0.00042652329 0.0008677518 0.00031046489 -375.23863 0 1647000 -375.23863 -375.23863 4.8541164e-06 7.4389915e-05 -1.1013981e-05 -4.8813584e-05 -375.23863 0 1647100 -375.23863 -375.23863 -2.0010041e-08 -1.4588951e-08 -3.8649041e-08 -6.7921298e-09 -375.23863 0 1647135 -375.23863 -375.23863 2.3606953e-09 3.7824041e-09 1.5990588e-09 1.700623e-09 -375.23863 0 Loop time of 1.06551 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.092779329 -375.238626192 -375.238626192 Force two-norm initial, final = 1.66758 7.37561e-12 Force max component initial, final = 1.01913 4.95793e-12 Final line search alpha, max atom move = 1 4.95793e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9707 | 0.9707 | 0.9707 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01997 | 0.01997 | 0.01997 | 0.0 | 1.87 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.10 Other | | 0.07358 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17500 ave 17500 max 17500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17500 Ave neighs/atom = 150.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647135 -375.04551 -375.04551 261.89102 324.24363 -264.5927 726.02212 -375.04551 0 1647200 -375.18906 -375.18906 48.052386 62.670258 53.031676 28.455223 -375.18906 0 1647300 -375.18992 -375.18992 2.5807175 6.4223875 -3.9050641 5.2248292 -375.18992 0 1647400 -375.18998 -375.18998 -6.2669954 -4.6045235 -6.4555104 -7.7409524 -375.18998 0 1647500 -375.19 -375.19 -0.21055991 -0.28302448 -0.20225613 -0.14639912 -375.19 0 1647600 -375.19 -375.19 0.90937038 1.4028705 0.69718462 0.62805606 -375.19 0 1647700 -375.19 -375.19 0.040746668 0.01132885 0.081353709 0.029557446 -375.19 0 1647800 -375.19 -375.19 0.0014511323 0.0026468145 0.00034835404 0.0013582285 -375.19 0 1647900 -375.19 -375.19 -0.00013357385 -6.7581541e-05 -0.00017430968 -0.00015883034 -375.19 0 1648000 -375.19 -375.19 -2.0924264e-08 -3.0642137e-08 -2.2544201e-08 -9.5864545e-09 -375.19 0 1648100 -375.19 -375.19 2.9282634e-09 4.4581875e-09 2.6159783e-09 1.7106244e-09 -375.19 0 1648102 -375.19 -375.19 -2.6126425e-09 -3.8641836e-09 -1.4722952e-09 -2.5014488e-09 -375.19 0 Loop time of 1.10573 on 1 procs for 967 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 = -375.045513992 -375.189997168 -375.189997168 Force two-norm initial, final = 1.91609 6.84865e-12 Force max component initial, final = 0.948985 5.06698e-12 Final line search alpha, max atom move = 1 5.06698e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 2.24 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.10 Other | | 0.07517 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17502 ave 17502 max 17502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17502 Ave neighs/atom = 150.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648102 -374.98069 -374.98069 195.36679 321.04811 -562.43764 827.48989 -374.98069 0 1648200 -375.13039 -375.13039 55.624708 99.587179 44.822219 22.464726 -375.13039 0 1648300 -375.4035 -375.4035 -4.9083601 36.490365 -92.961242 41.745797 -375.4035 0 1648400 -375.41933 -375.41933 34.460477 79.429633 -8.2656429 32.217441 -375.41933 0 1648500 -375.4196 -375.4196 0.96521889 1.2514546 0.45418492 1.1900171 -375.4196 0 1648600 -375.41961 -375.41961 -0.14008986 -0.13324844 -0.19311641 -0.093904727 -375.41961 0 1648679 -375.41961 -375.41961 -0.0058996026 -0.0052516847 -0.0050067421 -0.0074403809 -375.41961 0 Loop time of 0.687099 on 1 procs for 577 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.98069165 -375.419610014 -375.419610014 Force two-norm initial, final = 2.02684 1.44428e-05 Force max component initial, final = 1.0827 9.77944e-06 Final line search alpha, max atom move = 1 9.77944e-06 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62406 | 0.62406 | 0.62406 | 0.0 | 90.83 Neigh | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Comm | 0.013301 | 0.013301 | 0.013301 | 0.0 | 1.94 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.11 Other | | 0.04832 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2687 ave 2687 max 2687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17870 ave 17870 max 17870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17870 Ave neighs/atom = 154.052 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648679 -375.49206 -375.49206 -165.41161 682.95783 -562.13518 -617.05749 -375.49206 0 1648700 -375.65971 -375.65971 -43.24595 -203.58705 -121.07758 194.92678 -375.65971 0 1648800 -375.67158 -375.67158 -114.70278 -114.2088 -207.44349 -22.456035 -375.67158 0 1648900 -375.67262 -375.67262 -9.3389704 -2.3148776 -19.784164 -5.9178694 -375.67262 0 1649000 -375.67285 -375.67285 3.3952839 1.8905976 -14.365606 22.66086 -375.67285 0 1649100 -375.67286 -375.67286 -0.053120794 -0.09197682 -0.10621889 0.038833331 -375.67286 0 1649200 -375.67286 -375.67286 -0.00019930119 -0.0037909965 0.0057313993 -0.0025383064 -375.67286 0 1649245 -375.67286 -375.67286 0.0003194468 0.00073066003 0.00096757454 -0.00073989417 -375.67286 0 Loop time of 0.649359 on 1 procs for 566 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.492061356 -375.672857899 -375.672857899 Force two-norm initial, final = 2.13427 1.9087e-06 Force max component initial, final = 0.884645 1.25364e-06 Final line search alpha, max atom move = 1 1.25364e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59148 | 0.59148 | 0.59148 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012208 | 0.012208 | 0.012208 | 0.0 | 1.88 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.10 Other | | 0.04491 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649245 -375.69356 -375.69356 12.285041 465.09991 -401.0171 -27.227682 -375.69356 0 1649300 -375.9159 -375.9159 2.0088312 77.704811 -76.355021 4.6767036 -375.9159 0 1649400 -375.92188 -375.92188 40.164861 17.521307 47.634022 55.339254 -375.92188 0 1649500 -375.92226 -375.92226 9.0521269 16.007065 9.9092196 1.2400964 -375.92226 0 1649600 -375.92227 -375.92227 -0.063900883 0.12331803 -0.17783048 -0.1371902 -375.92227 0 1649700 -375.92227 -375.92227 -0.028464777 -0.042253859 -0.033618493 -0.0095219805 -375.92227 0 1649758 -375.92227 -375.92227 -0.0073595568 0.010637008 -0.018870607 -0.013845071 -375.92227 0 Loop time of 0.591565 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.693564685 -375.922268962 -375.922268962 Force two-norm initial, final = 1.81661 3.58548e-05 Force max component initial, final = 0.602086 2.44364e-05 Final line search alpha, max atom move = 1 2.44364e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53892 | 0.53892 | 0.53892 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011025 | 0.011025 | 0.011025 | 0.0 | 1.86 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.10 Other | | 0.04092 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649758 -375.96892 -375.96892 61.868418 -140.30508 -141.77874 467.68907 -375.96892 0 1649800 -376.18309 -376.18309 222.99364 323.1257 187.41591 158.43932 -376.18309 0 1649900 -376.19595 -376.19595 4.40731 4.4283474 17.49712 -8.703537 -376.19595 0 1650000 -376.19672 -376.19672 3.1826343 2.5085579 7.403037 -0.36369203 -376.19672 0 1650100 -376.19673 -376.19673 -0.32152298 -0.24939279 -0.28007307 -0.43510307 -376.19673 0 1650200 -376.19673 -376.19673 -0.0096189982 -0.0097777135 -0.0055307029 -0.013548578 -376.19673 0 1650300 -376.19673 -376.19673 -4.6834507e-05 -3.5749301e-05 -6.9100319e-05 -3.5653901e-05 -376.19673 0 1650400 -376.19673 -376.19673 -2.7915008e-09 2.2643548e-08 -6.4616783e-08 3.3598733e-08 -376.19673 0 1650467 -376.19673 -376.19673 3.6395056e-10 1.0046981e-09 -3.2269807e-10 4.0985167e-10 -376.19673 0 Loop time of 0.821405 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.968919501 -376.196729188 -376.196729188 Force two-norm initial, final = 1.68132 2.26291e-12 Force max component initial, final = 0.604932 1.29954e-12 Final line search alpha, max atom move = 1 1.29954e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74299 | 0.74299 | 0.74299 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015263 | 0.015263 | 0.015263 | 0.0 | 1.86 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.11 Other | | 0.06212 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17638 ave 17638 max 17638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17638 Ave neighs/atom = 152.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650467 -376.25734 -376.25734 -104.38262 -1025.7108 -39.126812 751.68972 -376.25734 0 1650500 -376.41458 -376.41458 5.8626567 213.47993 -159.77908 -36.112877 -376.41458 0 1650600 -376.42937 -376.42937 48.588602 4.3763053 123.91257 17.476936 -376.42937 0 1650700 -376.43066 -376.43066 13.895922 -12.682702 42.13964 12.230827 -376.43066 0 1650800 -376.43069 -376.43069 0.40220468 1.2520707 -0.068048245 0.02259154 -376.43069 0 1650900 -376.43069 -376.43069 -0.31036837 -0.27623613 -0.3655016 -0.28936739 -376.43069 0 1651000 -376.43069 -376.43069 0.010905398 0.0057875638 0.05020389 -0.023275258 -376.43069 0 1651100 -376.43069 -376.43069 0.0015125304 0.003477128 -0.0019043192 0.0029647824 -376.43069 0 1651200 -376.43069 -376.43069 -4.3181339e-05 -3.8352461e-05 0.00087112299 -0.00096231454 -376.43069 0 1651300 -376.43069 -376.43069 2.1857147e-07 6.9063057e-07 -2.9982569e-07 2.6490952e-07 -376.43069 0 1651323 -376.43069 -376.43069 3.6421846e-08 2.493067e-08 5.0008042e-08 3.4326826e-08 -376.43069 0 Loop time of 1.02616 on 1 procs for 856 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 = -376.257338024 -376.430686676 -376.430686676 Force two-norm initial, final = 2.06527 9.68917e-11 Force max component initial, final = 1.32589 6.46594e-11 Final line search alpha, max atom move = 1 6.46594e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91995 | 0.91995 | 0.91995 | 0.0 | 89.65 Neigh | 0.016235 | 0.016235 | 0.016235 | 0.0 | 1.58 Comm | 0.019356 | 0.019356 | 0.019356 | 0.0 | 1.89 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.10 Other | | 0.06944 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17478 ave 17478 max 17478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17478 Ave neighs/atom = 150.672 Neighbor list builds = 17 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651323 -376.44067 -376.44067 -130.65811 -1264.8935 22.302493 850.61664 -376.44067 0 1651400 -376.54354 -376.54354 -72.115753 12.94563 -90.576622 -138.71627 -376.54354 0 1651500 -376.54393 -376.54393 -1.9228657 0.47448925 -2.4554748 -3.7876116 -376.54393 0 1651600 -376.54398 -376.54398 0.33894149 0.16846599 0.4590398 0.38931869 -376.54398 0 1651700 -376.54398 -376.54398 0.23769794 0.11379593 0.25082145 0.34847644 -376.54398 0 1651752 -376.54398 -376.54398 0.00036137298 -0.00016448429 0.00033311993 0.00091548329 -376.54398 0 Loop time of 0.497216 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.440670963 -376.543980845 -376.543980845 Force two-norm initial, final = 2.17898 3.03386e-06 Force max component initial, final = 1.63547 1.18039e-06 Final line search alpha, max atom move = 1 1.18039e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45034 | 0.45034 | 0.45034 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092516 | 0.0092516 | 0.0092516 | 0.0 | 1.86 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.11 Other | | 0.037 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17688 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 152.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651752 -376.49572 -376.49572 -220.97564 -1146.854 150.17472 333.75232 -376.49572 0 1651800 -376.56699 -376.56699 -1.284015 -122.11098 111.5801 6.6788343 -376.56699 0 1651900 -376.57088 -376.57088 54.559925 23.46989 118.25314 21.956741 -376.57088 0 1652000 -376.5719 -376.5719 -6.1500864 -33.721198 12.684172 2.5867669 -376.5719 0 1652100 -376.57195 -376.57195 -0.9427435 -0.32756542 -1.1529416 -1.3477235 -376.57195 0 1652200 -376.57195 -376.57195 -0.0074640288 0.088027338 -0.013821797 -0.096597627 -376.57195 0 1652300 -376.57195 -376.57195 0.0055372316 0.013471399 -0.0080701836 0.011210479 -376.57195 0 1652400 -376.57195 -376.57195 0.0021424469 0.0023466003 0.0051591886 -0.001078448 -376.57195 0 1652500 -376.57195 -376.57195 5.4412445e-06 -0.00010997262 0.00023179239 -0.00010549603 -376.57195 0 1652600 -376.57195 -376.57195 -2.4472767e-09 -1.5576326e-08 1.2355489e-09 6.9989468e-09 -376.57195 0 1652647 -376.57195 -376.57195 7.1310062e-09 1.9791687e-09 9.4666004e-09 9.9472495e-09 -376.57195 0 Loop time of 1.05097 on 1 procs for 895 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 = -376.49572464 -376.571954159 -376.571954159 Force two-norm initial, final = 1.74784 1.86725e-11 Force max component initial, final = 1.48243 1.28207e-11 Final line search alpha, max atom move = 1 1.28207e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95893 | 0.95893 | 0.95893 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019337 | 0.019337 | 0.019337 | 0.0 | 1.84 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.10 Other | | 0.07142 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652647 -376.59435 -376.59435 -403.25523 -918.70169 34.601219 -325.66521 -376.59435 0 1652700 -376.65783 -376.65783 -55.688421 19.354969 -53.60133 -132.8189 -376.65783 0 1652800 -376.65827 -376.65827 0.60455682 0.92814723 1.3295895 -0.44406633 -376.65827 0 1652900 -376.65827 -376.65827 -0.091079178 -0.3862392 -0.05796551 0.17096718 -376.65827 0 1653000 -376.65827 -376.65827 0.0071487067 0.045602711 0.00064542358 -0.024802015 -376.65827 0 1653100 -376.65827 -376.65827 8.324796e-06 4.8340961e-05 -4.6304843e-05 2.293827e-05 -376.65827 0 1653179 -376.65827 -376.65827 -4.8445993e-08 -2.8777498e-07 1.0567005e-07 3.6766956e-08 -376.65827 0 Loop time of 0.630241 on 1 procs for 532 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 = -376.594348862 -376.65826853 -376.65826853 Force two-norm initial, final = 1.51422 1.28993e-09 Force max component initial, final = 1.18453 4.5109e-10 Final line search alpha, max atom move = 1 4.5109e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56679 | 0.56679 | 0.56679 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012237 | 0.012237 | 0.012237 | 0.0 | 1.94 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.10 Other | | 0.0505 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653179 -376.78711 -376.78711 -572.70553 -327.75483 -158.56324 -1231.7985 -376.78711 0 1653200 -376.8456 -376.8456 169.63033 -148.46427 -199.25747 856.61275 -376.8456 0 1653300 -376.86737 -376.86737 -11.003547 -9.8945757 -11.636256 -11.479811 -376.86737 0 1653400 -376.86773 -376.86773 10.082786 13.204252 30.298781 -13.254676 -376.86773 0 1653500 -376.86776 -376.86776 1.1210294 2.0882942 0.67136336 0.60343075 -376.86776 0 1653600 -376.86776 -376.86776 -0.090052088 -0.11929375 -0.14119782 -0.0096646889 -376.86776 0 1653700 -376.86776 -376.86776 -0.0029334012 -0.0067701248 -0.0050019827 0.002971904 -376.86776 0 1653800 -376.86776 -376.86776 0.0070135572 0.0050888113 0.0070370622 0.0089147981 -376.86776 0 1653808 -376.86776 -376.86776 -0.0018612617 -0.0020534417 -0.002306981 -0.0012233624 -376.86776 0 Loop time of 0.730413 on 1 procs for 629 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 = -376.787112259 -376.867761328 -376.867761328 Force two-norm initial, final = 1.87426 4.78147e-06 Force max component initial, final = 1.5848 2.95747e-06 Final line search alpha, max atom move = 1 2.95747e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66407 | 0.66407 | 0.66407 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 1.93 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.10 Other | | 0.05132 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653808 -377.09931 -377.09931 -300.82552 1089.8963 -60.153164 -1932.2197 -377.09931 0 1653900 -377.17278 -377.17278 56.656436 -25.703137 104.79546 90.876982 -377.17278 0 1654000 -377.17338 -377.17338 4.8057232 12.060339 2.9499514 -0.59312075 -377.17338 0 1654100 -377.17351 -377.17351 2.3237127 1.0143237 3.8399863 2.1168283 -377.17351 0 1654200 -377.17351 -377.17351 0.1138672 0.060247344 0.16440696 0.1169473 -377.17351 0 1654300 -377.17351 -377.17351 7.1470564e-05 0.0001057749 1.0421706e-05 9.8215082e-05 -377.17351 0 1654400 -377.17351 -377.17351 2.2210245e-07 -5.2690092e-07 5.0113312e-08 1.1430949e-06 -377.17351 0 1654500 -377.17351 -377.17351 1.4857402e-08 4.2021949e-08 -2.3512331e-08 2.6062589e-08 -377.17351 0 1654539 -377.17351 -377.17351 -1.8123873e-09 5.1028332e-10 -2.1455101e-09 -3.8019351e-09 -377.17351 0 Loop time of 0.886672 on 1 procs for 731 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 = -377.09931267 -377.173512705 -377.173512705 Force two-norm initial, final = 2.99454 1.94889e-11 Force max component initial, final = 2.4788 5.35161e-12 Final line search alpha, max atom move = 1 5.35161e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79521 | 0.79521 | 0.79521 | 0.0 | 89.69 Neigh | 0.015698 | 0.015698 | 0.015698 | 0.0 | 1.77 Comm | 0.016572 | 0.016572 | 0.016572 | 0.0 | 1.87 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.10 Other | | 0.05821 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17682 ave 17682 max 17682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17682 Ave neighs/atom = 152.431 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654539 -377.32833 -377.32833 -320.35051 1894.2306 -23.690907 -2831.5912 -377.32833 0 1654600 -377.47504 -377.47504 55.634085 97.31878 54.416375 15.167101 -377.47504 0 1654700 -377.47774 -377.47774 -8.127996 14.757177 -36.774994 -2.3661715 -377.47774 0 1654800 -377.47806 -377.47806 8.2619047 -6.3045397 6.918936 24.171318 -377.47806 0 1654900 -377.4781 -377.4781 0.011883281 0.055040108 -0.08745309 0.068062826 -377.4781 0 1655000 -377.4781 -377.4781 0.00064182365 0.00063701222 0.00060080865 0.00068765009 -377.4781 0 1655067 -377.4781 -377.4781 0.00018877389 0.00011999213 0.00018765174 0.00025867781 -377.4781 0 Loop time of 0.658035 on 1 procs for 528 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.328332865 -377.47810469 -377.47810469 Force two-norm initial, final = 4.48669 4.38983e-07 Force max component initial, final = 3.6278 3.33397e-07 Final line search alpha, max atom move = 1 3.33397e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56389 | 0.56389 | 0.56389 | 0.0 | 85.69 Neigh | 0.036766 | 0.036766 | 0.036766 | 0.0 | 5.59 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 2.24 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.09 Other | | 0.04192 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17678 ave 17678 max 17678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17678 Ave neighs/atom = 152.397 Neighbor list builds = 68 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655067 -377.49591 -377.49591 141.56352 2724.2165 0.58456153 -2300.1105 -377.49591 0 1655100 -377.6908 -377.6908 355.77725 642.68869 -185.5539 610.19697 -377.6908 0 1655200 -377.70313 -377.70313 -24.997466 4.3802243 -37.860023 -41.512599 -377.70313 0 1655300 -377.70408 -377.70408 -2.7946513 0.54575673 -6.5899311 -2.3397797 -377.70408 0 1655400 -377.70411 -377.70411 -0.94514463 0.0070463235 -1.5831704 -1.2593098 -377.70411 0 1655500 -377.70411 -377.70411 0.014722628 -0.046681535 0.097712308 -0.0068628898 -377.70411 0 1655600 -377.70411 -377.70411 0.0068771327 -0.0091134495 0.022997491 0.0067473562 -377.70411 0 1655700 -377.70411 -377.70411 0.044465214 0.049562021 0.066336389 0.017497232 -377.70411 0 1655800 -377.70411 -377.70411 0.0021269626 0.0028294669 -0.0086668138 0.012218235 -377.70411 0 1655900 -377.70411 -377.70411 -2.4593282e-06 -1.9070961e-05 2.6590049e-06 9.0339718e-06 -377.70411 0 1656000 -377.70411 -377.70411 -9.7557328e-08 -5.7201887e-08 -1.8459008e-07 -5.0880013e-08 -377.70411 0 1656100 -377.70411 -377.70411 -1.963341e-09 -2.2306891e-09 -3.8326251e-10 -3.2760713e-09 -377.70411 0 1656172 -377.70411 -377.70411 9.1183826e-10 -1.8965193e-09 1.041353e-09 3.590681e-09 -377.70411 0 Loop time of 1.32752 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 = energy tolerance Energy initial, next-to-last, final = -377.49591356 -377.704106983 -377.704106983 Force two-norm initial, final = 4.71462 6.30494e-12 Force max component initial, final = 3.48458 4.60984e-12 Final line search alpha, max atom move = 1 4.60984e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2036 | 1.2036 | 1.2036 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028181 | 0.028181 | 0.028181 | 0.0 | 2.12 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.10 Other | | 0.09418 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 154.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656172 -377.57424 -377.57424 711.71102 2761.4659 401.19243 -1027.5253 -377.57424 0 1656200 -377.77419 -377.77419 -19.896941 -209.68795 243.3701 -93.372972 -377.77419 0 1656300 -377.78662 -377.78662 130.08807 240.67543 123.19139 26.397404 -377.78662 0 1656400 -377.78718 -377.78718 3.2069554 3.2307709 12.102113 -5.712018 -377.78718 0 1656500 -377.78725 -377.78725 -0.090832879 0.54705473 -0.79197378 -0.027579588 -377.78725 0 1656600 -377.78725 -377.78725 2.9935822 1.6781496 4.1659093 3.1366876 -377.78725 0 1656700 -377.78725 -377.78725 0.0094739307 -0.051197875 0.048800504 0.030819163 -377.78725 0 1656800 -377.78725 -377.78725 0.016123242 0.0059784381 0.017322377 0.025068911 -377.78725 0 1656814 -377.78725 -377.78725 0.0011013755 0.0056186977 -0.0027216153 0.00040704426 -377.78725 0 Loop time of 0.748661 on 1 procs for 642 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 = -377.574235027 -377.787249327 -377.787249327 Force two-norm initial, final = 4.02968 1.24336e-05 Force max component initial, final = 3.5335 7.17949e-06 Final line search alpha, max atom move = 1 7.17949e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68262 | 0.68262 | 0.68262 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013824 | 0.013824 | 0.013824 | 0.0 | 1.85 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.10 Other | | 0.05132 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17898 ave 17898 max 17898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17898 Ave neighs/atom = 154.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656814 -377.37591 -377.37591 1498.8683 2688.858 1062.2084 745.53862 -377.37591 0 1656900 -377.62365 -377.62365 13.857392 -2.4363422 21.020912 22.987605 -377.62365 0 1657000 -377.62416 -377.62416 3.5513858 10.2987 -7.8840386 8.2394962 -377.62416 0 1657100 -377.62421 -377.62421 -1.6940493 -1.0234781 -1.7250566 -2.3336132 -377.62421 0 1657200 -377.62421 -377.62421 -0.0037131416 -0.048042324 0.00088077552 0.036022124 -377.62421 0 1657300 -377.62421 -377.62421 -2.4246218e-05 -0.00027586579 8.7381498e-05 0.00011574564 -377.62421 0 1657400 -377.62421 -377.62421 -1.9680052e-07 -1.2635364e-07 -1.2087101e-06 7.4466222e-07 -377.62421 0 1657500 -377.62421 -377.62421 6.5474731e-09 2.5443636e-08 -1.1809543e-08 6.0083265e-09 -377.62421 0 1657543 -377.62421 -377.62421 7.9300569e-09 1.0049827e-08 1.5264465e-08 -1.5241215e-09 -377.62421 0 Loop time of 0.862631 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 = -377.375910359 -377.624207908 -377.624207908 Force two-norm initial, final = 4.12553 2.39271e-11 Force max component initial, final = 3.44637 1.96073e-11 Final line search alpha, max atom move = 1 1.96073e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78536 | 0.78536 | 0.78536 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 1.87 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.10 Other | | 0.06011 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17884 ave 17884 max 17884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17884 Ave neighs/atom = 154.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657543 -376.89057 -376.89057 1915.9525 1919.5705 1834.79 1993.4969 -376.89057 0 1657600 -377.18899 -377.18899 155.49362 257.4183 49.562945 159.49961 -377.18899 0 1657700 -377.2054 -377.2054 63.802289 29.417633 102.74159 59.247639 -377.2054 0 1657800 -377.20675 -377.20675 -5.2128059 -16.279603 14.655746 -14.014561 -377.20675 0 1657900 -377.20676 -377.20676 -0.35301892 2.3848906 -0.018288624 -3.4256587 -377.20676 0 1658000 -377.20677 -377.20677 -0.98111734 -0.5940948 -1.7044098 -0.64484746 -377.20677 0 1658100 -377.20677 -377.20677 -0.32736706 -0.44831778 -0.24897312 -0.28481026 -377.20677 0 1658200 -377.20677 -377.20677 -0.23019901 -0.39616527 -0.20222722 -0.092204542 -377.20677 0 1658300 -377.20677 -377.20677 -0.0042888813 0.19674716 -0.12486391 -0.084749897 -377.20677 0 1658400 -377.20677 -377.20677 0.0095424349 0.026941019 -0.0057700432 0.007456329 -377.20677 0 1658500 -377.20677 -377.20677 -0.0019099594 0.0067013257 -0.0090568145 -0.0033743893 -377.20677 0 1658600 -377.20677 -377.20677 0.03178225 0.027910633 0.037351775 0.030084342 -377.20677 0 1658700 -377.20677 -377.20677 -8.7614925e-07 -3.6277714e-06 6.4530234e-06 -5.4536997e-06 -377.20677 0 1658800 -377.20677 -377.20677 -2.9058135e-09 1.3378702e-08 -1.6733582e-08 -5.3625606e-09 -377.20677 0 1658848 -377.20677 -377.20677 -1.1674122e-08 -1.5835971e-08 -9.7558389e-09 -9.430555e-09 -377.20677 0 Loop time of 1.53621 on 1 procs for 1305 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 = -376.890570971 -377.206766512 -377.206766512 Force two-norm initial, final = 4.67326 2.71496e-11 Force max component initial, final = 2.56069 2.03216e-11 Final line search alpha, max atom move = 1 2.03216e-11 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4031 | 1.4031 | 1.4031 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028185 | 0.028185 | 0.028185 | 0.0 | 1.83 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0016501 | 0.0016501 | 0.0016501 | 0.0 | 0.11 Other | | 0.103 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17882 ave 17882 max 17882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17882 Ave neighs/atom = 154.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658848 -376.36778 -376.36778 2371.3934 1236.4873 1991.5522 3886.1407 -376.36778 0 1658900 -376.75007 -376.75007 169.3573 635.62907 -15.650045 -111.90711 -376.75007 0 1659000 -376.76995 -376.76995 86.11004 70.236627 -119.00684 307.10033 -376.76995 0 1659100 -376.7711 -376.7711 -11.503276 -22.034476 -13.21183 0.73647868 -376.7711 0 1659200 -376.77117 -376.77117 -0.039586999 1.4035321 -1.1879194 -0.3343737 -376.77117 0 1659300 -376.77117 -376.77117 -0.0042476516 0.0060535058 -0.0063727779 -0.012423683 -376.77117 0 1659400 -376.77117 -376.77117 -0.00045098625 -0.00034272879 -0.00050455814 -0.00050567181 -376.77117 0 1659455 -376.77117 -376.77117 5.963911e-06 6.5399228e-07 7.6997372e-06 9.5380035e-06 -376.77117 0 Loop time of 0.707292 on 1 procs for 607 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.367779364 -376.771171515 -376.771171515 Force two-norm initial, final = 6.27608 1.66438e-08 Force max component initial, final = 4.99115 1.22348e-08 Final line search alpha, max atom move = 1 1.22348e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6456 | 0.6456 | 0.6456 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012845 | 0.012845 | 0.012845 | 0.0 | 1.82 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.04 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.11 Other | | 0.04784 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17878 ave 17878 max 17878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17878 Ave neighs/atom = 154.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659455 -376.17082 -376.17082 2022.7966 281.42836 1561.5442 4225.4171 -376.17082 0 1659500 -376.52632 -376.52632 69.420031 57.552829 120.99325 29.714017 -376.52632 0 1659600 -376.53789 -376.53789 12.866956 18.03352 0.5823432 19.985006 -376.53789 0 1659700 -376.53888 -376.53888 4.487835 -0.099829807 10.732468 2.8308662 -376.53888 0 1659800 -376.53889 -376.53889 -0.8001358 -0.78423347 -1.0325819 -0.58359208 -376.53889 0 1659900 -376.53889 -376.53889 -0.0048551626 -0.006111174 -0.001201811 -0.0072525029 -376.53889 0 1659989 -376.53889 -376.53889 0.0011160169 0.0011553041 0.0011581674 0.0010345793 -376.53889 0 Loop time of 0.683435 on 1 procs for 534 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 = -376.17081914 -376.538892686 -376.538892686 Force two-norm initial, final = 6.24101 2.85312e-06 Force max component initial, final = 5.43688 1.4961e-06 Final line search alpha, max atom move = 1 1.4961e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58229 | 0.58229 | 0.58229 | 0.0 | 85.20 Neigh | 0.035375 | 0.035375 | 0.035375 | 0.0 | 5.18 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 2.02 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.09 Other | | 0.05125 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17502 ave 17502 max 17502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17502 Ave neighs/atom = 150.879 Neighbor list builds = 67 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659989 -376.20557 -376.20557 1185.751 -447.12011 448.75553 3555.6176 -376.20557 0 1660000 -376.38568 -376.38568 -1072.799 -272.56267 -1951.9441 -993.8903 -376.38568 0 1660100 -376.4416 -376.4416 -103.79551 -165.4954 -11.923492 -133.96763 -376.4416 0 1660200 -376.44477 -376.44477 18.861077 24.37204 -24.592851 56.804042 -376.44477 0 1660300 -376.44492 -376.44492 0.053024654 -0.84749205 2.3994327 -1.3928667 -376.44492 0 1660400 -376.44492 -376.44492 0.0153998 0.0085304618 -0.019820235 0.057489173 -376.44492 0 1660500 -376.44492 -376.44492 0.028369207 0.028522275 0.019603533 0.036981814 -376.44492 0 1660600 -376.44492 -376.44492 0.00043192811 0.0014309311 0.00012803107 -0.00026317785 -376.44492 0 1660700 -376.44492 -376.44492 0.00042552241 0.00017378165 0.00056146038 0.0005413252 -376.44492 0 1660727 -376.44492 -376.44492 -4.3645004e-06 -1.8654912e-05 5.4502946e-05 -4.8941536e-05 -376.44492 0 Loop time of 0.889296 on 1 procs for 738 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 = -376.205568561 -376.444920031 -376.444920031 Force two-norm initial, final = 5.02765 1.00703e-07 Force max component initial, final = 4.5873 7.05835e-08 Final line search alpha, max atom move = 1 7.05835e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77834 | 0.77834 | 0.77834 | 0.0 | 87.52 Neigh | 0.031141 | 0.031141 | 0.031141 | 0.0 | 3.50 Comm | 0.018017 | 0.018017 | 0.018017 | 0.0 | 2.03 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.10 Other | | 0.06071 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17786 ave 17786 max 17786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17786 Ave neighs/atom = 153.328 Neighbor list builds = 59 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660727 -376.26026 -376.26026 516.67761 -723.78639 -149.57106 2423.3903 -376.26026 0 1660800 -376.37612 -376.37612 -107.54675 -66.436014 -210.15976 -46.044461 -376.37612 0 1660900 -376.3787 -376.3787 -1.4085161 6.6041177 0.34949817 -11.179164 -376.3787 0 1661000 -376.37886 -376.37886 6.2644554 3.6314236 7.0796276 8.082315 -376.37886 0 1661100 -376.37887 -376.37887 0.097293136 0.17862147 -0.73945823 0.85271616 -376.37887 0 1661200 -376.37887 -376.37887 0.0035448527 0.0021513201 0.035752942 -0.027269704 -376.37887 0 1661266 -376.37887 -376.37887 0.0019392788 0.0032614482 -0.014199311 0.016755699 -376.37887 0 Loop time of 0.632072 on 1 procs for 539 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 = -376.260259645 -376.378870964 -376.378870964 Force two-norm initial, final = 3.55436 2.89142e-05 Force max component initial, final = 3.1346 2.16123e-05 Final line search alpha, max atom move = 1 2.16123e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57653 | 0.57653 | 0.57653 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011905 | 0.011905 | 0.011905 | 0.0 | 1.88 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.10 Other | | 0.0429 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17682 ave 17682 max 17682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17682 Ave neighs/atom = 152.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661266 -376.17467 -376.17467 -127.53027 -1154.2408 -523.32107 1294.9711 -376.17467 0 1661300 -376.24718 -376.24718 10.286158 91.153393 -122.17587 61.880953 -376.24718 0 1661400 -376.25253 -376.25253 3.8662226 -1.0450927 19.750125 -7.1063647 -376.25253 0 1661500 -376.25286 -376.25286 3.9544613 9.5623475 -0.30933868 2.6103751 -376.25286 0 1661600 -376.2529 -376.2529 0.19481026 0.38117474 0.94065927 -0.73740323 -376.2529 0 1661700 -376.2529 -376.2529 -0.0057373419 -0.034097529 0.029911669 -0.013026165 -376.2529 0 1661800 -376.2529 -376.2529 0.0020105628 0.0025781917 0.0031349835 0.00031851323 -376.2529 0 1661900 -376.2529 -376.2529 5.8435327e-07 -6.7457829e-07 -5.5178605e-06 7.9454986e-06 -376.2529 0 1662000 -376.2529 -376.2529 -2.2769161e-09 2.7825732e-07 -1.3015565e-07 -1.5493241e-07 -376.2529 0 1662100 -376.2529 -376.2529 -1.5688232e-08 -2.1888352e-08 -2.2678106e-08 -2.4982375e-09 -376.2529 0 1662165 -376.2529 -376.2529 3.4403592e-10 -4.0300206e-10 -6.8621328e-10 2.1213231e-09 -376.2529 0 Loop time of 1.0657 on 1 procs for 899 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 = -376.174666577 -376.252897121 -376.252897121 Force two-norm initial, final = 2.54909 3.95653e-12 Force max component initial, final = 1.67733 2.74542e-12 Final line search alpha, max atom move = 1 2.74542e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97163 | 0.97163 | 0.97163 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01979 | 0.01979 | 0.01979 | 0.0 | 1.86 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.10 Other | | 0.07303 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17602 ave 17602 max 17602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17602 Ave neighs/atom = 151.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662165 -376.01382 -376.01382 -146.85446 -884.88394 -264.04841 708.36895 -376.01382 0 1662200 -376.0667 -376.0667 -341.36845 -596.84139 -234.07794 -193.18601 -376.0667 0 1662300 -376.07592 -376.07592 -4.6969625 10.324343 22.583875 -46.999105 -376.07592 0 1662400 -376.07643 -376.07643 -12.572523 -10.63063 3.2078251 -30.294763 -376.07643 0 1662500 -376.07648 -376.07648 -2.6096961 -5.5385204 -1.5586446 -0.7319232 -376.07648 0 1662600 -376.07649 -376.07649 -0.024280527 -0.091792181 0.043002535 -0.024051937 -376.07649 0 1662700 -376.07649 -376.07649 -0.00052625574 -0.001418025 0.0024396308 -0.002600373 -376.07649 0 1662800 -376.07649 -376.07649 -2.0973454e-05 -1.6545753e-05 -3.0082325e-05 -1.6292284e-05 -376.07649 0 1662822 -376.07649 -376.07649 -2.6594559e-07 6.7071353e-06 -2.2070392e-06 -5.2979328e-06 -376.07649 0 Loop time of 0.755099 on 1 procs for 657 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 = -376.01382253 -376.076486515 -376.076486515 Force two-norm initial, final = 1.67475 1.44126e-08 Force max component initial, final = 1.14529 8.68682e-09 Final line search alpha, max atom move = 1 8.68682e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68867 | 0.68867 | 0.68867 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014405 | 0.014405 | 0.014405 | 0.0 | 1.91 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.11 Other | | 0.05106 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17610 ave 17610 max 17610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17610 Ave neighs/atom = 151.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662822 -376.15762 -376.15762 -307.76839 -157.19951 -176.25072 -589.85494 -376.15762 0 1662900 -376.16381 -376.16381 -7.228163 3.8195456 -32.521788 7.0177537 -376.16381 0 1663000 -376.16385 -376.16385 0.7432749 -1.8686615 -1.0686666 5.1671528 -376.16385 0 1663100 -376.16385 -376.16385 -0.094039659 -0.16418333 0.051958303 -0.16989395 -376.16385 0 1663200 -376.16385 -376.16385 0.0003265705 -0.0059226922 0.00066626116 0.0062361425 -376.16385 0 1663300 -376.16385 -376.16385 3.0008811e-05 -0.0012620084 0.00049924429 0.00085279055 -376.16385 0 1663400 -376.16385 -376.16385 2.3199022e-05 1.8774423e-05 2.8768224e-05 2.205442e-05 -376.16385 0 1663483 -376.16385 -376.16385 4.7062539e-09 -4.9411473e-08 1.4675885e-08 4.885435e-08 -376.16385 0 Loop time of 0.783547 on 1 procs for 661 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 = -376.157615608 -376.163850781 -376.163850781 Force two-norm initial, final = 0.875686 1.36393e-10 Force max component initial, final = 0.763474 6.39138e-11 Final line search alpha, max atom move = 1 6.39138e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71343 | 0.71343 | 0.71343 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014932 | 0.014932 | 0.014932 | 0.0 | 1.91 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.11 Other | | 0.05422 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663483 -375.91266 -375.91266 -183.18932 -230.33099 -10.14571 -309.09125 -375.91266 0 1663500 -375.97007 -375.97007 -52.345579 33.216824 -55.328034 -134.92553 -375.97007 0 1663600 -376.0362 -376.0362 -16.460632 -12.715987 -7.1203787 -29.545531 -376.0362 0 1663700 -376.03687 -376.03687 -2.4811132 -4.2018427 -3.521443 0.27994614 -376.03687 0 1663800 -376.03689 -376.03689 -5.4169631 3.4290491 -9.5714646 -10.108474 -376.03689 0 1663900 -376.03692 -376.03692 -0.12838461 0.043126201 0.28991143 -0.71819145 -376.03692 0 1664000 -376.03694 -376.03694 1.3097003 1.4564885 1.1976492 1.2749633 -376.03694 0 1664100 -376.03818 -376.03818 -182.52718 -28.549311 -149.19745 -369.83479 -376.03818 0 1664200 -376.0391 -376.0391 -20.7694 -14.217169 -33.619563 -14.471467 -376.0391 0 1664300 -376.03917 -376.03917 -0.52152683 0.57917683 -0.1127403 -2.031017 -376.03917 0 1664400 -376.03917 -376.03917 -0.0093985748 -0.000783887 0.0040100479 -0.031421885 -376.03917 0 1664498 -376.03917 -376.03917 -0.0055509502 -0.0079642357 -0.00068882261 -0.0079997921 -376.03917 0 Loop time of 1.21713 on 1 procs for 1015 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 = -375.912657222 -376.039171763 -376.039171763 Force two-norm initial, final = 0.826056 1.9772e-05 Force max component initial, final = 0.399771 1.03549e-05 Final line search alpha, max atom move = 1 1.03549e-05 Iterations, force evaluations = 1015 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0872 | 1.0872 | 1.0872 | 0.0 | 89.33 Neigh | 0.022847 | 0.022847 | 0.022847 | 0.0 | 1.88 Comm | 0.023737 | 0.023737 | 0.023737 | 0.0 | 1.95 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.10 Other | | 0.0819 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17814 ave 17814 max 17814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17814 Ave neighs/atom = 153.569 Neighbor list builds = 38 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664498 -376.05075 -376.05075 -167.58755 217.59883 155.06305 -875.42454 -376.05075 0 1664500 -376.05333 -376.05333 -377.06202 -457.61063 -750.10842 76.532987 -376.05333 0 1664600 -376.14462 -376.14462 -16.774838 -21.553302 7.3515531 -36.122763 -376.14462 0 1664700 -376.14493 -376.14493 1.8188553 3.3675352 -2.6808105 4.7698412 -376.14493 0 1664800 -376.14493 -376.14493 -1.0621276 -1.685375 0.0034364592 -1.5044443 -376.14493 0 1664900 -376.14493 -376.14493 0.056234982 0.14342284 0.061521626 -0.036239518 -376.14493 0 1665000 -376.14493 -376.14493 -4.5748509e-05 -1.9701324e-05 -2.6380195e-05 -9.1164009e-05 -376.14493 0 1665100 -376.14493 -376.14493 1.2916591e-06 1.6993511e-06 -1.3130291e-05 1.5305917e-05 -376.14493 0 1665200 -376.14493 -376.14493 7.0474982e-09 6.6001918e-09 -3.7010484e-08 5.1552787e-08 -376.14493 0 1665267 -376.14493 -376.14493 9.8414563e-09 1.01781e-08 1.5980443e-08 3.3658266e-09 -376.14493 0 Loop time of 0.901057 on 1 procs for 769 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 = -376.050746248 -376.144933974 -376.144933974 Force two-norm initial, final = 1.42972 2.60703e-11 Force max component initial, final = 1.13258 2.06421e-11 Final line search alpha, max atom move = 1 2.06421e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81957 | 0.81957 | 0.81957 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017136 | 0.017136 | 0.017136 | 0.0 | 1.90 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.10 Other | | 0.06331 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2668 ave 2668 max 2668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17712 ave 17712 max 17712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17712 Ave neighs/atom = 152.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665267 -376.23316 -376.23316 -86.929405 1096.4268 216.91885 -1574.1338 -376.23316 0 1665300 -376.31292 -376.31292 66.806617 12.530297 59.367406 128.52215 -376.31292 0 1665400 -376.31782 -376.31782 -7.535116 7.2564336 -5.3632666 -24.498515 -376.31782 0 1665500 -376.31804 -376.31804 -0.12448007 -3.2602714 0.14991386 2.7369173 -376.31804 0 1665600 -376.31806 -376.31806 -0.75117049 -0.81159725 -0.15625641 -1.2856578 -376.31806 0 1665700 -376.31806 -376.31806 -0.0060429376 0.026040549 -0.020865771 -0.023303591 -376.31806 0 1665722 -376.31806 -376.31806 0.041101829 0.021860435 0.058980407 0.042464647 -376.31806 0 Loop time of 0.533761 on 1 procs for 455 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 = -376.233157666 -376.318058549 -376.318058549 Force two-norm initial, final = 2.67958 9.87997e-05 Force max component initial, final = 2.03538 7.61254e-05 Final line search alpha, max atom move = 1 7.61254e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48556 | 0.48556 | 0.48556 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010319 | 0.010319 | 0.010319 | 0.0 | 1.93 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.11 Other | | 0.03721 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665722 -376.3365 -376.3365 10.693183 1408.2052 323.57944 -1699.7051 -376.3365 0 1665800 -376.45436 -376.45436 -26.581914 40.336086 -95.648983 -24.432846 -376.45436 0 1665900 -376.45778 -376.45778 4.670095 -1.9726276 50.148506 -34.165593 -376.45778 0 1666000 -376.45816 -376.45816 -29.725679 -36.981804 -34.489539 -17.705693 -376.45816 0 1666100 -376.46359 -376.46359 -0.6686479 -8.2269592 -4.2161751 10.437191 -376.46359 0 1666200 -376.46384 -376.46384 2.7333455 1.4924988 4.0483162 2.6592216 -376.46384 0 1666300 -376.46386 -376.46386 0.61353608 0.20967639 1.0019049 0.62902696 -376.46386 0 1666400 -376.46386 -376.46386 0.064308076 0.084011783 0.040413388 0.068499058 -376.46386 0 1666500 -376.46386 -376.46386 -1.1037747e-05 -0.00032839313 0.00033295634 -3.7676447e-05 -376.46386 0 1666597 -376.46386 -376.46386 8.0090673e-07 1.8662229e-05 1.2121604e-05 -2.8381114e-05 -376.46386 0 Loop time of 1.05585 on 1 procs for 875 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 = -376.336498889 -376.463859854 -376.463859854 Force two-norm initial, final = 3.11091 4.92577e-08 Force max component initial, final = 2.19534 3.67589e-08 Final line search alpha, max atom move = 1 3.67589e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93313 | 0.93313 | 0.93313 | 0.0 | 88.38 Neigh | 0.021698 | 0.021698 | 0.021698 | 0.0 | 2.06 Comm | 0.020795 | 0.020795 | 0.020795 | 0.0 | 1.97 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.09 Other | | 0.07907 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2690 ave 2690 max 2690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 153.121 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666597 -376.47198 -376.47198 -576.81062 416.24936 129.46572 -2276.1469 -376.47198 0 1666600 -376.4913 -376.4913 485.14959 -1291.1639 622.35412 2124.2585 -376.4913 0 1666700 -376.62831 -376.62831 103.3472 167.71537 26.826656 115.49958 -376.62831 0 1666800 -376.62931 -376.62931 -5.3711874 -4.2428464 -9.5226424 -2.3480734 -376.62931 0 1666900 -376.62935 -376.62935 -1.4698773 -1.2664628 -4.4212995 1.2781304 -376.62935 0 1667000 -376.62935 -376.62935 -0.075320477 -0.055849586 -0.097357058 -0.072754788 -376.62935 0 1667100 -376.62935 -376.62935 -0.00077891074 -0.00084685399 0.00098019512 -0.0024700734 -376.62935 0 1667200 -376.62935 -376.62935 -0.00037661673 -2.9822899e-06 -0.00020776789 -0.00091910001 -376.62935 0 1667300 -376.62935 -376.62935 -1.028448e-06 1.5734975e-06 -7.9733273e-06 3.3144857e-06 -376.62935 0 1667400 -376.62935 -376.62935 1.9882752e-08 -2.1178277e-08 1.7521907e-08 6.3304626e-08 -376.62935 0 1667476 -376.62935 -376.62935 -4.8092657e-09 -3.8404524e-09 -2.349418e-09 -8.2379268e-09 -376.62935 0 Loop time of 1.03428 on 1 procs for 879 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 = -376.471981914 -376.629353956 -376.629353956 Force two-norm initial, final = 3.28336 1.26689e-11 Force max component initial, final = 2.93262 1.06246e-11 Final line search alpha, max atom move = 1 1.06246e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94258 | 0.94258 | 0.94258 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019713 | 0.019713 | 0.019713 | 0.0 | 1.91 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.09 Other | | 0.07083 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667476 -376.59213 -376.59213 24.211752 857.17711 556.34764 -1340.8895 -376.59213 0 1667500 -376.78114 -376.78114 18.747857 -6.3815912 112.48487 -49.859705 -376.78114 0 1667600 -376.78702 -376.78702 -20.562241 -15.013266 -31.834657 -14.8388 -376.78702 0 1667700 -376.78706 -376.78706 -0.90695411 -0.12782865 -1.4982813 -1.0947523 -376.78706 0 1667800 -376.78707 -376.78707 -0.61497466 -1.7706653 0.06446272 -0.1387214 -376.78707 0 1667900 -376.78707 -376.78707 -0.001296824 0.0025322819 -0.017033115 0.010610361 -376.78707 0 1667962 -376.78707 -376.78707 -0.015905599 -0.0029242845 -0.0079930346 -0.036799478 -376.78707 0 Loop time of 0.568844 on 1 procs for 486 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 = -376.592127877 -376.787068644 -376.787068644 Force two-norm initial, final = 2.64997 4.88931e-05 Force max component initial, final = 1.72482 4.73636e-05 Final line search alpha, max atom move = 1 4.73636e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51839 | 0.51839 | 0.51839 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010697 | 0.010697 | 0.010697 | 0.0 | 1.88 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.10 Other | | 0.03908 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667962 -376.70749 -376.70749 666.4337 1200.1591 803.96383 -4.8218641 -376.70749 0 1668000 -376.92894 -376.92894 -222.20164 -362.41943 -252.35043 -51.835073 -376.92894 0 1668100 -376.93285 -376.93285 -30.345622 -5.1090625 -39.18957 -46.738234 -376.93285 0 1668200 -376.93351 -376.93351 -1.8716468 -4.3266621 0.61594142 -1.9042196 -376.93351 0 1668300 -376.93351 -376.93351 0.32866242 0.6781557 -0.066797468 0.37462904 -376.93351 0 1668400 -376.93352 -376.93352 -0.06774366 -0.6189847 -0.16852114 0.58427485 -376.93352 0 1668475 -376.93352 -376.93352 0.0018786557 0.0012835095 -0.00022229922 0.0045747569 -376.93352 0 Loop time of 0.603211 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.707491372 -376.933516768 -376.933516768 Force two-norm initial, final = 2.52308 1.18396e-05 Force max component initial, final = 1.54314 5.8794e-06 Final line search alpha, max atom move = 1 5.8794e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54857 | 0.54857 | 0.54857 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011596 | 0.011596 | 0.011596 | 0.0 | 1.92 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.11 Other | | 0.04227 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668475 -376.86411 -376.86411 54.255278 -488.6714 453.18311 198.25413 -376.86411 0 1668500 -377.0564 -377.0564 -39.509097 0.86976702 -152.30924 32.912186 -377.0564 0 1668600 -377.06003 -377.06003 -4.4382022 2.8982178 -13.786237 -2.4265872 -377.06003 0 1668700 -377.0601 -377.0601 -0.60420384 -0.943812 0.97248581 -1.8412853 -377.0601 0 1668800 -377.0601 -377.0601 -0.2157868 -0.24841075 -0.18018752 -0.21876213 -377.0601 0 1668900 -377.0601 -377.0601 -0.023524827 -0.055991498 0.017637089 -0.032220074 -377.0601 0 1668944 -377.0601 -377.0601 -0.002602207 -0.0042149763 -0.0028976744 -0.00069397032 -377.0601 0 Loop time of 0.54419 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.864112021 -377.060099649 -377.060099649 Force two-norm initial, final = 1.91215 6.72868e-06 Force max component initial, final = 0.658737 5.43084e-06 Final line search alpha, max atom move = 1 5.43084e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49395 | 0.49395 | 0.49395 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010629 | 0.010629 | 0.010629 | 0.0 | 1.95 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.10 Other | | 0.03895 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17770 ave 17770 max 17770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17770 Ave neighs/atom = 153.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668944 -376.92201 -376.92201 442.00397 -784.87469 418.33295 1692.5536 -376.92201 0 1669000 -377.1096 -377.1096 0.88385497 10.860594 -43.971281 35.762252 -377.1096 0 1669100 -377.11552 -377.11552 -40.168577 -34.134827 -32.229516 -54.141387 -377.11552 0 1669200 -377.11586 -377.11586 5.2290836 4.5706169 -1.6436811 12.760315 -377.11586 0 1669300 -377.11587 -377.11587 0.069915842 0.30604011 -0.44929139 0.35299881 -377.11587 0 1669400 -377.11587 -377.11587 -0.5335951 -0.48125497 -0.2129257 -0.90660463 -377.11587 0 1669476 -377.11587 -377.11587 -0.044744544 -0.039387872 -0.081049557 -0.013796203 -377.11587 0 Loop time of 0.64651 on 1 procs for 532 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 = -376.922008643 -377.115874276 -377.115874276 Force two-norm initial, final = 2.9303 0.000127089 Force max component initial, final = 2.17635 0.000104389 Final line search alpha, max atom move = 1 0.000104389 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55815 | 0.55815 | 0.55815 | 0.0 | 86.33 Neigh | 0.028359 | 0.028359 | 0.028359 | 0.0 | 4.39 Comm | 0.016217 | 0.016217 | 0.016217 | 0.0 | 2.51 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.09 Other | | 0.04307 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17866 ave 17866 max 17866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17866 Ave neighs/atom = 154.017 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669476 -376.94511 -376.94511 414.60132 -1030.0216 317.35485 1956.4707 -376.94511 0 1669500 -377.07969 -377.07969 -221.67709 -206.57736 -250.75398 -207.69992 -377.07969 0 1669600 -377.08998 -377.08998 -23.500877 1.5791053 -40.684057 -31.397679 -377.08998 0 1669700 -377.09014 -377.09014 -1.0814085 -0.79841622 -0.44899584 -1.9968136 -377.09014 0 1669800 -377.09014 -377.09014 1.2323521 0.3274584 2.1018149 1.267783 -377.09014 0 1669900 -377.09014 -377.09014 -0.18513339 -0.37062959 -0.20844251 0.023671933 -377.09014 0 1670000 -377.09014 -377.09014 0.00060229569 -0.00037161861 0.0012729263 0.00090557944 -377.09014 0 1670100 -377.09014 -377.09014 7.5492471e-06 5.2304899e-05 1.0123946e-05 -3.9781104e-05 -377.09014 0 1670129 -377.09014 -377.09014 -3.6189167e-07 -1.777562e-06 3.9265579e-07 2.9923116e-07 -377.09014 0 Loop time of 0.761523 on 1 procs for 653 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 = -376.945110289 -377.090142081 -377.090142081 Force two-norm initial, final = 3.19398 4.06202e-09 Force max component initial, final = 2.51749 2.29267e-09 Final line search alpha, max atom move = 1 2.29267e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69208 | 0.69208 | 0.69208 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015381 | 0.015381 | 0.015381 | 0.0 | 2.02 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.10 Other | | 0.05317 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17774 ave 17774 max 17774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17774 Ave neighs/atom = 153.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670129 -376.85471 -376.85471 322.71765 -915.02719 102.8074 1780.3727 -376.85471 0 1670200 -376.98259 -376.98259 259.76634 548.41002 268.94031 -38.051316 -376.98259 0 1670300 -376.98594 -376.98594 -59.053339 -78.998424 -36.514568 -61.647025 -376.98594 0 1670400 -376.98611 -376.98611 9.0504093 1.2408692 9.489904 16.420455 -376.98611 0 1670500 -376.98612 -376.98612 -0.1431999 -0.6677037 1.1130779 -0.87497388 -376.98612 0 1670600 -376.98612 -376.98612 0.0065335523 0.014470963 0.011181523 -0.0060518295 -376.98612 0 1670700 -376.98612 -376.98612 0.00011692451 -0.0003771157 8.5842505e-05 0.00064204673 -376.98612 0 1670800 -376.98612 -376.98612 1.7605543e-07 3.543936e-06 3.2214658e-07 -3.3379163e-06 -376.98612 0 1670900 -376.98612 -376.98612 4.4835015e-09 6.2922888e-09 -2.9273649e-09 1.008558e-08 -376.98612 0 1670926 -376.98612 -376.98612 -5.2717801e-09 -7.0659306e-09 -4.7227423e-09 -4.0266676e-09 -376.98612 0 Loop time of 0.954252 on 1 procs for 797 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 = -376.854712356 -376.986116945 -376.986116945 Force two-norm initial, final = 2.86079 1.6616e-11 Force max component initial, final = 2.28974 9.09923e-12 Final line search alpha, max atom move = 1 9.09923e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86904 | 0.86904 | 0.86904 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 1.88 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.10 Other | | 0.06614 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17776 ave 17776 max 17776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17776 Ave neighs/atom = 153.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670926 -376.7646 -376.7646 428.34349 -1012.975 225.24596 2072.7595 -376.7646 0 1671000 -376.87344 -376.87344 228.85062 68.65191 234.11352 383.78643 -376.87344 0 1671100 -376.89204 -376.89204 8.2850601 -7.3940674 28.663946 3.5853019 -376.89204 0 1671200 -376.89223 -376.89223 2.6729231 3.5894566 -11.529976 15.959289 -376.89223 0 1671300 -376.89224 -376.89224 0.36483013 0.93149246 0.078872565 0.084125367 -376.89224 0 1671400 -376.89224 -376.89224 0.19769395 0.29530666 0.22188163 0.075893572 -376.89224 0 1671500 -376.89224 -376.89224 0.0071414019 0.032267892 -0.057906028 0.047062342 -376.89224 0 1671570 -376.89224 -376.89224 0.061522645 0.028228368 0.09187574 0.064463826 -376.89224 0 Loop time of 0.751329 on 1 procs for 644 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 = -376.764596596 -376.892238441 -376.892238441 Force two-norm initial, final = 3.15547 0.000158959 Force max component initial, final = 2.66489 0.000118298 Final line search alpha, max atom move = 1 0.000118298 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6819 | 0.6819 | 0.6819 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014452 | 0.014452 | 0.014452 | 0.0 | 1.92 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.09 Other | | 0.05415 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671570 -376.7814 -376.7814 467.32064 -817.07699 371.84252 1847.1964 -376.7814 0 1671600 -376.84625 -376.84625 -186.7355 -261.83422 -103.32795 -195.04432 -376.84625 0 1671700 -376.87138 -376.87138 31.858397 26.483369 90.63348 -21.541659 -376.87138 0 1671800 -376.8717 -376.8717 -33.290205 7.3625726 -35.872388 -71.3608 -376.8717 0 1671900 -376.87175 -376.87175 -0.050867866 0.70190607 0.21797941 -1.0724891 -376.87175 0 1672000 -376.87175 -376.87175 -0.0031536488 -0.0054862648 0.0075450671 -0.011519749 -376.87175 0 1672100 -376.87175 -376.87175 0.00066731641 0.00075863063 0.00028927358 0.00095404503 -376.87175 0 1672200 -376.87175 -376.87175 -1.4847335e-05 -1.8304254e-06 -4.9085057e-05 6.373478e-06 -376.87175 0 1672240 -376.87175 -376.87175 6.2658808e-06 6.1421547e-06 7.9037273e-06 4.7517604e-06 -376.87175 0 Loop time of 0.811354 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 = -376.781397764 -376.871746194 -376.871746194 Force two-norm initial, final = 2.78677 1.46008e-08 Force max component initial, final = 2.37823 1.01819e-08 Final line search alpha, max atom move = 1 1.01819e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73981 | 0.73981 | 0.73981 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015271 | 0.015271 | 0.015271 | 0.0 | 1.88 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.10 Other | | 0.05536 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17756 ave 17756 max 17756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17756 Ave neighs/atom = 153.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672240 -376.86347 -376.86347 521.64883 -80.785163 21.66312 1624.0685 -376.86347 0 1672300 -376.91317 -376.91317 -17.505161 -17.013214 -31.203922 -4.2983453 -376.91317 0 1672400 -376.91459 -376.91459 13.402897 -5.2519221 25.386802 20.07381 -376.91459 0 1672500 -376.91463 -376.91463 0.28996872 -0.050172307 0.66698271 0.25309575 -376.91463 0 1672600 -376.91463 -376.91463 -0.02911519 -0.027169958 -0.053454924 -0.0067206872 -376.91463 0 1672700 -376.91463 -376.91463 0.0043718339 -0.00039042317 0.0078494636 0.0056564613 -376.91463 0 1672800 -376.91463 -376.91463 1.1964042e-05 1.2810843e-05 4.4422629e-06 1.863902e-05 -376.91463 0 1672900 -376.91463 -376.91463 1.9969915e-07 1.0192326e-06 -3.4744872e-07 -7.2686424e-08 -376.91463 0 1672947 -376.91463 -376.91463 2.9174777e-09 1.2800849e-08 1.8653741e-08 -2.2702157e-08 -376.91463 0 Loop time of 0.834058 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 = energy tolerance Energy initial, next-to-last, final = -376.863468521 -376.914628435 -376.914628435 Force two-norm initial, final = 2.22428 4.90662e-11 Force max component initial, final = 2.09237 2.92194e-11 Final line search alpha, max atom move = 1 2.92194e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75901 | 0.75901 | 0.75901 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 1.91 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.15 Other | | 0.05769 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672947 -376.98538 -376.98538 633.45726 586.53447 17.318903 1296.5184 -376.98538 0 1673000 -377.02606 -377.02606 -153.57976 -28.499072 -314.63104 -117.60917 -377.02606 0 1673100 -377.02765 -377.02765 -23.459361 -8.1601915 -60.33219 -1.8857021 -377.02765 0 1673200 -377.02791 -377.02791 2.6479521 2.1058659 2.2366625 3.6013278 -377.02791 0 1673300 -377.02793 -377.02793 2.2318238 -0.52841382 1.727313 5.4965721 -377.02793 0 1673400 -377.02793 -377.02793 0.29260553 0.5954439 -0.050639605 0.3330123 -377.02793 0 1673500 -377.02793 -377.02793 0.082263018 0.075099547 0.12988476 0.041804746 -377.02793 0 1673600 -377.02793 -377.02793 0.027490122 -0.0061299105 0.06126531 0.027334966 -377.02793 0 1673700 -377.02793 -377.02793 9.0670389e-06 7.8458979e-05 3.9337713e-05 -9.0595576e-05 -377.02793 0 1673723 -377.02793 -377.02793 3.9355163e-05 0.0010613641 -0.00029533559 -0.00064796302 -377.02793 0 Loop time of 0.926419 on 1 procs for 776 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 = -376.985381033 -377.027930495 -377.027930495 Force two-norm initial, final = 1.97193 1.66889e-06 Force max component initial, final = 1.67107 1.36913e-06 Final line search alpha, max atom move = 1 1.36913e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84244 | 0.84244 | 0.84244 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017937 | 0.017937 | 0.017937 | 0.0 | 1.94 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.10 Other | | 0.06498 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2704 ave 2704 max 2704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673723 -377.05932 -377.05932 716.5126 894.3717 75.582525 1179.5836 -377.05932 0 1673800 -377.10908 -377.10908 59.818435 40.360368 97.624732 41.470204 -377.10908 0 1673900 -377.10957 -377.10957 -6.2193514 -10.284382 -6.4953829 -1.8782895 -377.10957 0 1674000 -377.1096 -377.1096 0.4297219 -0.10473189 1.0701332 0.32376442 -377.1096 0 1674100 -377.1096 -377.1096 0.010465214 -0.12197091 0.0021419165 0.15122464 -377.1096 0 1674200 -377.1096 -377.1096 1.2731665e-05 -2.0440114e-05 0.00012836153 -6.9726423e-05 -377.1096 0 1674300 -377.1096 -377.1096 1.7851494e-06 4.5373275e-06 3.7780016e-07 4.4032048e-07 -377.1096 0 1674398 -377.1096 -377.1096 2.8411244e-09 -1.9909309e-09 2.4054265e-09 8.1088775e-09 -377.1096 0 Loop time of 0.778727 on 1 procs for 675 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 = -377.059321146 -377.109603255 -377.109603255 Force two-norm initial, final = 2.03801 1.61958e-11 Force max component initial, final = 1.52241 1.04807e-11 Final line search alpha, max atom move = 1 1.04807e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70755 | 0.70755 | 0.70755 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015156 | 0.015156 | 0.015156 | 0.0 | 1.95 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.11 Other | | 0.05507 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17636 Ave neighs/atom = 152.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674398 -377.0438 -377.0438 823.3753 1265.4561 103.38094 1101.2889 -377.0438 0 1674400 -377.04656 -377.04656 -79.734144 -136.95676 197.05957 -299.30524 -377.04656 0 1674500 -377.10512 -377.10512 6.4957376 0.72095155 16.250443 2.5158187 -377.10512 0 1674600 -377.10517 -377.10517 -2.8293057 -3.0882707 -2.719224 -2.6804224 -377.10517 0 1674700 -377.10517 -377.10517 1.3681572 1.5932587 -0.19107863 2.7022916 -377.10517 0 1674800 -377.10517 -377.10517 0.26477425 0.32140391 0.35248022 0.1204386 -377.10517 0 1674900 -377.10517 -377.10517 -0.00029233232 0.00050356435 -0.00090971587 -0.00047084544 -377.10517 0 1675000 -377.10517 -377.10517 -5.9628652e-05 -3.9957884e-05 -3.5475182e-05 -0.00010345289 -377.10517 0 1675024 -377.10517 -377.10517 9.3803065e-06 6.6075455e-06 1.3780856e-05 7.7525181e-06 -377.10517 0 Loop time of 0.741022 on 1 procs for 626 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 = -377.043802548 -377.105172652 -377.105172652 Force two-norm initial, final = 2.28158 2.49878e-08 Force max component initial, final = 1.63671 1.78657e-08 Final line search alpha, max atom move = 1 1.78657e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66782 | 0.66782 | 0.66782 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014138 | 0.014138 | 0.014138 | 0.0 | 1.91 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.10 Other | | 0.05821 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675024 -376.89638 -376.89638 587.86586 1167.3935 21.742087 574.46195 -376.89638 0 1675100 -377.00017 -377.00017 16.831301 7.6882683 41.343184 1.4624497 -377.00017 0 1675200 -377.00152 -377.00152 -1.5739395 -0.99875521 -3.845949 0.12288569 -377.00152 0 1675300 -377.00159 -377.00159 7.477583 8.0249257 10.318119 4.0897044 -377.00159 0 1675400 -377.00159 -377.00159 -0.15494383 0.19269129 -0.79792043 0.14039765 -377.00159 0 1675500 -377.00159 -377.00159 -0.0020451317 -0.0053807741 0.0079572398 -0.0087118608 -377.00159 0 1675600 -377.00159 -377.00159 -0.00010745747 -8.1483816e-05 -9.7285987e-05 -0.00014360261 -377.00159 0 1675700 -377.00159 -377.00159 -3.0244501e-06 -3.2024159e-06 -4.8799533e-06 -9.9098115e-07 -377.00159 0 1675800 -377.00159 -377.00159 4.2203146e-08 4.7505514e-08 4.4965059e-08 3.4138866e-08 -377.00159 0 1675867 -377.00159 -377.00159 -2.4435704e-08 -4.7826111e-08 3.8354598e-09 -2.931646e-08 -377.00159 0 Loop time of 0.983548 on 1 procs for 843 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 = -376.896378703 -377.001588487 -377.001588487 Force two-norm initial, final = 1.88905 7.3823e-11 Force max component initial, final = 1.51277 6.18882e-11 Final line search alpha, max atom move = 1 6.18882e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89024 | 0.89024 | 0.89024 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018956 | 0.018956 | 0.018956 | 0.0 | 1.93 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.10 Other | | 0.07316 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675867 -376.64725 -376.64725 444.44506 746.86438 68.891358 517.57945 -376.64725 0 1675900 -376.77016 -376.77016 -179.06236 -35.011124 -297.98012 -204.19583 -376.77016 0 1676000 -377.03833 -377.03833 148.9043 40.622532 -221.96446 628.05482 -377.03833 0 1676100 -377.14478 -377.14478 -23.123259 -111.83282 51.027823 -8.5647801 -377.14478 0 1676200 -377.15232 -377.15232 -69.932133 -151.94935 101.52965 -159.3767 -377.15232 0 1676300 -377.15492 -377.15492 -1.3223986 -0.29148973 -11.19926 7.5235536 -377.15492 0 1676400 -377.15498 -377.15498 1.3732231 1.979093 0.36442512 1.7761513 -377.15498 0 1676500 -377.15498 -377.15498 0.028815474 0.010319116 0.06393428 0.012193025 -377.15498 0 1676600 -377.15498 -377.15498 6.6917219e-05 -0.00012145022 -0.00017366283 0.0004958647 -377.15498 0 1676700 -377.15498 -377.15498 -8.8837807e-08 -7.2177863e-08 -1.0888775e-07 -8.5447804e-08 -377.15498 0 1676794 -377.15498 -377.15498 -4.5285784e-09 -9.72334e-09 -2.7944031e-09 -1.0679922e-09 -377.15498 0 Loop time of 1.15932 on 1 procs for 927 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 = -376.647246253 -377.154979544 -377.154979544 Force two-norm initial, final = 1.57221 1.3764e-11 Force max component initial, final = 0.968907 1.2578e-11 Final line search alpha, max atom move = 1 1.2578e-11 Iterations, force evaluations = 927 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 86.36 Neigh | 0.049667 | 0.049667 | 0.049667 | 0.0 | 4.28 Comm | 0.023943 | 0.023943 | 0.023943 | 0.0 | 2.07 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.09 Other | | 0.08325 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17636 Ave neighs/atom = 152.034 Neighbor list builds = 95 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676794 -376.78075 -376.78075 644.35403 510.39075 67.825984 1354.8453 -376.78075 0 1676800 -376.92571 -376.92571 117.40064 -91.250924 625.38652 -181.93366 -376.92571 0 1676900 -376.98514 -376.98514 24.863748 41.589357 43.645862 -10.643974 -376.98514 0 1677000 -376.98597 -376.98597 -4.0243089 5.0700586 -19.785422 2.6424364 -376.98597 0 1677100 -376.98609 -376.98609 -2.8657051 -3.2267809 -3.2811581 -2.0891764 -376.98609 0 1677200 -376.98609 -376.98609 -0.046930357 -0.34718618 -0.092541092 0.2989362 -376.98609 0 1677300 -376.98609 -376.98609 -0.045234373 -0.19386269 0.25036413 -0.19220456 -376.98609 0 1677400 -376.98609 -376.98609 -0.052789094 -0.035603528 0.063701582 -0.18646534 -376.98609 0 1677500 -376.98609 -376.98609 0.0034930903 0.0029855964 0.0032806514 0.004213023 -376.98609 0 1677600 -376.98609 -376.98609 -3.4869235e-05 -6.3625054e-05 9.4071444e-05 -0.0001350541 -376.98609 0 1677647 -376.98609 -376.98609 -5.613139e-07 -4.1957527e-06 6.3630924e-06 -3.8512814e-06 -376.98609 0 Loop time of 1.00627 on 1 procs for 853 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 = -376.780749394 -376.986094178 -376.986094178 Force two-norm initial, final = 2.31181 1.38127e-08 Force max component initial, final = 1.74841 8.21027e-09 Final line search alpha, max atom move = 1 8.21027e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91481 | 0.91481 | 0.91481 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019701 | 0.019701 | 0.019701 | 0.0 | 1.96 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.10 Other | | 0.07056 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2714 ave 2714 max 2714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677647 -376.4963 -376.4963 722.07657 -235.74617 276.74766 2125.2282 -376.4963 0 1677700 -376.71497 -376.71497 -87.75273 -124.88182 -75.892358 -62.484014 -376.71497 0 1677800 -376.71566 -376.71566 -6.2948785 14.195457 -17.045219 -16.034873 -376.71566 0 1677900 -376.71569 -376.71569 0.18706587 -1.8101611 1.3102028 1.0611559 -376.71569 0 1678000 -376.71569 -376.71569 0.20911111 -0.71947621 0.22240138 1.1244082 -376.71569 0 1678100 -376.71569 -376.71569 -0.0044163797 -0.036476239 0.0012235882 0.022003512 -376.71569 0 1678143 -376.71569 -376.71569 2.1680864e-05 0.00030245119 -2.15532e-05 -0.0002158554 -376.71569 0 Loop time of 0.578214 on 1 procs for 496 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 = -376.49629883 -376.715690911 -376.715690911 Force two-norm initial, final = 3.21505 1.58699e-06 Force max component initial, final = 2.7424 5.65609e-07 Final line search alpha, max atom move = 1 5.65609e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52538 | 0.52538 | 0.52538 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011354 | 0.011354 | 0.011354 | 0.0 | 1.96 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.10 Other | | 0.04079 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17702 ave 17702 max 17702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17702 Ave neighs/atom = 152.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678143 -376.15509 -376.15509 1275.9504 -236.50687 610.76549 3453.5926 -376.15509 0 1678200 -376.35418 -376.35418 -34.181493 -50.040056 -28.50099 -24.003432 -376.35418 0 1678300 -376.35545 -376.35545 27.164945 42.555829 35.134848 3.8041585 -376.35545 0 1678400 -376.35552 -376.35552 -0.46756527 -0.28363533 -0.6056945 -0.51336597 -376.35552 0 1678500 -376.35552 -376.35552 -0.0067699373 -0.010304736 0.053677009 -0.063682084 -376.35552 0 1678600 -376.35552 -376.35552 0.0034017248 0.0030933107 0.0043055162 0.0028063476 -376.35552 0 1678700 -376.35552 -376.35552 4.0404324e-06 -1.9973244e-06 -4.9096063e-05 6.3214684e-05 -376.35552 0 1678800 -376.35552 -376.35552 -1.1877217e-07 -5.2013916e-08 -5.3751036e-08 -2.5055154e-07 -376.35552 0 1678900 -376.35552 -376.35552 4.5219696e-08 6.2911279e-08 2.4724922e-08 4.8022886e-08 -376.35552 0 1678958 -376.35552 -376.35552 -3.8120904e-09 -2.508777e-09 -1.9492411e-09 -6.9782531e-09 -376.35552 0 Loop time of 0.95086 on 1 procs for 815 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 = -376.155086024 -376.355521167 -376.355521167 Force two-norm initial, final = 4.83906 1.01319e-11 Force max component initial, final = 4.46176 9.00513e-12 Final line search alpha, max atom move = 1 9.00513e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86259 | 0.86259 | 0.86259 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018525 | 0.018525 | 0.018525 | 0.0 | 1.95 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.10 Other | | 0.06861 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2700 ave 2700 max 2700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 152.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678958 -375.81183 -375.81183 1698.6478 379.91147 972.03022 3744.0017 -375.81183 0 1679000 -375.99611 -375.99611 548.39732 354.90804 606.26688 684.01705 -375.99611 0 1679100 -376.12578 -376.12578 -16.986449 1.2997257 -63.415775 11.156702 -376.12578 0 1679200 -376.12659 -376.12659 3.2728474 9.2793807 -14.172472 14.711634 -376.12659 0 1679300 -376.12662 -376.12662 0.57549642 -0.039571236 2.105118 -0.33905748 -376.12662 0 1679400 -376.12662 -376.12662 -0.089891836 -0.022161301 -0.087007097 -0.16050711 -376.12662 0 1679500 -376.12662 -376.12662 -0.005475242 -0.0061757248 -0.0079579303 -0.002292071 -376.12662 0 1679600 -376.12662 -376.12662 -0.00012215822 0.00022560382 0.00011829436 -0.00071037284 -376.12662 0 1679700 -376.12662 -376.12662 -8.2096684e-06 -7.9715551e-06 -9.5352764e-06 -7.1221737e-06 -376.12662 0 1679800 -376.12662 -376.12662 -4.357378e-09 -2.1109375e-09 -2.0201943e-09 -8.941002e-09 -376.12662 0 1679846 -376.12662 -376.12662 -3.440589e-09 -3.989056e-09 -3.2285147e-10 -6.0098596e-09 -376.12662 0 Loop time of 1.07495 on 1 procs for 888 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 = -375.811825658 -376.126616995 -376.126616995 Force two-norm initial, final = 5.28601 1.1813e-11 Force max component initial, final = 4.84761 7.79891e-12 Final line search alpha, max atom move = 1 7.79891e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95212 | 0.95212 | 0.95212 | 0.0 | 88.57 Neigh | 0.028011 | 0.028011 | 0.028011 | 0.0 | 2.61 Comm | 0.021538 | 0.021538 | 0.021538 | 0.0 | 2.00 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.11 Other | | 0.0719 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2694 ave 2694 max 2694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17382 ave 17382 max 17382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17382 Ave neighs/atom = 149.845 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679846 -375.85777 -375.85777 839.68783 -105.72972 527.52051 2097.2727 -375.85777 0 1679900 -375.97932 -375.97932 48.311767 9.4062156 123.46719 12.061901 -375.97932 0 1680000 -375.97989 -375.97989 -5.0771915 -5.9201119 -0.24845328 -9.0630093 -375.97989 0 1680100 -375.97995 -375.97995 1.6562759 1.0444396 5.0898249 -1.1654367 -375.97995 0 1680200 -375.97995 -375.97995 -0.76151559 -0.46755023 0.35905578 -2.1760523 -375.97995 0 1680300 -375.97995 -375.97995 -0.0052454338 0.0016994762 -0.040911105 0.023475327 -375.97995 0 1680366 -375.97995 -375.97995 -1.4609343e-05 3.3102084e-05 5.5450548e-05 -0.00013238066 -375.97995 0 Loop time of 0.620489 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.857770505 -375.979949148 -375.979949148 Force two-norm initial, final = 3.13979 3.34272e-07 Force max component initial, final = 2.72329 1.71885e-07 Final line search alpha, max atom move = 1 1.71885e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56496 | 0.56496 | 0.56496 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011593 | 0.011593 | 0.011593 | 0.0 | 1.87 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.10 Other | | 0.04324 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17526 ave 17526 max 17526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17526 Ave neighs/atom = 151.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680366 -375.77434 -375.77434 930.37658 482.40429 715.21784 1593.5076 -375.77434 0 1680400 -375.87177 -375.87177 125.5482 -1.1177117 -24.739282 402.5016 -375.87177 0 1680500 -375.87577 -375.87577 1.5853543 4.3636725 -5.360634 5.7530245 -375.87577 0 1680600 -375.87579 -375.87579 0.11324115 -0.02475912 -0.92253947 1.287022 -375.87579 0 1680700 -375.87579 -375.87579 -0.017339891 0.18399773 -0.38656428 0.15054687 -375.87579 0 1680800 -375.87579 -375.87579 -0.00017202393 -0.042200384 0.06991125 -0.028226938 -375.87579 0 1680900 -375.87579 -375.87579 -9.1822466e-05 -2.9635202e-05 -0.00017910624 -6.6725961e-05 -375.87579 0 1680917 -375.87579 -375.87579 6.3918839e-05 5.9864552e-05 8.8043873e-05 4.3848093e-05 -375.87579 0 Loop time of 0.644317 on 1 procs for 551 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.774341814 -375.875785552 -375.875785552 Force two-norm initial, final = 2.64549 1.90635e-07 Force max component initial, final = 2.07135 1.14619e-07 Final line search alpha, max atom move = 1 1.14619e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58126 | 0.58126 | 0.58126 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012672 | 0.012672 | 0.012672 | 0.0 | 1.97 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.11 Other | | 0.04957 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680917 -375.65503 -375.65503 1044.2311 1420.564 677.97956 1034.1499 -375.65503 0 1681000 -375.76975 -375.76975 -16.023009 10.022149 -16.666132 -41.425045 -375.76975 0 1681100 -375.76995 -375.76995 10.662918 8.1113473 14.403109 9.4742967 -375.76995 0 1681200 -375.76996 -375.76996 0.57267237 1.5643999 0.026143144 0.12747403 -375.76996 0 1681300 -375.76996 -375.76996 -0.14278722 -0.043375471 -0.76908609 0.3840999 -375.76996 0 1681400 -375.76996 -375.76996 0.023261709 0.09111333 0.1084583 -0.1297865 -375.76996 0 1681500 -375.76996 -375.76996 0.056597722 0.20405009 -0.13620437 0.10194745 -375.76996 0 1681600 -375.76996 -375.76996 0.016182619 0.037722073 -0.065010168 0.075835952 -375.76996 0 1681700 -375.76996 -375.76996 0.0018475107 0.0028578473 0.002778008 -9.3323124e-05 -375.76996 0 1681800 -375.76996 -375.76996 -1.8526517e-06 -1.4958288e-06 -3.1361184e-06 -9.2600779e-07 -375.76996 0 1681900 -375.76996 -375.76996 -2.3145077e-08 -1.4432121e-08 -3.2960388e-08 -2.2042721e-08 -375.76996 0 1681971 -375.76996 -375.76996 -3.5162109e-10 4.6179866e-10 -1.8314874e-09 3.1482547e-10 -375.76996 0 Loop time of 1.21344 on 1 procs for 1054 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 = -375.65503197 -375.769961685 -375.769961685 Force two-norm initial, final = 2.67414 3.90426e-12 Force max component initial, final = 1.84969 2.38864e-12 Final line search alpha, max atom move = 1 2.38864e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1003 | 1.1003 | 1.1003 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0238 | 0.0238 | 0.0238 | 0.0 | 1.96 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.11 Other | | 0.08784 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681971 -375.46476 -375.46476 898.69455 1980.2767 393.10637 322.70056 -375.46476 0 1682000 -375.59743 -375.59743 273.82119 246.3423 300.51468 274.6066 -375.59743 0 1682100 -375.60765 -375.60765 6.4308416 3.7074686 16.546047 -0.96099131 -375.60765 0 1682200 -375.60799 -375.60799 -1.9368379 0.51562002 -2.7881732 -3.5379607 -375.60799 0 1682300 -375.60799 -375.60799 -0.40493596 -0.29095216 -0.49378245 -0.43007328 -375.60799 0 1682400 -375.60799 -375.60799 -0.0040499549 -0.0010510991 -0.0099331088 -0.0011656568 -375.60799 0 1682409 -375.60799 -375.60799 -0.00050442892 0.001245582 -0.0046762387 0.0019173699 -375.60799 0 Loop time of 0.521969 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.464762625 -375.607992836 -375.607992836 Force two-norm initial, final = 2.84869 1.05854e-05 Force max component initial, final = 2.58246 6.10335e-06 Final line search alpha, max atom move = 1 6.10335e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47407 | 0.47407 | 0.47407 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010289 | 0.010289 | 0.010289 | 0.0 | 1.97 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.10 Other | | 0.03697 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17548 ave 17548 max 17548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17548 Ave neighs/atom = 151.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682409 -375.24226 -375.24226 857.45203 2065.477 271.2714 235.60767 -375.24226 0 1682500 -375.45401 -375.45401 13.876545 -10.566506 58.2897 -6.0935587 -375.45401 0 1682600 -375.45622 -375.45622 -7.5529692 -12.958037 -1.0607113 -8.6401597 -375.45622 0 1682700 -375.45628 -375.45628 -1.0475804 -2.1081475 -0.01260232 -1.0219914 -375.45628 0 1682800 -375.45629 -375.45629 0.11688646 0.59810041 -0.31492269 0.067481649 -375.45629 0 1682900 -375.45629 -375.45629 -6.7382453e-05 -0.00037970652 0.00019741355 -1.9854391e-05 -375.45629 0 1682998 -375.45629 -375.45629 -5.520497e-06 -4.979705e-05 1.6761719e-05 1.647384e-05 -375.45629 0 Loop time of 0.702695 on 1 procs for 589 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 = -375.242264895 -375.456285018 -375.456285018 Force two-norm initial, final = 3.01054 7.26876e-08 Force max component initial, final = 2.69577 6.48726e-08 Final line search alpha, max atom move = 1 6.48726e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63806 | 0.63806 | 0.63806 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013572 | 0.013572 | 0.013572 | 0.0 | 1.93 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.10 Other | | 0.05022 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17586 ave 17586 max 17586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17586 Ave neighs/atom = 151.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682998 -375.14409 -375.14409 522.2988 1324.2976 -11.565075 254.16392 -375.14409 0 1683000 -375.15473 -375.15473 -6.2254663 -1226.9612 1142.039 66.245793 -375.15473 0 1683100 -375.37159 -375.37159 -82.288429 -106.70673 -90.659501 -49.499053 -375.37159 0 1683200 -375.37235 -375.37235 9.1282928 7.626583 11.472668 8.2856274 -375.37235 0 1683300 -375.37242 -375.37242 -5.9592444 -7.1062405 -2.9984973 -7.7729953 -375.37242 0 1683400 -375.37242 -375.37242 0.099044308 0.084965606 0.16644306 0.045724259 -375.37242 0 1683444 -375.37242 -375.37242 1.7561325e-05 -0.0017010105 0.00048596464 0.0012677298 -375.37242 0 Loop time of 0.519196 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.144092328 -375.37242391 -375.37242391 Force two-norm initial, final = 2.37039 3.78226e-06 Force max component initial, final = 1.72871 2.22254e-06 Final line search alpha, max atom move = 1 2.22254e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47271 | 0.47271 | 0.47271 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098386 | 0.0098386 | 0.0098386 | 0.0 | 1.89 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.10 Other | | 0.03603 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17564 ave 17564 max 17564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17564 Ave neighs/atom = 151.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683444 -375.10711 -375.10711 -147.57481 -231.41999 -204.37657 -6.9278701 -375.10711 0 1683500 -375.30048 -375.30048 -339.83591 -278.96995 -209.40325 -531.13453 -375.30048 0 1683600 -375.30568 -375.30568 22.324896 -4.2264735 60.43807 10.763093 -375.30568 0 1683700 -375.30593 -375.30593 -2.0947694 -5.0484704 -0.41261675 -0.82322095 -375.30593 0 1683800 -375.30597 -375.30597 -0.13779619 0.51301621 -0.60672416 -0.31968062 -375.30597 0 1683900 -375.30597 -375.30597 -0.20664691 -0.073983858 -0.21074875 -0.3352081 -375.30597 0 1684000 -375.30597 -375.30597 -0.43421451 -0.80797325 -0.29495033 -0.19971996 -375.30597 0 1684100 -375.30597 -375.30597 -0.19825411 -0.078543832 -0.22862135 -0.28759714 -375.30597 0 1684200 -375.30597 -375.30597 -0.037003823 0.023748609 -0.058820022 -0.075940054 -375.30597 0 1684300 -375.30597 -375.30597 1.3936826e-05 9.3640219e-05 -7.0594381e-05 1.876464e-05 -375.30597 0 1684400 -375.30597 -375.30597 -4.3183738e-07 -1.0562941e-05 5.1132093e-06 4.1542197e-06 -375.30597 0 1684476 -375.30597 -375.30597 1.8919689e-10 2.3531354e-09 -2.5182303e-08 2.3396758e-08 -375.30597 0 Loop time of 1.20874 on 1 procs for 1032 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 = -375.10710586 -375.305968894 -375.305968894 Force two-norm initial, final = 1.77018 8.73431e-11 Force max component initial, final = 1.10451 3.28561e-11 Final line search alpha, max atom move = 1 3.28561e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0908 | 1.0908 | 1.0908 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023616 | 0.023616 | 0.023616 | 0.0 | 1.95 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.11 Other | | 0.09281 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2686 ave 2686 max 2686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17500 ave 17500 max 17500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17500 Ave neighs/atom = 150.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684476 -375.11629 -375.11629 -92.947295 -87.732919 -103.3004 -87.808562 -375.11629 0 1684500 -375.2708 -375.2708 128.97817 -184.70235 202.50561 369.13126 -375.2708 0 1684600 -375.2797 -375.2797 90.279059 137.45747 61.424706 71.954997 -375.2797 0 1684700 -375.28062 -375.28062 15.926229 22.011915 9.4254448 16.341326 -375.28062 0 1684800 -375.28065 -375.28065 -1.3886312 2.9734642 -5.2596559 -1.879702 -375.28065 0 1684900 -375.28065 -375.28065 -0.046571871 0.029015823 -0.037433669 -0.13129777 -375.28065 0 1685000 -375.28065 -375.28065 0.0017232917 0.014049117 -0.019818594 0.010939353 -375.28065 0 1685038 -375.28065 -375.28065 0.0015360827 0.00026315922 0.0066993125 -0.0023542236 -375.28065 0 Loop time of 0.663757 on 1 procs for 562 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 = -375.116289717 -375.280648405 -375.280648405 Force two-norm initial, final = 1.75149 1.08166e-05 Force max component initial, final = 1.11671 8.74513e-06 Final line search alpha, max atom move = 1 8.74513e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5956 | 0.5956 | 0.5956 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 3.22 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.10 Other | | 0.04596 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17490 ave 17490 max 17490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17490 Ave neighs/atom = 150.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685038 -375.08652 -375.08652 220.83151 246.58008 -313.59876 729.51322 -375.08652 0 1685100 -375.23068 -375.23068 -66.48876 9.5253544 -82.430317 -126.56132 -375.23068 0 1685200 -375.23179 -375.23179 18.315529 33.805573 17.428743 3.7122724 -375.23179 0 1685300 -375.23194 -375.23194 -0.3717373 -5.5914362 -1.293208 5.7694322 -375.23194 0 1685400 -375.23195 -375.23195 -0.030755048 -0.1907138 0.17889329 -0.080444634 -375.23195 0 1685500 -375.23195 -375.23195 0.0058531329 0.0061806435 0.0048943483 0.0064844068 -375.23195 0 1685505 -375.23195 -375.23195 -0.002337575 0.0033402226 -0.0029680198 -0.0073849278 -375.23195 0 Loop time of 0.548453 on 1 procs for 467 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 = -375.08651955 -375.2319489 -375.2319489 Force two-norm initial, final = 1.93559 1.17114e-05 Force max component initial, final = 0.95304 9.62678e-06 Final line search alpha, max atom move = 1 9.62678e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49781 | 0.49781 | 0.49781 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01076 | 0.01076 | 0.01076 | 0.0 | 1.96 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.10 Other | | 0.03924 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17496 ave 17496 max 17496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17496 Ave neighs/atom = 150.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685505 -375.01447 -375.01447 329.59999 413.92506 -410.08552 984.96041 -375.01447 0 1685600 -375.1703 -375.1703 0.86392324 1.8496371 7.4868 -6.7446674 -375.1703 0 1685700 -375.17124 -375.17124 -10.595892 1.3134172 -104.24924 71.148149 -375.17124 0 1685800 -375.17144 -375.17144 -1.0450913 -0.49304442 -0.37455468 -2.2676749 -375.17144 0 1685900 -375.17145 -375.17145 0.67027367 1.4969538 -0.39261638 0.90648355 -375.17145 0 1686000 -375.17145 -375.17145 0.38755432 0.50779267 0.62423596 0.030634334 -375.17145 0 1686100 -375.17145 -375.17145 0.7164786 0.93898213 0.65002761 0.56042607 -375.17145 0 1686200 -375.17145 -375.17145 0.39107606 0.19668067 0.55627535 0.42027217 -375.17145 0 1686300 -375.17145 -375.17145 0.24057429 -0.25098625 0.13536172 0.83734741 -375.17145 0 1686400 -375.17145 -375.17145 0.038856583 0.013437116 0.066777584 0.036355051 -375.17145 0 1686500 -375.17145 -375.17145 0.0019153582 0.0051653537 0.0082153572 -0.0076346363 -375.17145 0 1686600 -375.17145 -375.17145 0.0018502335 0.0022429801 0.0018623794 0.0014453409 -375.17145 0 1686700 -375.17145 -375.17145 -3.2948244e-07 -2.9351667e-07 -3.5528239e-07 -3.3964828e-07 -375.17145 0 1686718 -375.17145 -375.17145 -7.0343967e-08 -2.8339837e-07 4.3224555e-07 -3.5987909e-07 -375.17145 0 Loop time of 1.43687 on 1 procs for 1213 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 = -375.014465529 -375.171453869 -375.171453869 Force two-norm initial, final = 2.16428 1.53914e-09 Force max component initial, final = 1.28844 5.65864e-10 Final line search alpha, max atom move = 1 5.65864e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2944 | 1.2944 | 1.2944 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028073 | 0.028073 | 0.028073 | 0.0 | 1.95 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0015099 | 0.0015099 | 0.0015099 | 0.0 | 0.11 Other | | 0.1126 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2694 ave 2694 max 2694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17482 ave 17482 max 17482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17482 Ave neighs/atom = 150.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686718 -374.97485 -374.97485 75.468641 18.980694 -527.44975 734.87498 -374.97485 0 1686800 -375.15411 -375.15411 -329.48314 -477.31739 -70.123112 -441.00892 -375.15411 0 1686900 -375.52523 -375.52523 -763.69775 -808.35572 -1002.208 -480.52953 -375.52523 0 1687000 -375.58501 -375.58501 15.372507 -12.841214 22.269279 36.689456 -375.58501 0 1687100 -375.58584 -375.58584 1.1021043 -0.16783901 -4.5811864 8.0553383 -375.58584 0 1687200 -375.58602 -375.58602 -5.3621621 -4.0228479 -5.6789154 -6.384723 -375.58602 0 1687300 -375.58603 -375.58603 0.085504156 0.37411897 -0.3396396 0.2220331 -375.58603 0 1687400 -375.58603 -375.58603 -0.10279887 -0.06074551 0.33790324 -0.58555434 -375.58603 0 1687500 -375.58603 -375.58603 -3.1791659e-05 6.1974246e-05 -7.7082039e-05 -8.0267186e-05 -375.58603 0 1687600 -375.58603 -375.58603 -1.1793921e-06 -1.0918736e-06 -1.1992265e-06 -1.2470762e-06 -375.58603 0 1687700 -375.58603 -375.58603 -5.7910031e-09 5.0986023e-09 -2.9757359e-09 -1.9495876e-08 -375.58603 0 1687792 -375.58603 -375.58603 5.2337117e-10 -2.7097199e-09 -2.5720153e-12 4.2824054e-09 -375.58603 0 Loop time of 1.32414 on 1 procs for 1074 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 = -374.974849685 -375.586030884 -375.586030884 Force two-norm initial, final = 1.81089 7.14293e-12 Force max component initial, final = 0.962226 5.64173e-12 Final line search alpha, max atom move = 1 5.64173e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1424 | 1.1424 | 1.1424 | 0.0 | 86.28 Neigh | 0.049306 | 0.049306 | 0.049306 | 0.0 | 3.72 Comm | 0.026748 | 0.026748 | 0.026748 | 0.0 | 2.02 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.10 Other | | 0.1041 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2687 ave 2687 max 2687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17774 ave 17774 max 17774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17774 Ave neighs/atom = 153.224 Neighbor list builds = 92 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687792 -375.6383 -375.6383 118.99857 745.82927 -315.34222 -73.491328 -375.6383 0 1687800 -375.77557 -375.77557 131.9633 -979.54585 657.69147 717.74429 -375.77557 0 1687900 -375.83952 -375.83952 53.550398 96.547621 117.36869 -53.265121 -375.83952 0 1688000 -375.84083 -375.84083 0.55420043 -2.1514509 4.4470088 -0.63295666 -375.84083 0 1688100 -375.84104 -375.84104 -0.02631386 0.21232707 -0.16759132 -0.12367733 -375.84104 0 1688163 -375.84104 -375.84104 -0.043738396 -0.036775481 -0.074540932 -0.019898775 -375.84104 0 Loop time of 0.435463 on 1 procs for 371 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 = -375.638297059 -375.841036879 -375.841036879 Force two-norm initial, final = 1.91661 0.000140398 Force max component initial, final = 0.965823 9.65151e-05 Final line search alpha, max atom move = 1 9.65151e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39641 | 0.39641 | 0.39641 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082583 | 0.0082583 | 0.0082583 | 0.0 | 1.90 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.10 Other | | 0.03028 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688163 -375.88062 -375.88062 210.90266 406.43135 -192.06462 418.34124 -375.88062 0 1688200 -376.09604 -376.09604 -415.08428 -888.63772 -884.78487 528.16975 -376.09604 0 1688300 -376.11069 -376.11069 3.1996224 -11.091142 13.129453 7.5605562 -376.11069 0 1688400 -376.11202 -376.11202 24.541952 42.529262 29.811397 1.2851967 -376.11202 0 1688500 -376.11208 -376.11208 3.2736574 4.4687297 4.5199931 0.83224933 -376.11208 0 1688600 -376.11208 -376.11208 -0.050459396 -0.072077013 -0.22748044 0.14817926 -376.11208 0 1688700 -376.11208 -376.11208 -0.55545893 -0.55604341 -0.6862835 -0.42404988 -376.11208 0 1688800 -376.11208 -376.11208 -0.113262 -0.30410228 -0.058789725 0.023106019 -376.11208 0 1688900 -376.11208 -376.11208 0.54257828 0.7293359 0.36833768 0.53006128 -376.11208 0 1689000 -376.11208 -376.11208 -0.0029234501 -0.0035169953 -0.0008267326 -0.0044266222 -376.11208 0 1689048 -376.11208 -376.11208 -7.399211e-05 -0.00051108492 0.00073061478 -0.00044150619 -376.11208 0 Loop time of 1.05752 on 1 procs for 885 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 = -375.880615279 -376.11207944 -376.11207944 Force two-norm initial, final = 1.80071 1.36102e-06 Force max component initial, final = 0.541122 9.45659e-07 Final line search alpha, max atom move = 1 9.45659e-07 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96362 | 0.96362 | 0.96362 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019978 | 0.019978 | 0.019978 | 0.0 | 1.89 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.10 Other | | 0.07267 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17626 Ave neighs/atom = 151.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689048 -376.1984 -376.1984 -67.497888 -687.07493 -106.43028 591.01154 -376.1984 0 1689100 -376.36563 -376.36563 -117.15798 -205.77289 42.794409 -188.49544 -376.36563 0 1689200 -376.37021 -376.37021 5.5907343 59.716606 -26.651153 -16.29325 -376.37021 0 1689300 -376.3709 -376.3709 11.520923 30.062445 -3.516492 8.0168144 -376.3709 0 1689400 -376.37095 -376.37095 -0.49509738 -0.2636928 0.3766358 -1.5982351 -376.37095 0 1689500 -376.37095 -376.37095 -0.18175918 -0.1279453 -0.089661561 -0.32767067 -376.37095 0 1689600 -376.37095 -376.37095 -0.077057736 -0.076312592 -0.14225241 -0.01260821 -376.37095 0 1689700 -376.37095 -376.37095 -0.033563733 -0.038496147 -0.026271097 -0.035923955 -376.37095 0 1689800 -376.37095 -376.37095 -0.00025880132 -0.0002133585 -0.00031233382 -0.00025071164 -376.37095 0 1689900 -376.37095 -376.37095 1.5951667e-08 -2.8359841e-07 6.9787264e-08 2.6166614e-07 -376.37095 0 1690000 -376.37095 -376.37095 4.968377e-09 4.3719899e-09 8.0165987e-10 9.7314813e-09 -376.37095 0 1690016 -376.37095 -376.37095 3.5247849e-09 4.9426388e-09 1.2805044e-09 4.3512115e-09 -376.37095 0 Loop time of 1.15255 on 1 procs for 968 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 = -376.198397892 -376.370947124 -376.370947124 Force two-norm initial, final = 1.77731 9.72164e-12 Force max component initial, final = 0.888297 6.39771e-12 Final line search alpha, max atom move = 1 6.39771e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02212 | 0.02212 | 0.02212 | 0.0 | 1.92 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.11 Other | | 0.0794 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17666 ave 17666 max 17666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17666 Ave neighs/atom = 152.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690016 -376.40929 -376.40929 -143.70956 -1294.83 4.7036707 858.99765 -376.40929 0 1690100 -376.53174 -376.53174 -13.981928 -34.992195 -6.5578045 -0.39578588 -376.53174 0 1690200 -376.53313 -376.53313 8.3533533 27.8143 6.4725577 -9.2267976 -376.53313 0 1690300 -376.53321 -376.53321 1.2418797 4.6070453 1.589361 -2.4707672 -376.53321 0 1690400 -376.53321 -376.53321 -0.39191407 -0.32130145 -0.55571165 -0.29872911 -376.53321 0 1690500 -376.53321 -376.53321 0.00028861382 -0.0016023154 -0.0011715555 0.0036397123 -376.53321 0 1690547 -376.53321 -376.53321 -0.0016208223 -9.2691605e-05 0.002958705 -0.0077284803 -376.53321 0 Loop time of 0.617643 on 1 procs for 531 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 = -376.409289146 -376.533211425 -376.533211425 Force two-norm initial, final = 2.25361 1.07522e-05 Force max component initial, final = 1.67383 9.96483e-06 Final line search alpha, max atom move = 1 9.96483e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56212 | 0.56212 | 0.56212 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011861 | 0.011861 | 0.011861 | 0.0 | 1.92 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.11 Other | | 0.0429 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17688 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 152.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690547 -376.49526 -376.49526 -271.4521 -1244.2462 -26.824314 456.71426 -376.49526 0 1690600 -376.57299 -376.57299 120.72969 6.0745823 303.09946 53.015037 -376.57299 0 1690700 -376.57555 -376.57555 -49.052443 -35.00798 -34.76546 -77.38389 -376.57555 0 1690800 -376.57589 -376.57589 0.35114912 2.7786636 -3.2774214 1.5522051 -376.57589 0 1690900 -376.57592 -376.57592 -0.17646616 0.59097173 -0.3800724 -0.74029781 -376.57592 0 1691000 -376.57592 -376.57592 0.2792312 0.21291585 0.3772251 0.24755265 -376.57592 0 1691100 -376.57592 -376.57592 0.048334155 -0.048812138 0.23981629 -0.046001684 -376.57592 0 1691200 -376.57592 -376.57592 0.054635743 0.049934049 0.087255584 0.026717595 -376.57592 0 1691300 -376.57592 -376.57592 0.010875586 0.0110185 0.012109371 0.0094988878 -376.57592 0 1691400 -376.57592 -376.57592 -5.7091461e-06 -3.6132888e-05 8.9117274e-05 -7.0111824e-05 -376.57592 0 1691500 -376.57592 -376.57592 -1.0976713e-06 -1.0767211e-06 -1.3773838e-06 -8.3890907e-07 -376.57592 0 1691600 -376.57592 -376.57592 1.4725156e-08 1.987075e-08 1.1954268e-08 1.235045e-08 -376.57592 0 1691625 -376.57592 -376.57592 6.7939109e-09 1.0644483e-08 4.5362353e-09 5.2010139e-09 -376.57592 0 Loop time of 1.28661 on 1 procs for 1078 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 = -376.495264099 -376.575919038 -376.575919038 Force two-norm initial, final = 1.88863 2.75114e-11 Force max component initial, final = 1.60872 1.3779e-11 Final line search alpha, max atom move = 1 1.3779e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.17 | 1.17 | 1.17 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023998 | 0.023998 | 0.023998 | 0.0 | 1.87 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.10 Other | | 0.09098 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691625 -376.56446 -376.56446 -388.3749 -1120.4408 195.67002 -240.3539 -376.56446 0 1691700 -376.63909 -376.63909 -16.084891 6.0666089 -24.217479 -30.103804 -376.63909 0 1691800 -376.63925 -376.63925 3.4963687 7.1366572 -1.0504764 4.4029253 -376.63925 0 1691900 -376.63926 -376.63926 0.89853384 1.3896767 0.51344447 0.79248029 -376.63926 0 1692000 -376.63926 -376.63926 -0.70668021 -1.7395488 2.5941442 -2.9746361 -376.63926 0 1692100 -376.63926 -376.63926 0.018033472 0.034817536 0.055073422 -0.035790541 -376.63926 0 1692200 -376.63926 -376.63926 0.0059975048 0.0063471657 0.0087786033 0.0028667453 -376.63926 0 1692300 -376.63926 -376.63926 0.00095027274 0.00064519887 0.0016989506 0.00050666877 -376.63926 0 1692400 -376.63926 -376.63926 -3.7299197e-08 -1.9566844e-08 -9.6311586e-08 3.9808405e-09 -376.63926 0 1692500 -376.63926 -376.63926 1.376712e-09 2.2923905e-09 1.6266481e-09 2.1109734e-10 -376.63926 0 1692536 -376.63926 -376.63926 1.8000331e-10 2.1903289e-09 1.7543154e-09 -3.4046344e-09 -376.63926 0 Loop time of 1.09055 on 1 procs for 911 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 = -376.564456534 -376.639262514 -376.639262514 Force two-norm initial, final = 1.72956 5.94103e-12 Force max component initial, final = 1.44541 4.37898e-12 Final line search alpha, max atom move = 1 4.37898e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99099 | 0.99099 | 0.99099 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021053 | 0.021053 | 0.021053 | 0.0 | 1.93 Output | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.07 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.10 Other | | 0.07666 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17726 ave 17726 max 17726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17726 Ave neighs/atom = 152.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692536 -376.73089 -376.73089 -502.93033 -583.15271 -78.697315 -846.94095 -376.73089 0 1692600 -376.8162 -376.8162 19.42889 80.634757 -51.54469 29.196603 -376.8162 0 1692700 -376.81816 -376.81816 30.420976 43.051883 12.627217 35.583826 -376.81816 0 1692800 -376.81843 -376.81843 6.7484722 3.4675307 11.373167 5.4047185 -376.81843 0 1692900 -376.81844 -376.81844 0.046227106 -0.22908216 0.67379318 -0.3060297 -376.81844 0 1693000 -376.81844 -376.81844 -0.050408183 -0.1519638 -0.023627755 0.024367003 -376.81844 0 1693100 -376.81844 -376.81844 -0.018250305 -0.062672973 0.036444675 -0.028522619 -376.81844 0 1693200 -376.81844 -376.81844 -0.061086651 -0.039955719 -0.022470431 -0.1208338 -376.81844 0 1693300 -376.81844 -376.81844 -0.00012430554 -0.00042319119 0.00070870438 -0.0006584298 -376.81844 0 1693400 -376.81844 -376.81844 2.6861272e-07 -1.7464095e-06 -1.2699845e-05 1.5252093e-05 -376.81844 0 1693500 -376.81844 -376.81844 -5.5001035e-07 -1.2665251e-06 1.2287846e-06 -1.6122905e-06 -376.81844 0 1693515 -376.81844 -376.81844 3.2796368e-08 5.9696749e-08 -1.9118674e-07 2.298791e-07 -376.81844 0 Loop time of 1.13622 on 1 procs for 979 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.730892873 -376.818438733 -376.818438733 Force two-norm initial, final = 1.60745 5.34809e-10 Force max component initial, final = 1.09042 2.95818e-10 Final line search alpha, max atom move = 1 2.95818e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0314 | 1.0314 | 1.0314 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022157 | 0.022157 | 0.022157 | 0.0 | 1.95 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.11 Other | | 0.08128 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693515 -377.05938 -377.05938 -360.31104 548.98977 -18.361913 -1611.561 -377.05938 0 1693600 -377.12653 -377.12653 22.922691 120.12133 -45.046014 -6.3072481 -377.12653 0 1693700 -377.12774 -377.12774 2.4429425 -4.1718357 23.77788 -12.277217 -377.12774 0 1693800 -377.12777 -377.12777 -0.29228803 -0.099446646 -1.087301 0.30988354 -377.12777 0 1693900 -377.12778 -377.12778 -0.020822118 -0.056391113 0.085696503 -0.091771746 -377.12778 0 1694000 -377.12778 -377.12778 -0.0086635834 -0.011312805 -0.0085088519 -0.006169093 -377.12778 0 1694066 -377.12778 -377.12778 0.00032759599 0.0004138813 -0.00051885542 0.0010877621 -377.12778 0 Loop time of 0.677619 on 1 procs for 551 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 = -377.05937671 -377.127775621 -377.127775621 Force two-norm initial, final = 2.36852 1.88742e-06 Force max component initial, final = 2.06797 1.40053e-06 Final line search alpha, max atom move = 1 1.40053e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59568 | 0.59568 | 0.59568 | 0.0 | 87.91 Neigh | 0.014172 | 0.014172 | 0.014172 | 0.0 | 2.09 Comm | 0.021275 | 0.021275 | 0.021275 | 0.0 | 3.14 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.10 Other | | 0.04574 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2700 ave 2700 max 2700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17954 ave 17954 max 17954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17954 Ave neighs/atom = 154.776 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694066 -377.33924 -377.33924 -328.27598 1666.497 -92.574409 -2558.7505 -377.33924 0 1694100 -377.44453 -377.44453 343.00374 369.98953 324.66419 334.3575 -377.44453 0 1694200 -377.4594 -377.4594 7.7841261 3.1825149 3.0071779 17.162685 -377.4594 0 1694300 -377.46003 -377.46003 -0.65971581 -1.6911194 -1.2432113 0.95518324 -377.46003 0 1694400 -377.46005 -377.46005 -2.1537836 0.098132123 -1.9590476 -4.6004354 -377.46005 0 1694500 -377.46005 -377.46005 0.11188946 0.12706907 0.095852604 0.11274672 -377.46005 0 1694600 -377.46005 -377.46005 -0.0014365632 -0.0009603327 0.0011842223 -0.0045335791 -377.46005 0 1694700 -377.46005 -377.46005 6.8695437e-06 -3.944251e-05 5.8307237e-05 1.7439041e-06 -377.46005 0 1694800 -377.46005 -377.46005 -2.6513358e-06 -2.5948956e-06 -2.5913978e-06 -2.767714e-06 -377.46005 0 1694900 -377.46005 -377.46005 5.6095071e-10 1.088852e-09 2.0492756e-09 -1.4552754e-09 -377.46005 0 1694908 -377.46005 -377.46005 -2.1778107e-09 -1.4524815e-08 2.1372893e-09 5.8540933e-09 -377.46005 0 Loop time of 1.02364 on 1 procs for 842 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 = -377.339243293 -377.460049001 -377.460049001 Force two-norm initial, final = 4.03821 2.03721e-11 Force max component initial, final = 3.27785 1.84944e-11 Final line search alpha, max atom move = 1 1.84944e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89728 | 0.89728 | 0.89728 | 0.0 | 87.66 Neigh | 0.031736 | 0.031736 | 0.031736 | 0.0 | 3.10 Comm | 0.020977 | 0.020977 | 0.020977 | 0.0 | 2.05 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.10 Other | | 0.07244 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17610 ave 17610 max 17610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17610 Ave neighs/atom = 151.81 Neighbor list builds = 60 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694908 -377.55122 -377.55122 201.80078 2783.0371 128.25553 -2305.8903 -377.55122 0 1695000 -377.72778 -377.72778 -30.906599 -32.130797 -12.948127 -47.640873 -377.72778 0 1695100 -377.72889 -377.72889 -10.972699 -29.072871 -9.6109496 5.765723 -377.72889 0 1695200 -377.72894 -377.72894 -0.19381339 1.4566467 -0.94861805 -1.0894688 -377.72894 0 1695300 -377.72894 -377.72894 0.00033632397 0.0068869364 -0.043632156 0.037754191 -377.72894 0 1695400 -377.72894 -377.72894 -0.00019570361 -0.00024425536 0.00020784101 -0.00055069648 -377.72894 0 1695500 -377.72894 -377.72894 3.00773e-05 1.4354675e-05 4.4221381e-05 3.1655846e-05 -377.72894 0 1695509 -377.72894 -377.72894 0.00014731188 9.1864994e-05 0.00019880303 0.00015126762 -377.72894 0 Loop time of 0.696775 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.551217022 -377.72893672 -377.72893672 Force two-norm initial, final = 4.75996 3.42494e-07 Force max component initial, final = 3.55885 2.54048e-07 Final line search alpha, max atom move = 1 2.54048e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63349 | 0.63349 | 0.63349 | 0.0 | 90.92 Neigh | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.15 Comm | 0.01319 | 0.01319 | 0.01319 | 0.0 | 1.89 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.04825 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2662 ave 2662 max 2662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17806 ave 17806 max 17806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17806 Ave neighs/atom = 153.5 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695509 -377.63732 -377.63732 453.25096 2667.1005 140.60841 -1447.956 -377.63732 0 1695600 -377.86395 -377.86395 148.99787 14.951519 359.75528 72.286824 -377.86395 0 1695700 -377.86626 -377.86626 -2.6397954 14.817181 -25.043732 2.3071649 -377.86626 0 1695800 -377.86637 -377.86637 4.2448639 2.64519 9.693314 0.39608786 -377.86637 0 1695900 -377.86638 -377.86638 -0.094297049 -0.31740036 0.14529775 -0.11078853 -377.86638 0 1696000 -377.86638 -377.86638 -0.087192362 -0.16800814 0.0020751753 -0.095644124 -377.86638 0 1696100 -377.86638 -377.86638 -0.0055915233 -0.0075700953 -0.0041487067 -0.0050557678 -377.86638 0 1696200 -377.86638 -377.86638 -0.00062060029 0.0001342847 -0.0016026739 -0.00039341167 -377.86638 0 1696214 -377.86638 -377.86638 -9.8987214e-06 1.2766661e-05 -3.288276e-05 -9.5800651e-06 -377.86638 0 Loop time of 0.835614 on 1 procs for 705 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.637321923 -377.866379933 -377.866379933 Force two-norm initial, final = 4.09542 7.29276e-07 Force max component initial, final = 3.41022 2.21846e-07 Final line search alpha, max atom move = 1 2.21846e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75625 | 0.75625 | 0.75625 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015734 | 0.015734 | 0.015734 | 0.0 | 1.88 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.10 Other | | 0.06264 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17928 ave 17928 max 17928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17928 Ave neighs/atom = 154.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696214 -377.60403 -377.60403 1152.3023 2707.003 780.82058 -30.9167 -377.60403 0 1696300 -377.82563 -377.82563 59.730403 47.583602 40.164978 91.442629 -377.82563 0 1696400 -377.82815 -377.82815 17.468434 28.114671 14.143438 10.147193 -377.82815 0 1696500 -377.82837 -377.82837 1.0985753 6.98727 -5.7079532 2.0164091 -377.82837 0 1696600 -377.8284 -377.8284 0.9512695 2.4347607 2.1997425 -1.7806947 -377.8284 0 1696700 -377.8284 -377.8284 0.60252653 0.28606233 1.7064206 -0.18490332 -377.8284 0 1696800 -377.8284 -377.8284 0.14594781 0.317088 0.11625459 0.0045008298 -377.8284 0 1696900 -377.8284 -377.8284 0.40476702 -0.10444307 0.7102997 0.60844443 -377.8284 0 1697000 -377.8284 -377.8284 -4.4912985e-05 0.00078882164 -0.00089687156 -2.6689039e-05 -377.8284 0 1697019 -377.8284 -377.8284 0.001882722 0.0014557245 0.0028670581 0.0013253833 -377.8284 0 Loop time of 0.96315 on 1 procs for 805 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.604027735 -377.828399123 -377.828399123 Force two-norm initial, final = 3.8827 4.4971e-06 Force max component initial, final = 3.46649 3.68068e-06 Final line search alpha, max atom move = 1 3.68068e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87844 | 0.87844 | 0.87844 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01796 | 0.01796 | 0.01796 | 0.0 | 1.86 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.12 Other | | 0.06546 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17910 ave 17910 max 17910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17910 Ave neighs/atom = 154.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697019 -377.22818 -377.22818 1660.694 2085.9858 1751.577 1144.5191 -377.22818 0 1697100 -377.48059 -377.48059 45.557115 34.498502 -39.990809 142.16365 -377.48059 0 1697200 -377.48215 -377.48215 -6.9365019 9.8924324 -1.5901313 -29.111807 -377.48215 0 1697300 -377.48248 -377.48248 -1.2794173 2.1933786 -5.3977665 -0.63386408 -377.48248 0 1697400 -377.48249 -377.48249 1.06051 1.3455702 0.70372307 1.1322368 -377.48249 0 1697500 -377.48249 -377.48249 0.020938945 -0.034477086 0.026303706 0.070990216 -377.48249 0 1697600 -377.48249 -377.48249 0.0056999145 0.017014362 0.029685032 -0.029599651 -377.48249 0 1697700 -377.48249 -377.48249 0.001462314 0.007082653 -0.00014771186 -0.0025479991 -377.48249 0 1697785 -377.48249 -377.48249 1.6980634e-05 7.8335734e-06 -7.7266183e-06 5.0834945e-05 -377.48249 0 Loop time of 0.929468 on 1 procs for 766 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 = -377.228184513 -377.482489232 -377.482489232 Force two-norm initial, final = 4.15807 3.43573e-07 Force max component initial, final = 2.6779 8.78228e-08 Final line search alpha, max atom move = 1 8.78228e-08 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84714 | 0.84714 | 0.84714 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 1.88 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.11 Other | | 0.06377 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17872 ave 17872 max 17872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17872 Ave neighs/atom = 154.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697785 -376.61897 -376.61897 2224.8322 1464.2868 2229.9275 2980.2823 -376.61897 0 1697800 -376.94062 -376.94062 138.52244 1603.3713 -296.26606 -891.53788 -376.94062 0 1697900 -376.99272 -376.99272 -40.747062 -122.61539 -148.08906 148.46326 -376.99272 0 1698000 -376.99841 -376.99841 -78.670208 -118.63713 -160.14681 42.773321 -376.99841 0 1698100 -376.99864 -376.99864 5.5521588 6.7331531 8.6721749 1.2511486 -376.99864 0 1698200 -376.99866 -376.99866 2.4000781 3.158194 0.1545113 3.887529 -376.99866 0 1698300 -376.99866 -376.99866 2.1078682 1.1010607 1.2340048 3.9885392 -376.99866 0 1698400 -376.99866 -376.99866 0.094760914 0.1927177 0.26349853 -0.17193349 -376.99866 0 1698500 -376.99866 -376.99866 0.005875611 0.012300469 8.9713154e-06 0.0053173922 -376.99866 0 1698600 -376.99866 -376.99866 0.002690028 0.0096905073 -0.0086486479 0.0070282246 -376.99866 0 1698700 -376.99866 -376.99866 0.00026185591 0.00015727653 -0.00026589447 0.00089418567 -376.99866 0 1698753 -376.99866 -376.99866 -0.00020222537 0.00011542488 -0.00033468313 -0.00038741786 -376.99866 0 Loop time of 1.15043 on 1 procs for 968 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 = -376.618972241 -376.998658387 -376.998658387 Force two-norm initial, final = 5.59427 7.06477e-07 Force max component initial, final = 3.82818 4.97705e-07 Final line search alpha, max atom move = 1 4.97705e-07 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.043 | 1.043 | 1.043 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021809 | 0.021809 | 0.021809 | 0.0 | 1.90 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.11 Other | | 0.08416 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17874 ave 17874 max 17874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17874 Ave neighs/atom = 154.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698753 -376.26375 -376.26375 2381.8223 814.99313 1890.634 4439.8399 -376.26375 0 1698800 -376.65523 -376.65523 -26.046043 264.44447 -8.2995191 -334.28308 -376.65523 0 1698900 -376.67133 -376.67133 -61.631952 64.641885 35.693281 -285.23102 -376.67133 0 1699000 -376.67392 -376.67392 -3.6146363 -3.5287115 -15.655836 8.340639 -376.67392 0 1699100 -376.67393 -376.67393 0.062284717 -0.01841835 0.30533692 -0.10006442 -376.67393 0 1699200 -376.67393 -376.67393 0.00080338621 -0.00020077027 5.1238383e-07 0.0026104165 -376.67393 0 1699300 -376.67393 -376.67393 0.0032603683 0.00033850695 0.007731739 0.0017108588 -376.67393 0 1699344 -376.67393 -376.67393 6.0638214e-05 3.8844228e-05 -0.0002928191 0.00043588952 -376.67393 0 Loop time of 0.766995 on 1 procs for 591 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 = -376.263750198 -376.673926853 -376.673926853 Force two-norm initial, final = 6.71384 7.33845e-07 Force max component initial, final = 5.70417 5.59093e-07 Final line search alpha, max atom move = 1 5.59093e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66486 | 0.66486 | 0.66486 | 0.0 | 86.68 Neigh | 0.03422 | 0.03422 | 0.03422 | 0.0 | 4.46 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 1.96 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.09 Other | | 0.05208 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 154.5 Neighbor list builds = 60 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699344 -376.66799 -376.66799 22.42892 1.61833 18.391893 47.276537 -376.66799 0 1699400 -376.66803 -376.66803 0.89410477 0.19059242 1.4024495 1.0892724 -376.66803 0 1699500 -376.66803 -376.66803 -0.48991583 -0.01721845 -0.70321532 -0.74931371 -376.66803 0 1699600 -376.66803 -376.66803 -0.015777546 -0.031333081 -0.0059711119 -0.010028445 -376.66803 0 1699700 -376.66803 -376.66803 -0.00011889223 -0.00039220421 0.0011719832 -0.0011364556 -376.66803 0 1699717 -376.66803 -376.66803 -3.8273252e-06 -2.7667372e-05 5.5561749e-05 -3.9376352e-05 -376.66803 0 Loop time of 0.437088 on 1 procs for 373 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 = -376.667985538 -376.668026 -376.668026 Force two-norm initial, final = 0.0692223 4.61769e-07 Force max component initial, final = 0.060914 1.38091e-07 Final line search alpha, max atom move = 1 1.38091e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39737 | 0.39737 | 0.39737 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082905 | 0.0082905 | 0.0082905 | 0.0 | 1.90 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.10 Other | | 0.0309 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17802 ave 17802 max 17802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17802 Ave neighs/atom = 153.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699717 -376.24291 -376.24291 1409.8682 -523.90342 975.20079 3778.3071 -376.24291 0 1699800 -376.53251 -376.53251 3.0795338 2.8935777 -22.842153 29.187176 -376.53251 0 1699900 -376.53607 -376.53607 22.530351 14.751775 19.722938 33.116342 -376.53607 0 1700000 -376.53621 -376.53621 2.4585088 10.099083 5.5109937 -8.2345502 -376.53621 0 1700100 -376.53623 -376.53623 -0.78542212 -0.22848107 -0.97943989 -1.1483454 -376.53623 0 1700200 -376.53623 -376.53623 -7.9246049e-06 -6.9821402e-05 7.8668968e-05 -3.262138e-05 -376.53623 0 1700300 -376.53623 -376.53623 9.726905e-06 5.4700334e-06 1.6157484e-05 7.553198e-06 -376.53623 0 1700400 -376.53623 -376.53623 -2.1168923e-08 -7.2275412e-09 -2.1303591e-08 -3.4975638e-08 -376.53623 0 1700489 -376.53623 -376.53623 -5.2700369e-09 -1.4340845e-08 1.7342171e-09 -3.2034829e-09 -376.53623 0 Loop time of 0.934019 on 1 procs for 772 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 = -376.242908762 -376.536228874 -376.536228874 Force two-norm initial, final = 5.48707 2.07741e-11 Force max component initial, final = 4.86838 1.85705e-11 Final line search alpha, max atom move = 1 1.85705e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8203 | 0.8203 | 0.8203 | 0.0 | 87.82 Neigh | 0.031739 | 0.031739 | 0.031739 | 0.0 | 3.40 Comm | 0.018468 | 0.018468 | 0.018468 | 0.0 | 1.98 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.10 Other | | 0.06248 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2674 ave 2674 max 2674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17854 ave 17854 max 17854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17854 Ave neighs/atom = 153.914 Neighbor list builds = 50 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700489 -376.31324 -376.31324 927.69001 -485.6251 169.58091 3099.1142 -376.31324 0 1700500 -376.44323 -376.44323 -268.67572 -18.676281 -404.23894 -383.11192 -376.44323 0 1700600 -376.47615 -376.47615 19.544535 -93.722109 98.294441 54.061273 -376.47615 0 1700700 -376.47699 -376.47699 -1.1224331 -2.3448035 -3.7811582 2.7586625 -376.47699 0 1700800 -376.47714 -376.47714 -2.1813366 -1.5445433 -2.7261138 -2.2733526 -376.47714 0 1700900 -376.47714 -376.47714 1.0962404 1.2636056 0.96079422 1.0643213 -376.47714 0 1701000 -376.47714 -376.47714 0.046028065 0.09577786 0.06024174 -0.017935405 -376.47714 0 1701100 -376.47714 -376.47714 0.0073242451 -0.030810134 0.022003634 0.030779236 -376.47714 0 1701159 -376.47714 -376.47714 -0.0033340733 0.0051239201 0.0037868881 -0.018913028 -376.47714 0 Loop time of 0.794863 on 1 procs for 670 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 = -376.313244605 -376.477138448 -376.477138448 Force two-norm initial, final = 4.36691 2.98996e-05 Force max component initial, final = 4.00299 2.43574e-05 Final line search alpha, max atom move = 1 2.43574e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72058 | 0.72058 | 0.72058 | 0.0 | 90.65 Neigh | 0.0037868 | 0.0037868 | 0.0037868 | 0.0 | 0.48 Comm | 0.015168 | 0.015168 | 0.015168 | 0.0 | 1.91 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.05441 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17414 ave 17414 max 17414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17414 Ave neighs/atom = 150.121 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701159 -376.29079 -376.29079 119.75463 -1121.4792 -322.44627 1803.1894 -376.29079 0 1701200 -376.37472 -376.37472 -101.63953 -175.75366 -145.04641 15.881472 -376.37472 0 1701300 -376.37764 -376.37764 -7.2215972 -0.75252708 -8.0492595 -12.863005 -376.37764 0 1701400 -376.37772 -376.37772 -0.10141407 0.31748824 -0.35337409 -0.26835636 -376.37772 0 1701500 -376.37772 -376.37772 -0.22666933 -0.13924322 -0.36532239 -0.17544237 -376.37772 0 1701600 -376.37772 -376.37772 0.053879503 0.078907473 0.01805334 0.064677696 -376.37772 0 1701700 -376.37772 -376.37772 0.0045916686 0.019577365 -0.0039845108 -0.0018178487 -376.37772 0 1701800 -376.37772 -376.37772 0.0012310347 0.0068839458 -0.0022014396 -0.00098940197 -376.37772 0 1701900 -376.37772 -376.37772 -0.00011557107 -0.00010397042 -0.00013592385 -0.00010681894 -376.37772 0 1702000 -376.37772 -376.37772 -1.0427348e-08 -9.4535155e-09 -5.6109064e-09 -1.6217623e-08 -376.37772 0 1702038 -376.37772 -376.37772 -1.285321e-10 -3.0689977e-09 -1.7302413e-09 4.4136428e-09 -376.37772 0 Loop time of 1.02932 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 = -376.290786781 -376.37771891 -376.37771891 Force two-norm initial, final = 3.0058 9.44782e-12 Force max component initial, final = 2.33325 5.70145e-12 Final line search alpha, max atom move = 1 5.70145e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92876 | 0.92876 | 0.92876 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02726 | 0.02726 | 0.02726 | 0.0 | 2.65 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.10 Other | | 0.07206 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702038 -376.16146 -376.16146 -168.79491 -1137.5427 -348.36887 979.52685 -376.16146 0 1702100 -376.22107 -376.22107 1.4252209 11.462053 125.38324 -132.56963 -376.22107 0 1702200 -376.2221 -376.2221 2.6030071 4.3903409 2.1336491 1.2850312 -376.2221 0 1702300 -376.22212 -376.22212 0.10267449 0.42187758 -1.1578916 1.0440375 -376.22212 0 1702352 -376.22212 -376.22212 -0.0048672826 0.0065521318 -0.017072458 -0.0040815221 -376.22212 0 Loop time of 0.368566 on 1 procs for 314 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 = -376.161457538 -376.222117675 -376.222117675 Force two-norm initial, final = 2.15934 4.24889e-05 Force max component initial, final = 1.4718 2.20767e-05 Final line search alpha, max atom move = 1 2.20767e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33281 | 0.33281 | 0.33281 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070562 | 0.0070562 | 0.0070562 | 0.0 | 1.91 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.10 Other | | 0.02826 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2660 ave 2660 max 2660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17636 Ave neighs/atom = 152.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702352 -375.95895 -375.95895 -149.28827 -507.64943 -175.68145 235.46609 -375.95895 0 1702400 -376.04366 -376.04366 719.3817 502.75091 1245.5499 409.84431 -376.04366 0 1702500 -376.05958 -376.05958 15.930948 31.579304 71.621957 -55.408417 -376.05958 0 1702600 -376.05989 -376.05989 8.627412 -6.3703103 5.1414209 27.111125 -376.05989 0 1702700 -376.05992 -376.05992 1.0604973 -0.55893746 3.6220894 0.11833993 -376.05992 0 1702800 -376.05992 -376.05992 -0.012104399 -0.011181137 -0.0076744274 -0.017457632 -376.05992 0 1702900 -376.05992 -376.05992 -0.01056974 -0.0065850478 -0.014274352 -0.010849821 -376.05992 0 1703000 -376.05992 -376.05992 -0.0018478578 -0.0017608973 -0.0017494214 -0.0020332547 -376.05992 0 1703002 -376.05992 -376.05992 -0.0024833679 0.010004858 -0.0092690769 -0.0081858851 -376.05992 0 Loop time of 0.7775 on 1 procs for 650 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 = -375.958948454 -376.059921537 -376.059921537 Force two-norm initial, final = 1.00079 2.12165e-05 Force max component initial, final = 0.656495 1.29532e-05 Final line search alpha, max atom move = 1 1.29532e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70844 | 0.70844 | 0.70844 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014474 | 0.014474 | 0.014474 | 0.0 | 1.86 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.10 Other | | 0.05366 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17682 ave 17682 max 17682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17682 Ave neighs/atom = 152.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703002 -375.86133 -375.86133 -11.126131 396.91638 345.37204 -775.66682 -375.86133 0 1703100 -376.0829 -376.0829 32.904678 56.512277 72.560629 -30.358872 -376.0829 0 1703200 -376.08375 -376.08375 17.742274 2.4581163 17.739819 33.028886 -376.08375 0 1703300 -376.08388 -376.08388 7.1295878 11.185092 10.870196 -0.66652461 -376.08388 0 1703400 -376.08388 -376.08388 -0.35364612 -0.39034966 -0.49056445 -0.18002427 -376.08388 0 1703500 -376.08388 -376.08388 0.038083368 0.062821504 0.075336382 -0.023907783 -376.08388 0 1703600 -376.08388 -376.08388 -0.019633774 -0.022348403 -0.014414226 -0.022138691 -376.08388 0 1703700 -376.08388 -376.08388 0.00022876698 0.0020091189 -0.0069716351 0.0056488172 -376.08388 0 1703800 -376.08388 -376.08388 5.2777789e-05 0.00017971226 1.3613584e-06 -2.2740248e-05 -376.08388 0 1703900 -376.08388 -376.08388 2.096284e-10 1.1645742e-09 -2.0647654e-08 2.0111965e-08 -376.08388 0 1703920 -376.08388 -376.08388 -1.4944415e-08 -1.3622482e-08 -2.0994172e-08 -1.021659e-08 -376.08388 0 Loop time of 1.095 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.861328733 -376.083877457 -376.083877457 Force two-norm initial, final = 1.43721 3.83786e-11 Force max component initial, final = 1.00287 2.71101e-11 Final line search alpha, max atom move = 1 2.71101e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96656 | 0.96656 | 0.96656 | 0.0 | 88.27 Neigh | 0.028279 | 0.028279 | 0.028279 | 0.0 | 2.58 Comm | 0.022211 | 0.022211 | 0.022211 | 0.0 | 2.03 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.11 Other | | 0.07659 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17900 ave 17900 max 17900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17900 Ave neighs/atom = 154.31 Neighbor list builds = 52 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703920 -376.15911 -376.15911 -116.39077 818.73861 154.21542 -1322.1263 -376.15911 0 1704000 -376.24562 -376.24562 7.0454776 -15.787801 99.936552 -63.012318 -376.24562 0 1704100 -376.24708 -376.24708 -1.780798 5.6420377 -4.0538081 -6.9306237 -376.24708 0 1704200 -376.24713 -376.24713 -2.4162488 -2.0596931 -2.4326231 -2.7564301 -376.24713 0 1704300 -376.24713 -376.24713 0.71730868 0.65765853 0.58734478 0.90692274 -376.24713 0 1704400 -376.24713 -376.24713 0.42186706 0.25816933 0.62387441 0.38355743 -376.24713 0 1704500 -376.24713 -376.24713 -0.037924736 0.010586787 0.0099971731 -0.13435817 -376.24713 0 1704600 -376.24713 -376.24713 -0.0099165289 -0.061081749 -0.041922192 0.073254353 -376.24713 0 1704700 -376.24713 -376.24713 0.01566514 0.017108961 0.012616988 0.017269471 -376.24713 0 1704800 -376.24713 -376.24713 0.0021334036 0.0069551563 -0.0048221056 0.00426716 -376.24713 0 1704881 -376.24713 -376.24713 -2.3293629e-05 -5.909874e-05 -3.5223262e-05 2.4441115e-05 -376.24713 0 Loop time of 1.13553 on 1 procs for 961 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 = -376.159113121 -376.247129681 -376.247129681 Force two-norm initial, final = 2.21987 3.27382e-07 Force max component initial, final = 1.70998 7.62466e-08 Final line search alpha, max atom move = 1 7.62466e-08 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0318 | 1.0318 | 1.0318 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021812 | 0.021812 | 0.021812 | 0.0 | 1.92 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.10 Other | | 0.08057 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704881 -376.29974 -376.29974 -44.647437 1339.4334 288.30947 -1761.6852 -376.29974 0 1704900 -376.39325 -376.39325 -138.76134 -50.61561 -376.04949 10.381084 -376.39325 0 1705000 -376.40293 -376.40293 -25.908321 -63.882267 9.6548421 -23.497539 -376.40293 0 1705100 -376.40371 -376.40371 -11.521362 -46.902609 -6.417897 18.756419 -376.40371 0 1705200 -376.40376 -376.40376 1.3533684 1.0596028 -0.54480333 3.5453059 -376.40376 0 1705300 -376.40376 -376.40376 -0.0016822934 0.013279486 -0.041341493 0.023015127 -376.40376 0 1705400 -376.40376 -376.40376 -0.0036339238 -0.004248977 0.00058105282 -0.0072338473 -376.40376 0 1705500 -376.40376 -376.40376 -8.8609449e-05 -0.00012538961 -0.00010426453 -3.6174209e-05 -376.40376 0 1705553 -376.40376 -376.40376 4.1324681e-06 2.7718617e-06 7.3145657e-07 8.894086e-06 -376.40376 0 Loop time of 0.785601 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.299736057 -376.403761339 -376.403761339 Force two-norm initial, final = 3.08446 1.24542e-08 Force max component initial, final = 2.27641 1.15242e-08 Final line search alpha, max atom move = 1 1.15242e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71385 | 0.71385 | 0.71385 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015041 | 0.015041 | 0.015041 | 0.0 | 1.91 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.10 Other | | 0.05577 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705553 -376.36722 -376.36722 -200.48428 1096.2332 209.98448 -1907.6705 -376.36722 0 1705600 -376.52919 -376.52919 -90.203121 -110.55667 8.7215597 -168.77426 -376.52919 0 1705700 -376.55868 -376.55868 42.226285 63.299628 100.06397 -36.684741 -376.55868 0 1705800 -376.56008 -376.56008 30.176518 22.366076 50.248437 17.91504 -376.56008 0 1705900 -376.56014 -376.56014 2.4479181 3.2099526 1.8169742 2.3168274 -376.56014 0 1706000 -376.56014 -376.56014 0.024246302 -0.059967459 -0.076330046 0.20903641 -376.56014 0 1706100 -376.56014 -376.56014 -8.4161099e-05 -0.00024845629 0.00023928392 -0.00024331093 -376.56014 0 1706200 -376.56014 -376.56014 -1.3146439e-07 8.5905003e-08 -9.768071e-09 -4.7053011e-07 -376.56014 0 1706300 -376.56014 -376.56014 -9.2519004e-09 -8.4730876e-09 -3.803277e-08 1.8750156e-08 -376.56014 0 1706322 -376.56014 -376.56014 -1.7930221e-08 -2.2630352e-08 -2.6506839e-08 -4.6534708e-09 -376.56014 0 Loop time of 0.939656 on 1 procs for 769 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 = -376.367223371 -376.560144447 -376.560144447 Force two-norm initial, final = 3.13692 4.82808e-11 Force max component initial, final = 2.46234 3.4098e-11 Final line search alpha, max atom move = 1 3.4098e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81745 | 0.81745 | 0.81745 | 0.0 | 86.99 Neigh | 0.038324 | 0.038324 | 0.038324 | 0.0 | 4.08 Comm | 0.020942 | 0.020942 | 0.020942 | 0.0 | 2.23 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.10 Other | | 0.06189 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17850 ave 17850 max 17850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17850 Ave neighs/atom = 153.879 Neighbor list builds = 71 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706322 -376.54508 -376.54508 -398.38407 359.04733 332.55014 -1886.7497 -376.54508 0 1706400 -376.72354 -376.72354 98.256385 90.47041 167.70819 36.590553 -376.72354 0 1706500 -376.72375 -376.72375 -2.4021474 -3.3433625 -2.325535 -1.5375446 -376.72375 0 1706600 -376.72376 -376.72376 -0.09615776 -0.095698968 0.079224417 -0.27199873 -376.72376 0 1706700 -376.72376 -376.72376 0.011476057 -0.1250617 0.063726339 0.095763529 -376.72376 0 1706800 -376.72376 -376.72376 0.00051450581 0.00043053486 0.00063658394 0.00047639862 -376.72376 0 1706900 -376.72376 -376.72376 -8.4901649e-08 -2.7155247e-06 1.5523884e-06 9.0843135e-07 -376.72376 0 1707000 -376.72376 -376.72376 -2.1636801e-08 2.3191253e-08 1.3341535e-08 -1.0144319e-07 -376.72376 0 1707051 -376.72376 -376.72376 2.1954873e-08 2.0437421e-08 2.3165085e-08 2.2262113e-08 -376.72376 0 Loop time of 0.859077 on 1 procs for 729 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 = -376.545079857 -376.723764528 -376.723764528 Force two-norm initial, final = 2.90646 4.91016e-11 Force max component initial, final = 2.42868 2.97446e-11 Final line search alpha, max atom move = 1 2.97446e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77918 | 0.77918 | 0.77918 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0165 | 0.0165 | 0.0165 | 0.0 | 1.92 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.10 Other | | 0.06238 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17704 Ave neighs/atom = 152.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707051 -376.65091 -376.65091 549.95207 1262.9556 771.94006 -385.03946 -376.65091 0 1707100 -376.86533 -376.86533 37.433732 34.189117 19.51756 58.594521 -376.86533 0 1707200 -376.86979 -376.86979 8.6681267 -5.4885567 22.646857 8.8460799 -376.86979 0 1707300 -376.87012 -376.87012 5.723869 4.4563232 8.4480706 4.2672132 -376.87012 0 1707400 -376.87015 -376.87015 0.77215372 0.80168204 0.30718328 1.2075958 -376.87015 0 1707500 -376.87015 -376.87015 -0.18509421 -0.16755682 -0.42370359 0.035977763 -376.87015 0 1707594 -376.87015 -376.87015 -0.0007714063 -0.0015065021 0.00086749631 -0.0016752131 -376.87015 0 Loop time of 0.642146 on 1 procs for 543 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 = -376.650908295 -376.870149395 -376.870149395 Force two-norm initial, final = 2.56346 4.74135e-06 Force max component initial, final = 1.62387 2.15327e-06 Final line search alpha, max atom move = 1 2.15327e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56888 | 0.56888 | 0.56888 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011831 | 0.011831 | 0.011831 | 0.0 | 1.84 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.10 Other | | 0.06068 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 152.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707594 -376.80763 -376.80763 293.78461 161.25628 574.13845 145.95911 -376.80763 0 1707600 -376.95689 -376.95689 161.35275 -86.375644 20.871804 549.5621 -376.95689 0 1707700 -377.01534 -377.01534 34.61971 57.2636 30.141324 16.454206 -377.01534 0 1707800 -377.01579 -377.01579 0.90360437 2.782811 -1.0692569 0.997259 -377.01579 0 1707900 -377.01579 -377.01579 -1.0975237 -0.63363056 -1.9486199 -0.71032061 -377.01579 0 1708000 -377.01579 -377.01579 -0.59002609 0.69361648 0.022120587 -2.4858153 -377.01579 0 1708100 -377.01579 -377.01579 -0.01469469 -0.042899322 0.049930635 -0.051115384 -377.01579 0 1708200 -377.01579 -377.01579 -0.0035342675 -0.01410258 0.0072600137 -0.0037602368 -377.01579 0 1708300 -377.01579 -377.01579 0.0059925956 0.0055018936 0.0068451135 0.0056307798 -377.01579 0 1708341 -377.01579 -377.01579 1.7801093e-06 -0.00015445345 -5.814071e-05 0.00021793449 -377.01579 0 Loop time of 0.885157 on 1 procs for 747 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 = -376.80763373 -377.015793504 -377.015793504 Force two-norm initial, final = 1.89867 4.99602e-07 Force max component initial, final = 0.738765 2.801e-07 Final line search alpha, max atom move = 1 2.801e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80403 | 0.80403 | 0.80403 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017719 | 0.017719 | 0.017719 | 0.0 | 2.00 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.10 Other | | 0.06235 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708341 -376.90212 -376.90212 227.42375 -812.01481 392.79054 1101.4955 -376.90212 0 1708400 -377.09047 -377.09047 152.2083 94.472885 165.12793 197.02409 -377.09047 0 1708500 -377.09324 -377.09324 19.341377 31.596737 36.04319 -9.6157937 -377.09324 0 1708600 -377.09328 -377.09328 0.12512749 -0.26906041 0.07608058 0.56836229 -377.09328 0 1708700 -377.09328 -377.09328 -0.23763982 -0.25941432 -0.26241376 -0.19109138 -377.09328 0 1708800 -377.09328 -377.09328 -0.0085844044 -0.0046475441 0.00058701174 -0.021692681 -377.09328 0 1708900 -377.09328 -377.09328 8.0202417e-06 3.6200317e-05 -4.6744523e-05 3.4604931e-05 -377.09328 0 1709000 -377.09328 -377.09328 -5.9137027e-07 -5.1959031e-06 3.6984439e-06 -2.7665164e-07 -377.09328 0 1709100 -377.09328 -377.09328 -1.2417832e-07 -8.4569642e-08 -3.5328162e-07 6.53163e-08 -377.09328 0 1709179 -377.09328 -377.09328 1.0809741e-09 1.1928064e-09 9.9074986e-10 1.0593661e-09 -377.09328 0 Loop time of 0.976049 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.902122239 -377.093276364 -377.093276364 Force two-norm initial, final = 2.45131 3.02858e-12 Force max component initial, final = 1.41675 1.53903e-12 Final line search alpha, max atom move = 1 1.53903e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88745 | 0.88745 | 0.88745 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 1.93 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.10 Other | | 0.06866 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17774 ave 17774 max 17774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17774 Ave neighs/atom = 153.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709179 -376.93806 -376.93806 493.03095 -915.94786 369.52484 2025.5159 -376.93806 0 1709200 -377.08919 -377.08919 -603.66318 -125.02077 -747.6308 -938.33797 -377.08919 0 1709300 -377.10411 -377.10411 -3.7323745 -3.9072913 -1.2661625 -6.0236697 -377.10411 0 1709400 -377.1042 -377.1042 -30.105585 -31.428805 -13.642071 -45.245879 -377.1042 0 1709500 -377.10421 -377.10421 -0.14831266 0.19920709 -0.31868635 -0.32545872 -377.10421 0 1709600 -377.10421 -377.10421 -0.0011857857 -0.0028654246 0.0019308169 -0.0026227495 -377.10421 0 1709696 -377.10421 -377.10421 -5.7089676e-06 -8.8624336e-05 0.00015689069 -8.5393253e-05 -377.10421 0 Loop time of 0.612254 on 1 procs for 517 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 = -376.938058509 -377.104207721 -377.104207721 Force two-norm initial, final = 3.25189 3.50201e-07 Force max component initial, final = 2.60547 2.02034e-07 Final line search alpha, max atom move = 1 2.02034e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55868 | 0.55868 | 0.55868 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011346 | 0.011346 | 0.011346 | 0.0 | 1.85 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.11 Other | | 0.04145 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17782 ave 17782 max 17782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17782 Ave neighs/atom = 153.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709696 -376.88811 -376.88811 301.78155 -973.94675 131.36065 1747.9308 -376.88811 0 1709700 -376.94578 -376.94578 -3699.2034 -3464.3897 -5425.9994 -2207.2211 -376.94578 0 1709800 -377.01933 -377.01933 -12.149911 -73.166976 79.513389 -42.796144 -377.01933 0 1709900 -377.0199 -377.0199 17.622809 -3.8437703 19.605964 37.106233 -377.0199 0 1710000 -377.01997 -377.01997 -0.22539643 -2.4978078 -0.7425358 2.5641543 -377.01997 0 1710100 -377.01997 -377.01997 0.092299106 0.084816004 0.10174073 0.09034058 -377.01997 0 1710188 -377.01997 -377.01997 -7.4287268e-06 0.0019907066 -0.013250071 0.011237078 -377.01997 0 Loop time of 0.584565 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.888105688 -377.019974119 -377.019974119 Force two-norm initial, final = 2.88381 2.28733e-05 Force max component initial, final = 2.24872 1.70446e-05 Final line search alpha, max atom move = 1 1.70446e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53091 | 0.53091 | 0.53091 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011099 | 0.011099 | 0.011099 | 0.0 | 1.90 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.11 Other | | 0.04184 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17788 ave 17788 max 17788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17788 Ave neighs/atom = 153.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710188 -376.78558 -376.78558 447.75637 -973.92469 213.95156 2103.2422 -376.78558 0 1710200 -376.86693 -376.86693 -26.848802 90.148618 -50.938131 -119.75689 -376.86693 0 1710300 -376.91174 -376.91174 113.26336 13.969732 248.73695 77.083401 -376.91174 0 1710400 -376.91612 -376.91612 4.3237637 -2.1139815 18.300075 -3.2148022 -376.91612 0 1710500 -376.9163 -376.9163 -2.1370508 -3.2926876 -4.3660196 1.2475547 -376.9163 0 1710600 -376.9163 -376.9163 0.058355324 -0.015366435 0.14264299 0.047789418 -376.9163 0 1710700 -376.9163 -376.9163 0.0096179758 -0.0077078097 0.041797583 -0.0052358461 -376.9163 0 1710722 -376.9163 -376.9163 0.036246588 0.033496716 0.047551716 0.027691333 -376.9163 0 Loop time of 0.626201 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.785575828 -376.916304699 -376.916304699 Force two-norm initial, final = 3.19188 9.35278e-05 Force max component initial, final = 2.70372 6.12304e-05 Final line search alpha, max atom move = 1 6.12304e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5703 | 0.5703 | 0.5703 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 1.90 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.10 Other | | 0.04326 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2675 ave 2675 max 2675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710722 -376.76703 -376.76703 434.99902 -994.75866 346.84193 1952.9138 -376.76703 0 1710800 -376.86219 -376.86219 126.79509 119.93215 156.88717 103.56596 -376.86219 0 1710900 -376.86587 -376.86587 21.157877 -3.2602299 37.817541 28.916322 -376.86587 0 1711000 -376.86597 -376.86597 -1.1023976 0.4280522 -0.54378278 -3.1914621 -376.86597 0 1711100 -376.86597 -376.86597 -0.045195391 -0.17854749 -0.014032494 0.056993815 -376.86597 0 1711200 -376.86597 -376.86597 -0.00053969848 -0.00079447709 0.00057807986 -0.0014026982 -376.86597 0 1711300 -376.86597 -376.86597 -3.5503439e-05 -4.5366721e-05 -3.3179013e-05 -2.7964583e-05 -376.86597 0 1711400 -376.86597 -376.86597 -7.2944695e-08 -4.039635e-08 -8.3250815e-08 -9.5186919e-08 -376.86597 0 1711434 -376.86597 -376.86597 -7.4817508e-09 -1.9864766e-08 -1.3186204e-07 1.2928156e-07 -376.86597 0 Loop time of 0.816453 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 = energy tolerance Energy initial, next-to-last, final = -376.767026885 -376.865973038 -376.865973038 Force two-norm initial, final = 3.00399 2.40984e-10 Force max component initial, final = 2.51365 1.69882e-10 Final line search alpha, max atom move = 1 1.69882e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74173 | 0.74173 | 0.74173 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015792 | 0.015792 | 0.015792 | 0.0 | 1.93 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.11 Other | | 0.05789 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2704 ave 2704 max 2704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17764 ave 17764 max 17764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17764 Ave neighs/atom = 153.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711434 -376.82437 -376.82437 457.2098 -342.67781 129.4349 1584.8723 -376.82437 0 1711500 -376.88333 -376.88333 -338.32959 -187.8418 -594.65216 -232.4948 -376.88333 0 1711600 -376.8871 -376.8871 -22.574981 -52.330434 -12.641007 -2.753501 -376.8871 0 1711700 -376.88739 -376.88739 -4.4532474 0.10746271 -11.227375 -2.2398295 -376.88739 0 1711800 -376.88741 -376.88741 -0.63687941 1.8620601 1.1099421 -4.8826404 -376.88741 0 1711900 -376.88741 -376.88741 -0.36338707 -0.60811577 -0.24590017 -0.23614526 -376.88741 0 1712000 -376.88741 -376.88741 -0.042442904 -0.020804711 -0.040511225 -0.066012776 -376.88741 0 1712100 -376.88741 -376.88741 -0.093300445 -0.016634621 -0.089350533 -0.17391618 -376.88741 0 1712200 -376.88741 -376.88741 -0.0014728473 -0.00085137167 -0.0021202665 -0.0014469036 -376.88741 0 1712300 -376.88741 -376.88741 1.7905771e-05 2.1045137e-05 7.3454078e-05 -4.0781903e-05 -376.88741 0 1712400 -376.88741 -376.88741 6.3082254e-07 1.0261343e-06 -2.1380019e-07 1.0801335e-06 -376.88741 0 1712500 -376.88741 -376.88741 -1.4343482e-09 2.3803982e-09 6.1913087e-10 -7.3025737e-09 -376.88741 0 1712600 -376.88741 -376.88741 -5.089934e-09 -3.9484348e-09 -6.6669436e-09 -4.6544236e-09 -376.88741 0 1712604 -376.88741 -376.88741 -4.4782253e-09 -8.5037714e-09 -4.4362717e-10 -4.4872772e-09 -376.88741 0 Loop time of 1.38609 on 1 procs for 1170 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 = -376.824365042 -376.88741453 -376.88741453 Force two-norm initial, final = 2.23823 1.25034e-11 Force max component initial, final = 2.04216 1.09647e-11 Final line search alpha, max atom move = 1 1.09647e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2592 | 1.2592 | 1.2592 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027106 | 0.027106 | 0.027106 | 0.0 | 1.96 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Modify | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.10 Other | | 0.09807 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17694 ave 17694 max 17694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17694 Ave neighs/atom = 152.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712604 -376.93973 -376.93973 624.22814 432.63475 0.76455693 1439.2851 -376.93973 0 1712700 -376.98022 -376.98022 -79.242459 -124.76651 -108.91049 -4.0503807 -376.98022 0 1712800 -376.9808 -376.9808 -1.8947887 -5.4638044 -0.15338361 -0.067178014 -376.9808 0 1712900 -376.98082 -376.98082 -0.5557822 -0.55364571 -0.3596991 -0.75400178 -376.98082 0 1713000 -376.98082 -376.98082 0.024373313 0.10010478 -0.1070525 0.080067656 -376.98082 0 1713100 -376.98082 -376.98082 0.0032358369 0.0013466224 0.0042408988 0.0041199893 -376.98082 0 1713200 -376.98082 -376.98082 3.8494676e-05 6.6668113e-05 1.6138818e-05 3.2677098e-05 -376.98082 0 1713300 -376.98082 -376.98082 5.3907854e-08 -9.4803213e-08 8.7080816e-08 1.6944596e-07 -376.98082 0 1713351 -376.98082 -376.98082 1.0990971e-07 1.0098337e-07 1.1840992e-07 1.1033585e-07 -376.98082 0 Loop time of 0.878806 on 1 procs for 747 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.939728031 -376.98082339 -376.98082339 Force two-norm initial, final = 2.06908 2.51651e-10 Force max component initial, final = 1.85465 1.52805e-10 Final line search alpha, max atom move = 1 1.52805e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79386 | 0.79386 | 0.79386 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017275 | 0.017275 | 0.017275 | 0.0 | 1.97 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.10 Other | | 0.06665 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713351 -377.03863 -377.03863 573.18545 574.23944 62.383061 1082.9339 -377.03863 0 1713400 -377.08157 -377.08157 13.471704 1.7748469 31.188854 7.4514116 -377.08157 0 1713500 -377.0831 -377.0831 -14.501269 -30.002825 -9.4214924 -4.0794891 -377.0831 0 1713600 -377.0832 -377.0832 -2.8957783 -11.498642 -18.007791 20.819098 -377.0832 0 1713700 -377.08321 -377.08321 0.055087601 0.072205686 -0.014162977 0.10722009 -377.08321 0 1713800 -377.08321 -377.08321 -0.0094175534 -0.0056602303 -0.014853433 -0.0077389966 -377.08321 0 1713829 -377.08321 -377.08321 0.00059933947 0.00031877082 0.00058428568 0.00089496191 -377.08321 0 Loop time of 0.56716 on 1 procs for 478 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 = -377.038627485 -377.083206861 -377.083206861 Force two-norm initial, final = 1.73065 4.10828e-06 Force max component initial, final = 1.39716 1.27933e-06 Final line search alpha, max atom move = 1 1.27933e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51598 | 0.51598 | 0.51598 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010873 | 0.010873 | 0.010873 | 0.0 | 1.92 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.11 Other | | 0.0396 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17634 ave 17634 max 17634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17634 Ave neighs/atom = 152.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713829 -377.06041 -377.06041 919.26738 1337.6118 120.37014 1299.8202 -377.06041 0 1713900 -377.1185 -377.1185 97.575328 96.328875 172.37322 24.023887 -377.1185 0 1714000 -377.11872 -377.11872 10.272455 9.9486394 13.916488 6.9522374 -377.11872 0 1714100 -377.11873 -377.11873 0.057145734 -0.040865884 0.043999708 0.16830338 -377.11873 0 1714200 -377.11873 -377.11873 0.023179747 0.016251222 0.030048495 0.023239525 -377.11873 0 1714300 -377.11873 -377.11873 2.6502736e-05 1.8087662e-05 3.5859125e-05 2.556142e-05 -377.11873 0 1714375 -377.11873 -377.11873 -8.5691531e-08 1.9243856e-06 -6.6511774e-07 -1.5163425e-06 -377.11873 0 Loop time of 0.629419 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.060414349 -377.118730016 -377.118730016 Force two-norm initial, final = 2.51158 3.57519e-09 Force max component initial, final = 1.7284 2.48601e-09 Final line search alpha, max atom move = 1 2.48601e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57104 | 0.57104 | 0.57104 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012824 | 0.012824 | 0.012824 | 0.0 | 2.04 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.10 Other | | 0.0448 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2705 ave 2705 max 2705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17666 ave 17666 max 17666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17666 Ave neighs/atom = 152.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714375 -376.95413 -376.95413 663.01139 1250.3513 13.750603 724.93231 -376.95413 0 1714400 -377.03347 -377.03347 50.329568 369.34111 -82.84441 -135.508 -377.03347 0 1714500 -377.0429 -377.0429 -17.990475 7.0573945 -42.946787 -18.082033 -377.0429 0 1714600 -377.04307 -377.04307 -4.6416442 0.45982322 -12.829808 -1.554948 -377.04307 0 1714700 -377.04313 -377.04313 -0.19201381 -0.89080706 -1.7414193 2.0561849 -377.04313 0 1714800 -377.04313 -377.04313 0.71018798 0.41883892 1.1096023 0.60212276 -377.04313 0 1714900 -377.04313 -377.04313 0.0050666186 0.014922259 -0.03964163 0.039919228 -377.04313 0 1715000 -377.04313 -377.04313 0.00028747669 0.0041690874 -0.0041636563 0.00085699896 -377.04313 0 1715100 -377.04313 -377.04313 3.4782259e-06 0.00019563347 -7.4448105e-06 -0.00017775398 -377.04313 0 1715200 -377.04313 -377.04313 -2.0838261e-08 -1.8127219e-08 -2.4660946e-08 -1.9726617e-08 -377.04313 0 1715277 -377.04313 -377.04313 9.6397836e-09 1.4585622e-08 5.7431468e-09 8.5905822e-09 -377.04313 0 Loop time of 1.05878 on 1 procs for 902 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 = -376.954128114 -377.043132371 -377.043132371 Force two-norm initial, final = 2.0324 2.33461e-11 Force max component initial, final = 1.61916 1.88662e-11 Final line search alpha, max atom move = 1 1.88662e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9589 | 0.9589 | 0.9589 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020788 | 0.020788 | 0.020788 | 0.0 | 1.96 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.10 Other | | 0.07781 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17652 ave 17652 max 17652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17652 Ave neighs/atom = 152.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715277 -376.74912 -376.74912 524.70514 1014.8355 60.764476 498.51541 -376.74912 0 1715300 -376.86129 -376.86129 184.98858 302.16994 167.96964 84.826157 -376.86129 0 1715400 -376.87099 -376.87099 9.59048 4.9861952 25.235878 -1.4506329 -376.87099 0 1715500 -376.87158 -376.87158 -1.8684102 7.7337435 -9.436576 -3.902398 -376.87158 0 1715600 -376.87163 -376.87163 -0.20609192 -0.35348598 0.089125043 -0.35391481 -376.87163 0 1715700 -376.87163 -376.87163 0.038259324 0.026408641 0.073745465 0.014623868 -376.87163 0 1715800 -376.87163 -376.87163 0.013562376 0.039601157 0.033490147 -0.032404174 -376.87163 0 1715839 -376.87163 -376.87163 -0.00066844725 0.00066173436 -0.0018220509 -0.00084502521 -376.87163 0 Loop time of 0.681393 on 1 procs for 562 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 = -376.749118053 -376.871630077 -376.871630077 Force two-norm initial, final = 1.75078 4.5054e-06 Force max component initial, final = 1.31629 2.36385e-06 Final line search alpha, max atom move = 1 2.36385e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62033 | 0.62033 | 0.62033 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013459 | 0.013459 | 0.013459 | 0.0 | 1.98 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.04679 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 151.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715839 -376.41851 -376.41851 290.86918 350.66448 68.3006 453.64247 -376.41851 0 1715900 -376.83783 -376.83783 690.93024 1696.0159 -619.45384 996.22868 -376.83783 0 1716000 -377.0431 -377.0431 -54.824283 -66.18158 -105.04701 6.75574 -377.0431 0 1716100 -377.04827 -377.04827 -8.2413546 -14.033716 16.488353 -27.178701 -377.04827 0 1716200 -377.04896 -377.04896 7.8016035 -4.826083 24.753431 3.4774624 -377.04896 0 1716300 -377.04903 -377.04903 2.4099404 0.0080699385 4.1576024 3.0641489 -377.04903 0 1716400 -377.04904 -377.04904 0.086687825 -0.025309587 0.34367323 -0.058300168 -377.04904 0 1716500 -377.04904 -377.04904 0.7303915 0.74437795 0.87991728 0.56687926 -377.04904 0 1716600 -377.04904 -377.04904 0.020788548 0.025581219 0.019679492 0.017104932 -377.04904 0 1716641 -377.04904 -377.04904 0.00044843219 0.00084965342 0.0004170243 7.8618855e-05 -377.04904 0 Loop time of 1.01063 on 1 procs for 802 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.418507885 -377.049039033 -377.049039033 Force two-norm initial, final = 1.46073 4.66147e-06 Force max component initial, final = 0.685259 1.84902e-06 Final line search alpha, max atom move = 1 1.84902e-06 Iterations, force evaluations = 802 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86643 | 0.86643 | 0.86643 | 0.0 | 85.73 Neigh | 0.054555 | 0.054555 | 0.054555 | 0.0 | 5.40 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 2.13 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.10 Other | | 0.06701 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17428 ave 17428 max 17428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17428 Ave neighs/atom = 150.241 Neighbor list builds = 99 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716641 -376.60318 -376.60318 672.727 144.3837 148.79527 1725.002 -376.60318 0 1716700 -376.81873 -376.81873 4.4495537 21.7445 16.345135 -24.740973 -376.81873 0 1716800 -376.81954 -376.81954 0.86983863 -0.86814063 1.5255697 1.9520868 -376.81954 0 1716900 -376.81956 -376.81956 -0.086564677 -0.60506806 1.0890905 -0.74371644 -376.81956 0 1717000 -376.81956 -376.81956 -0.53811433 -0.50211286 -0.74720753 -0.36502261 -376.81956 0 1717100 -376.81956 -376.81956 -0.0016256923 -0.0029754333 -0.0019095414 7.8977815e-06 -376.81956 0 1717200 -376.81956 -376.81956 -5.2829884e-05 -0.00013626055 -5.9146918e-05 3.6917818e-05 -376.81956 0 1717300 -376.81956 -376.81956 -2.4209321e-08 -3.5851253e-08 -3.6309407e-08 -4.6730331e-10 -376.81956 0 1717400 -376.81956 -376.81956 1.069893e-08 1.311083e-08 4.1211406e-10 1.8573845e-08 -376.81956 0 1717427 -376.81956 -376.81956 7.5435614e-09 -6.8262732e-09 5.6542325e-09 2.3802725e-08 -376.81956 0 Loop time of 0.905308 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.603181946 -376.819555489 -376.819555489 Force two-norm initial, final = 2.71658 3.35708e-11 Force max component initial, final = 2.22569 3.06896e-11 Final line search alpha, max atom move = 1 3.06896e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82217 | 0.82217 | 0.82217 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017696 | 0.017696 | 0.017696 | 0.0 | 1.95 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.11 Other | | 0.06428 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717427 -376.28103 -376.28103 1016.2973 -398.04848 427.87759 3019.0629 -376.28103 0 1717500 -376.48515 -376.48515 -18.768672 -18.197866 -16.547573 -21.560578 -376.48515 0 1717600 -376.48556 -376.48556 -11.311389 -10.35472 -17.132773 -6.4466751 -376.48556 0 1717700 -376.48563 -376.48563 -0.12115271 0.093689007 -0.11712614 -0.34002099 -376.48563 0 1717800 -376.48563 -376.48563 0.0012804748 -0.016333787 0.0032031491 0.016972062 -376.48563 0 1717836 -376.48563 -376.48563 0.0034255149 0.0010261899 0.0045749528 0.0046754022 -376.48563 0 Loop time of 0.480467 on 1 procs for 409 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 = -376.281030292 -376.485634292 -376.485634292 Force two-norm initial, final = 4.30169 8.78116e-06 Force max component initial, final = 3.89909 6.02836e-06 Final line search alpha, max atom move = 1 6.02836e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43799 | 0.43799 | 0.43799 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089347 | 0.0089347 | 0.0089347 | 0.0 | 1.86 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.03298 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 152.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717836 -375.9175 -375.9175 1576.9134 90.550192 848.63875 3791.5512 -375.9175 0 1717900 -376.11392 -376.11392 -197.01568 -110.18411 -167.63298 -313.22994 -376.11392 0 1718000 -376.18861 -376.18861 66.825891 21.783852 22.321992 156.37183 -376.18861 0 1718100 -376.18931 -376.18931 -68.350557 -72.640579 -58.174053 -74.237037 -376.18931 0 1718200 -376.1894 -376.1894 3.816888 3.0697956 6.6490408 1.7318276 -376.1894 0 1718300 -376.1894 -376.1894 -0.046683592 -0.04086981 -0.025338923 -0.073842043 -376.1894 0 1718400 -376.1894 -376.1894 0.0025246089 0.0048142372 0.002218679 0.00054091037 -376.1894 0 1718500 -376.1894 -376.1894 2.8521392e-06 2.3665128e-06 4.5582661e-06 1.6316386e-06 -376.1894 0 1718568 -376.1894 -376.1894 -9.9891296e-08 5.0633646e-08 -1.5109024e-07 -1.9921729e-07 -376.1894 0 Loop time of 0.901262 on 1 procs for 732 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 = -375.917502053 -376.189404344 -376.189404344 Force two-norm initial, final = 5.29175 4.17853e-10 Force max component initial, final = 4.90463 2.58264e-10 Final line search alpha, max atom move = 1 2.58264e-10 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77971 | 0.77971 | 0.77971 | 0.0 | 86.51 Neigh | 0.041606 | 0.041606 | 0.041606 | 0.0 | 4.62 Comm | 0.018548 | 0.018548 | 0.018548 | 0.0 | 2.06 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.11 Other | | 0.06025 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17596 ave 17596 max 17596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17596 Ave neighs/atom = 151.69 Neighbor list builds = 72 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718568 -375.89195 -375.89195 933.05178 -22.153722 500.28906 2321.02 -375.89195 0 1718600 -376.02086 -376.02086 285.58898 415.88014 -15.473816 456.36062 -376.02086 0 1718700 -376.02379 -376.02379 -5.5826901 -12.667427 -5.6594972 1.5788535 -376.02379 0 1718800 -376.02385 -376.02385 -6.580319 -7.9314851 -9.0894072 -2.7200646 -376.02385 0 1718900 -376.02386 -376.02386 -1.4542004 -2.2884586 -1.2965261 -0.77761637 -376.02386 0 1719000 -376.02386 -376.02386 -0.0052756307 -0.003558731 -0.0070290352 -0.005239126 -376.02386 0 1719100 -376.02386 -376.02386 -0.00037176154 -0.00038342306 -0.00043657626 -0.0002952853 -376.02386 0 1719200 -376.02386 -376.02386 -2.5444071e-05 -2.1797357e-05 -2.2066131e-05 -3.2468726e-05 -376.02386 0 1719240 -376.02386 -376.02386 -9.756145e-06 -2.7571957e-05 3.6778045e-07 -2.064258e-06 -376.02386 0 Loop time of 0.788948 on 1 procs for 672 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 = -375.891949645 -376.023859626 -376.023859626 Force two-norm initial, final = 3.40158 3.65084e-08 Force max component initial, final = 3.01217 3.58345e-08 Final line search alpha, max atom move = 1 3.58345e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71538 | 0.71538 | 0.71538 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015519 | 0.015519 | 0.015519 | 0.0 | 1.97 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.10 Other | | 0.0571 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2722 ave 2722 max 2722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719240 -375.80219 -375.80219 951.70893 339.03924 685.10164 1830.9859 -375.80219 0 1719300 -375.91061 -375.91061 -12.349054 7.1502386 0.99536672 -45.192766 -375.91061 0 1719400 -375.91087 -375.91087 -3.8382879 -3.9580886 -6.2698565 -1.2869186 -375.91087 0 1719500 -375.91087 -375.91087 -0.30478189 0.06482454 -0.89171458 -0.087455642 -375.91087 0 1719600 -375.91087 -375.91087 0.037057476 -0.052141894 0.17574431 -0.012429985 -375.91087 0 1719669 -375.91087 -375.91087 -0.0094374535 -0.018763071 -0.0067226083 -0.0028266814 -375.91087 0 Loop time of 0.488072 on 1 procs for 429 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 = -375.802192591 -375.910872401 -375.910872401 Force two-norm initial, final = 2.88338 2.66357e-05 Force max component initial, final = 2.37885 2.43871e-05 Final line search alpha, max atom move = 1 2.43871e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44447 | 0.44447 | 0.44447 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092003 | 0.0092003 | 0.0092003 | 0.0 | 1.89 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.10 Other | | 0.03381 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17542 ave 17542 max 17542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17542 Ave neighs/atom = 151.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719669 -375.70288 -375.70288 948.1306 987.05836 687.02945 1170.304 -375.70288 0 1719700 -375.80614 -375.80614 25.324866 -53.867272 257.38868 -127.54681 -375.80614 0 1719800 -375.81149 -375.81149 -0.12930434 -1.4807743 2.1357018 -1.0428405 -375.81149 0 1719900 -375.81149 -375.81149 0.2508338 0.27463338 -0.84468205 1.3225501 -375.81149 0 1720000 -375.81149 -375.81149 -0.069592114 -0.2894255 -0.36040853 0.4410577 -375.81149 0 1720100 -375.81149 -375.81149 0.00031169471 -0.0048527207 0.001102621 0.0046851839 -375.81149 0 1720200 -375.81149 -375.81149 7.4412249e-06 5.9556382e-06 7.9604651e-06 8.4075712e-06 -375.81149 0 1720300 -375.81149 -375.81149 5.6700446e-09 1.4896442e-08 -5.6384551e-09 7.7521466e-09 -375.81149 0 1720333 -375.81149 -375.81149 -1.67547e-09 -4.3388013e-09 -1.0335528e-09 3.4594414e-10 -375.81149 0 Loop time of 0.78358 on 1 procs for 664 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 = -375.702878521 -375.81149443 -375.81149443 Force two-norm initial, final = 2.44015 1.92027e-11 Force max component initial, final = 1.52299 5.63778e-12 Final line search alpha, max atom move = 1 5.63778e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71254 | 0.71254 | 0.71254 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014826 | 0.014826 | 0.014826 | 0.0 | 1.89 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.10 Other | | 0.05526 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17514 ave 17514 max 17514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17514 Ave neighs/atom = 150.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720333 -375.54517 -375.54517 880.9546 1708.9854 472.85622 461.02218 -375.54517 0 1720400 -375.66706 -375.66706 -10.186375 -192.65553 114.69352 47.402884 -375.66706 0 1720500 -375.66868 -375.66868 24.183582 29.476068 14.02724 29.047439 -375.66868 0 1720600 -375.66884 -375.66884 1.1356236 6.7096099 0.63078842 -3.9335276 -375.66884 0 1720700 -375.66885 -375.66885 6.9634263 5.6446399 11.339155 3.9064841 -375.66885 0 1720800 -375.66885 -375.66885 -0.0074064142 -0.015488087 0.0073233334 -0.01405449 -375.66885 0 1720861 -375.66885 -375.66885 0.00042781924 0.0010736515 6.4562581e-05 0.0001452437 -375.66885 0 Loop time of 0.618235 on 1 procs for 528 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 = -375.545167881 -375.66884991 -375.66884991 Force two-norm initial, final = 2.58035 1.43946e-06 Force max component initial, final = 2.22783 1.39596e-06 Final line search alpha, max atom move = 1 1.39596e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5503 | 0.5503 | 0.5503 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014763 | 0.014763 | 0.014763 | 0.0 | 2.39 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.10 Other | | 0.05244 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 151.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720861 -375.31855 -375.31855 938.32595 2145.1425 340.55956 329.27574 -375.31855 0 1720900 -375.48802 -375.48802 -10.026637 -57.968724 -71.599513 99.488326 -375.48802 0 1721000 -375.49627 -375.49627 63.582836 16.793283 63.657557 110.29767 -375.49627 0 1721100 -375.49693 -375.49693 -5.0898975 0.86309166 -5.6329917 -10.499793 -375.49693 0 1721200 -375.49694 -375.49694 -0.19854455 -0.69277434 -0.48773207 0.58487275 -375.49694 0 1721284 -375.49694 -375.49694 0.0011636797 0.002503432 0.0023411285 -0.0013535214 -375.49694 0 Loop time of 0.489891 on 1 procs for 423 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 = -375.31854753 -375.496944586 -375.496944586 Force two-norm initial, final = 3.08096 6.20989e-06 Force max component initial, final = 2.79902 3.2585e-06 Final line search alpha, max atom move = 1 3.2585e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44562 | 0.44562 | 0.44562 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095403 | 0.0095403 | 0.0095403 | 0.0 | 1.95 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.10 Other | | 0.03414 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17586 ave 17586 max 17586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17586 Ave neighs/atom = 151.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721284 -375.15534 -375.15534 679.89339 1691.9289 85.923074 261.82817 -375.15534 0 1721300 -375.36775 -375.36775 -190.98669 215.50789 -378.12046 -410.3475 -375.36775 0 1721400 -375.39508 -375.39508 6.5328612 22.333087 -11.919761 9.1852579 -375.39508 0 1721500 -375.39567 -375.39567 -2.487406 -1.3462481 -3.2958557 -2.8201141 -375.39567 0 1721600 -375.39569 -375.39569 -4.7878842 -6.0348868 -4.5689667 -3.7597991 -375.39569 0 1721700 -375.3957 -375.3957 -0.0017276038 0.0028670101 -0.0031437159 -0.0049061056 -375.3957 0 1721800 -375.3957 -375.3957 -0.00017355908 -5.7162632e-05 -0.00025624532 -0.00020726927 -375.3957 0 1721899 -375.3957 -375.3957 1.1528066e-07 2.7991384e-07 7.6044668e-07 -6.9451855e-07 -375.3957 0 Loop time of 0.736803 on 1 procs for 615 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 = -375.155340467 -375.395695197 -375.395695197 Force two-norm initial, final = 2.69822 1.43804e-09 Force max component initial, final = 2.20818 9.92754e-10 Final line search alpha, max atom move = 1 9.92754e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6607 | 0.6607 | 0.6607 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023342 | 0.023342 | 0.023342 | 0.0 | 3.17 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.10 Other | | 0.05188 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 151.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721899 -375.11573 -375.11573 91.934103 341.90098 -175.58073 109.48206 -375.11573 0 1721900 -375.13323 -375.13323 -2138.421 -3447.3585 -303.19139 -2664.713 -375.13323 0 1722000 -375.31695 -375.31695 -243.66157 -200.59517 -386.26462 -144.12492 -375.31695 0 1722100 -375.31826 -375.31826 -47.709024 -61.157151 -54.392163 -27.577757 -375.31826 0 1722200 -375.31839 -375.31839 -2.5290093 2.3422325 -5.2094017 -4.7198589 -375.31839 0 1722300 -375.31839 -375.31839 0.053190293 -0.69937342 -0.59563446 1.4545788 -375.31839 0 1722400 -375.31839 -375.31839 0.017311117 0.006342546 0.052869298 -0.0072784928 -375.31839 0 1722500 -375.31839 -375.31839 0.040994048 0.03976763 0.040821181 0.042393334 -375.31839 0 1722539 -375.31839 -375.31839 -0.0065916513 -0.0018595353 -0.0093059344 -0.0086094841 -375.31839 0 Loop time of 0.747725 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.115728354 -375.31839077 -375.31839077 Force two-norm initial, final = 1.76334 1.95175e-05 Force max component initial, final = 1.08542 1.21455e-05 Final line search alpha, max atom move = 1 1.21455e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67048 | 0.67048 | 0.67048 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 2.16 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.10 Other | | 0.06028 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2671 ave 2671 max 2671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17514 ave 17514 max 17514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17514 Ave neighs/atom = 150.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722539 -375.10952 -375.10952 -250.44308 -323.86144 -151.31011 -276.1577 -375.10952 0 1722600 -375.2873 -375.2873 -13.54706 -9.5399707 -20.790069 -10.311139 -375.2873 0 1722700 -375.28983 -375.28983 -6.5772745 -8.31724 4.589198 -16.003782 -375.28983 0 1722800 -375.29034 -375.29034 5.1449595 -1.495311 12.764395 4.1657941 -375.29034 0 1722900 -375.29039 -375.29039 -2.7666512 -1.6051566 -3.5978086 -3.0969884 -375.29039 0 1723000 -375.29039 -375.29039 0.037182146 0.17730545 0.18756181 -0.25332082 -375.29039 0 1723100 -375.29039 -375.29039 0.027110802 0.022170595 0.014508007 0.044653805 -375.29039 0 Loop time of 0.64681 on 1 procs for 561 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 = -375.109517044 -375.290386756 -375.290386756 Force two-norm initial, final = 1.84458 6.8274e-05 Force max component initial, final = 1.11418 5.81547e-05 Final line search alpha, max atom move = 1 5.81547e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5868 | 0.5868 | 0.5868 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012679 | 0.012679 | 0.012679 | 0.0 | 1.96 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.11 Other | | 0.04653 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17480 ave 17480 max 17480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17480 Ave neighs/atom = 150.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723100 -375.1064 -375.1064 194.26711 296.24977 -192.4389 478.99045 -375.1064 0 1723200 -375.24899 -375.24899 24.134679 20.318811 32.730127 19.355099 -375.24899 0 1723300 -375.24966 -375.24966 -8.8064819 -8.8267849 -14.645458 -2.9472029 -375.24966 0 1723400 -375.24976 -375.24976 -1.3708237 -0.30749337 -0.94558862 -2.859389 -375.24976 0 1723500 -375.24976 -375.24976 0.30749386 0.27525514 0.35698855 0.29023788 -375.24976 0 1723600 -375.24976 -375.24976 -0.00013023863 -0.00087589488 0.0012021002 -0.00071692123 -375.24976 0 1723700 -375.24976 -375.24976 -1.9715466e-05 -0.000561257 0.00020939037 0.00029272024 -375.24976 0 1723800 -375.24976 -375.24976 -5.4733326e-07 -9.6980018e-07 3.7673719e-06 -4.4395715e-06 -375.24976 0 1723900 -375.24976 -375.24976 3.1432947e-09 5.9864077e-09 -5.7245242e-09 9.1680008e-09 -375.24976 0 1723937 -375.24976 -375.24976 4.4503789e-09 3.2374009e-09 7.148412e-09 2.9653238e-09 -375.24976 0 Loop time of 0.987177 on 1 procs for 837 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 = -375.106399124 -375.249758317 -375.249758317 Force two-norm initial, final = 1.79743 1.21175e-11 Force max component initial, final = 0.980209 9.3438e-12 Final line search alpha, max atom move = 1 9.3438e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88655 | 0.88655 | 0.88655 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018435 | 0.018435 | 0.018435 | 0.0 | 1.87 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.10 Other | | 0.08103 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17508 ave 17508 max 17508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17508 Ave neighs/atom = 150.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723937 -375.03898 -375.03898 231.41941 274.47364 -412.41574 832.20033 -375.03898 0 1724000 -375.18988 -375.18988 -129.04564 -217.47788 -55.340354 -114.31869 -375.18988 0 1724100 -375.1926 -375.1926 -36.389749 -46.917435 -35.870108 -26.381706 -375.1926 0 1724200 -375.19281 -375.19281 0.31075154 3.8850864 1.4042714 -4.3571032 -375.19281 0 1724300 -375.19286 -375.19286 0.060475405 0.081415536 0.019759936 0.080250743 -375.19286 0 1724400 -375.19286 -375.19286 -0.0061002426 -0.0079906285 -0.010042522 -0.00026757696 -375.19286 0 1724437 -375.19286 -375.19286 0.0029145963 -0.0043756773 0.010479918 0.0026395486 -375.19286 0 Loop time of 0.594592 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.038981741 -375.192856804 -375.192856804 Force two-norm initial, final = 2.02636 1.56031e-05 Force max component initial, final = 1.08822 1.37163e-05 Final line search alpha, max atom move = 1 1.37163e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53486 | 0.53486 | 0.53486 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011393 | 0.011393 | 0.011393 | 0.0 | 1.92 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.10 Other | | 0.04763 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17494 ave 17494 max 17494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17494 Ave neighs/atom = 150.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724437 -374.98946 -374.98946 134.21464 120.51357 -554.20862 836.33897 -374.98946 0 1724500 -375.12587 -375.12587 78.241929 112.40843 87.102054 35.215304 -375.12587 0 1724600 -375.37658 -375.37658 124.30982 -570.42336 662.84374 280.50908 -375.37658 0 1724700 -375.49154 -375.49154 -4.7446137 18.307772 21.573791 -54.115404 -375.49154 0 1724800 -375.49252 -375.49252 3.6145136 5.3877818 3.3212016 2.1345573 -375.49252 0 1724900 -375.49259 -375.49259 1.3617649 2.7640707 5.1402465 -3.8190225 -375.49259 0 1725000 -375.49259 -375.49259 1.0120802 0.9371375 0.21079288 1.8883104 -375.49259 0 1725100 -375.49259 -375.49259 0.55590697 0.79859114 0.037365256 0.83176452 -375.49259 0 1725200 -375.49259 -375.49259 -0.25683371 -0.30076398 -0.18110769 -0.28862945 -375.49259 0 1725254 -375.49259 -375.49259 0.00045791657 0.0051012984 -0.0070255335 0.0032979848 -375.49259 0 Loop time of 0.983641 on 1 procs for 817 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 = -374.989458603 -375.492594818 -375.492594818 Force two-norm initial, final = 1.9451 2.68707e-05 Force max component initial, final = 1.09494 9.10615e-06 Final line search alpha, max atom move = 1 9.10615e-06 Iterations, force evaluations = 817 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87133 | 0.87133 | 0.87133 | 0.0 | 88.58 Neigh | 0.024606 | 0.024606 | 0.024606 | 0.0 | 2.50 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 2.03 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.10 Other | | 0.06659 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2687 ave 2687 max 2687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17670 ave 17670 max 17670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17670 Ave neighs/atom = 152.328 Neighbor list builds = 47 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725254 -375.56505 -375.56505 -7.2548707 751.09662 -417.59154 -355.26969 -375.56505 0 1725300 -375.73908 -375.73908 253.05229 171.24537 436.5959 151.31561 -375.73908 0 1725400 -375.74947 -375.74947 15.478268 -43.696811 41.03949 49.092126 -375.74947 0 1725500 -375.75001 -375.75001 9.8114093 8.9731255 14.814029 5.6470735 -375.75001 0 1725600 -375.75002 -375.75002 -1.093911 -4.5061197 1.6507304 -0.42634382 -375.75002 0 1725700 -375.75002 -375.75002 -0.0054679159 -0.0057407316 -0.026597324 0.015934308 -375.75002 0 1725800 -375.75002 -375.75002 -0.0044564662 -0.001977795 0.00012593235 -0.011517536 -375.75002 0 1725900 -375.75002 -375.75002 -0.0011142679 0.0024696069 -0.0078794305 0.0020670198 -375.75002 0 1726000 -375.75002 -375.75002 -0.00021623061 -0.00051957011 -1.8172628e-05 -0.00011094908 -375.75002 0 1726052 -375.75002 -375.75002 1.3613932e-07 -1.7674058e-06 1.1300153e-06 1.0458085e-06 -375.75002 0 Loop time of 0.929683 on 1 procs for 798 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 = -375.565051157 -375.750021894 -375.750021894 Force two-norm initial, final = 2.00168 1.38701e-08 Force max component initial, final = 0.972844 4.01578e-09 Final line search alpha, max atom move = 1 4.01578e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84059 | 0.84059 | 0.84059 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 1.88 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.12 Other | | 0.07034 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17646 ave 17646 max 17646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17646 Ave neighs/atom = 152.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726052 -375.7894 -375.7894 250.38552 578.91874 -188.33701 360.57483 -375.7894 0 1726100 -375.99787 -375.99787 -226.20608 156.78309 -385.85809 -449.54323 -375.99787 0 1726200 -376.00643 -376.00643 -40.383932 -65.037993 -3.1372381 -52.976564 -376.00643 0 1726300 -376.00706 -376.00706 -0.45614676 -2.9614644 0.75613399 0.83689017 -376.00706 0 1726400 -376.00706 -376.00706 -0.3078931 -0.33547438 -0.47772393 -0.11048098 -376.00706 0 1726500 -376.00706 -376.00706 0.24152324 0.26074128 0.43514566 0.028682798 -376.00706 0 1726600 -376.00706 -376.00706 0.0016247313 8.4997846e-05 0.0022941159 0.0024950802 -376.00706 0 1726689 -376.00706 -376.00706 -0.0003015797 -0.00066252835 -0.003307347 0.0030651362 -376.00706 0 Loop time of 0.773267 on 1 procs for 637 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 = -375.78939724 -376.0070617 -376.0070617 Force two-norm initial, final = 1.86783 6.03187e-06 Force max component initial, final = 0.74902 4.28178e-06 Final line search alpha, max atom move = 1 4.28178e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70347 | 0.70347 | 0.70347 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016724 | 0.016724 | 0.016724 | 0.0 | 2.16 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.11 Other | | 0.05212 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2665 ave 2665 max 2665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726689 -376.08535 -376.08535 -12.064132 -366.64772 -85.650789 416.10611 -376.08535 0 1726700 -376.24694 -376.24694 -79.312743 -87.540132 -255.28519 104.88709 -376.24694 0 1726800 -376.28623 -376.28623 -34.312574 -8.7556155 -40.8699 -53.312205 -376.28623 0 1726900 -376.28719 -376.28719 22.798004 38.240504 20.763374 9.3901329 -376.28719 0 1727000 -376.28724 -376.28724 0.068352983 -0.011897388 -0.10035506 0.3173114 -376.28724 0 1727100 -376.28724 -376.28724 -0.003440558 0.0076044058 -0.010791116 -0.0071349636 -376.28724 0 1727200 -376.28724 -376.28724 7.6972764e-05 -5.0172126e-06 -8.4587097e-05 0.0003205226 -376.28724 0 1727300 -376.28724 -376.28724 2.0564798e-06 3.6681637e-06 3.8080724e-06 -1.3067968e-06 -376.28724 0 1727316 -376.28724 -376.28724 -2.2921907e-08 -1.8679438e-07 8.0686416e-07 -6.888355e-07 -376.28724 0 Loop time of 0.742063 on 1 procs for 627 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 = -376.085345891 -376.287239507 -376.287239507 Force two-norm initial, final = 1.62618 1.59068e-09 Force max component initial, final = 0.53811 1.04343e-09 Final line search alpha, max atom move = 1 1.04343e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67504 | 0.67504 | 0.67504 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014336 | 0.014336 | 0.014336 | 0.0 | 1.93 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.10 Other | | 0.05177 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17638 ave 17638 max 17638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17638 Ave neighs/atom = 152.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727316 -376.33544 -376.33544 -189.29015 -1239.8519 -91.592697 763.57414 -376.33544 0 1727400 -376.48761 -376.48761 -53.619387 -232.80644 130.07218 -58.123907 -376.48761 0 1727500 -376.49118 -376.49118 4.7762243 8.3974047 5.8757662 0.055502023 -376.49118 0 1727600 -376.49151 -376.49151 -0.65913257 -0.99769508 -1.2344289 0.25472625 -376.49151 0 1727700 -376.49157 -376.49157 -1.775288 1.5600392 -1.0521992 -5.8337039 -376.49157 0 1727800 -376.49157 -376.49157 -0.43372284 -0.75471331 -1.188832 0.64237682 -376.49157 0 1727900 -376.49157 -376.49157 -0.16568668 -0.12562055 0.054816055 -0.42625554 -376.49157 0 1728000 -376.49157 -376.49157 -0.032865592 -0.01956742 -0.061328224 -0.017701133 -376.49157 0 1728100 -376.49157 -376.49157 0.00058906652 0.00058142349 -0.00042295474 0.0016087308 -376.49157 0 1728184 -376.49157 -376.49157 -4.2252867e-06 -4.421879e-05 1.7256704e-05 1.4286227e-05 -376.49157 0 Loop time of 1.02458 on 1 procs for 868 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 = -376.335442785 -376.491568786 -376.491568786 Force two-norm initial, final = 2.20972 7.89189e-08 Force max component initial, final = 1.6024 5.73125e-08 Final line search alpha, max atom move = 1 5.73125e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93244 | 0.93244 | 0.93244 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019718 | 0.019718 | 0.019718 | 0.0 | 1.92 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.10 Other | | 0.07121 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2687 ave 2687 max 2687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17672 ave 17672 max 17672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17672 Ave neighs/atom = 152.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728184 -376.4785 -376.4785 -230.68996 -1320.5464 7.1460597 621.33051 -376.4785 0 1728200 -376.55883 -376.55883 -1151.0236 -729.45406 -1676.3897 -1047.2272 -376.55883 0 1728300 -376.56556 -376.56556 2.9684976 13.084992 -0.040172861 -4.1393262 -376.56556 0 1728400 -376.56565 -376.56565 -0.75227785 -0.80875299 -0.88232199 -0.56575855 -376.56565 0 1728500 -376.56565 -376.56565 -0.10180414 0.21345374 -0.15461753 -0.36424861 -376.56565 0 1728600 -376.56565 -376.56565 -0.003505113 0.0098264418 -0.031267986 0.010926205 -376.56565 0 1728700 -376.56565 -376.56565 -0.0098477862 -0.0077057407 -0.0091092268 -0.012728391 -376.56565 0 1728766 -376.56565 -376.56565 -5.9579717e-05 -6.5084407e-05 -0.00074954559 0.00063589085 -376.56565 0 Loop time of 0.698715 on 1 procs for 582 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 = -376.478495545 -376.565650096 -376.565650096 Force two-norm initial, final = 2.06607 1.72519e-06 Force max component initial, final = 1.70761 9.68039e-07 Final line search alpha, max atom move = 1 9.68039e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63656 | 0.63656 | 0.63656 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013269 | 0.013269 | 0.013269 | 0.0 | 1.90 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.10 Other | | 0.04808 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728766 -376.52332 -376.52332 -410.20179 -1170.6302 77.787087 -137.76228 -376.52332 0 1728800 -376.59462 -376.59462 -245.99686 -365.42828 66.550499 -439.11279 -376.59462 0 1728900 -376.604 -376.604 -21.269298 -31.567006 -22.93148 -9.3094065 -376.604 0 1729000 -376.60453 -376.60453 7.4190053 8.2752282 8.9311406 5.0506472 -376.60453 0 1729100 -376.60454 -376.60454 -1.7920242 -0.75704223 -2.9488893 -1.6701409 -376.60454 0 1729200 -376.60454 -376.60454 -0.0034301683 -0.006327741 -0.0078624272 0.0038996634 -376.60454 0 1729253 -376.60454 -376.60454 0.0025703485 0.003889777 -0.00033658547 0.0041578539 -376.60454 0 Loop time of 0.572892 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 = -376.523324298 -376.604536647 -376.604536647 Force two-norm initial, final = 1.71566 9.09422e-06 Force max component initial, final = 1.51237 5.3553e-06 Final line search alpha, max atom move = 1 5.3553e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52033 | 0.52033 | 0.52033 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011208 | 0.011208 | 0.011208 | 0.0 | 1.96 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.10 Other | | 0.04064 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2716 ave 2716 max 2716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 152.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729253 -376.65813 -376.65813 -404.58882 -675.52618 7.0173356 -545.25762 -376.65813 0 1729300 -376.72804 -376.72804 103.92335 216.9339 75.225409 19.610742 -376.72804 0 1729400 -376.73223 -376.73223 4.4232424 -4.1656563 6.0681211 11.367262 -376.73223 0 1729500 -376.73241 -376.73241 -10.611885 -6.6611271 -14.444964 -10.729565 -376.73241 0 1729600 -376.73241 -376.73241 0.85738808 1.4566768 0.87890058 0.23658684 -376.73241 0 1729700 -376.73241 -376.73241 -0.094041633 0.16722195 -0.26988183 -0.17946502 -376.73241 0 1729800 -376.73241 -376.73241 -0.045329284 0.032010811 -0.070086319 -0.097912344 -376.73241 0 1729900 -376.73241 -376.73241 -0.035583864 0.049785191 -0.091508177 -0.065028606 -376.73241 0 1730000 -376.73241 -376.73241 0.025862374 0.050208433 0.0821142 -0.05473551 -376.73241 0 1730100 -376.73241 -376.73241 0.00012674617 0.00049409678 -0.00053202889 0.00041817063 -376.73241 0 1730200 -376.73241 -376.73241 -2.5808189e-06 4.3699305e-06 3.1446389e-06 -1.5257026e-05 -376.73241 0 1730300 -376.73241 -376.73241 8.3174993e-08 7.3313035e-08 8.2614194e-08 9.359775e-08 -376.73241 0 1730390 -376.73241 -376.73241 5.5015002e-09 4.8939512e-09 1.304901e-08 -1.4384606e-09 -376.73241 0 Loop time of 1.32695 on 1 procs for 1137 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 = -376.658125141 -376.732410431 -376.732410431 Force two-norm initial, final = 1.42932 1.92372e-11 Force max component initial, final = 0.870353 1.67578e-11 Final line search alpha, max atom move = 1 1.67578e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2046 | 1.2046 | 1.2046 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025695 | 0.025695 | 0.025695 | 0.0 | 1.94 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.11 Other | | 0.09494 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17718 ave 17718 max 17718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17718 Ave neighs/atom = 152.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730390 -376.92441 -376.92441 -530.47873 -55.306453 -70.050952 -1466.0788 -376.92441 0 1730400 -376.97956 -376.97956 259.95492 345.00397 59.511859 375.34892 -376.97956 0 1730500 -377.00398 -377.00398 -8.4409711 30.953888 -52.242622 -4.0341794 -377.00398 0 1730600 -377.00482 -377.00482 -7.8599259 -20.47609 -9.1763266 6.0726393 -377.00482 0 1730700 -377.00485 -377.00485 2.5140193 5.2577195 -0.91829122 3.2026296 -377.00485 0 1730800 -377.00486 -377.00486 0.15302997 0.11805574 0.61894548 -0.27791129 -377.00486 0 1730900 -377.00486 -377.00486 0.10134208 0.15496899 0.087461525 0.061595726 -377.00486 0 1731000 -377.00486 -377.00486 0.094075663 0.038074089 0.17925768 0.064895225 -377.00486 0 1731100 -377.00486 -377.00486 0.011077062 0.21767533 -3.1987177e-05 -0.18441216 -377.00486 0 1731200 -377.00486 -377.00486 -1.5337643e-05 8.7710503e-05 0.00034921447 -0.0004829379 -377.00486 0 1731300 -377.00486 -377.00486 7.7470783e-07 2.399191e-07 1.0811415e-06 1.0030629e-06 -377.00486 0 1731377 -377.00486 -377.00486 1.1432473e-09 3.0154903e-09 3.7907907e-10 3.5172508e-11 -377.00486 0 Loop time of 1.15845 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 = -376.924408169 -377.004858649 -377.004858649 Force two-norm initial, final = 2.09638 4.91089e-12 Force max component initial, final = 1.88379 3.86035e-12 Final line search alpha, max atom move = 1 3.86035e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 1.97 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.11 Other | | 0.08161 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17828 ave 17828 max 17828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17828 Ave neighs/atom = 153.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731377 -377.2442 -377.2442 -134.09459 1624.1415 -45.637175 -1980.7881 -377.2442 0 1731400 -377.32274 -377.32274 -66.055657 -19.364018 -244.75569 65.952738 -377.32274 0 1731500 -377.33444 -377.33444 48.539566 -0.25886494 91.873108 54.004456 -377.33444 0 1731600 -377.3348 -377.3348 5.7989629 10.506004 6.9644966 -0.073612025 -377.3348 0 1731700 -377.33482 -377.33482 1.99863 1.7438593 1.8543761 2.3976547 -377.33482 0 1731800 -377.33482 -377.33482 -0.092627892 -0.57039452 0.2883659 0.0041449448 -377.33482 0 1731900 -377.33482 -377.33482 -0.0038454335 -0.0034414778 -0.0059953759 -0.0020994467 -377.33482 0 1732000 -377.33482 -377.33482 -1.1090983e-05 -1.1884071e-05 -8.6396693e-06 -1.2749208e-05 -377.33482 0 1732054 -377.33482 -377.33482 -1.0226532e-06 -6.5086337e-07 -1.1091089e-06 -1.3079873e-06 -377.33482 0 Loop time of 0.855099 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.244198821 -377.334824407 -377.334824407 Force two-norm initial, final = 3.41764 2.35723e-09 Force max component initial, final = 2.53846 1.68487e-09 Final line search alpha, max atom move = 1 1.68487e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74953 | 0.74953 | 0.74953 | 0.0 | 87.65 Neigh | 0.031417 | 0.031417 | 0.031417 | 0.0 | 3.67 Comm | 0.017086 | 0.017086 | 0.017086 | 0.0 | 2.00 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.10 Other | | 0.05606 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 154.5 Neighbor list builds = 60 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732054 -377.48248 -377.48248 -102.23777 2326.7964 34.945444 -2668.4552 -377.48248 0 1732100 -377.63315 -377.63315 -219.17034 -267.08046 -182.43379 -207.99677 -377.63315 0 1732200 -377.64015 -377.64015 -4.3961185 -10.133089 12.391705 -15.446971 -377.64015 0 1732300 -377.64038 -377.64038 5.6003549 11.565271 8.1788641 -2.94307 -377.64038 0 1732400 -377.64041 -377.64041 0.61697062 2.2434684 1.0460605 -1.438617 -377.64041 0 1732500 -377.64041 -377.64041 -0.0061988912 -0.0054576785 0.0067432528 -0.019882248 -377.64041 0 1732600 -377.64041 -377.64041 -0.00087675989 -0.00078655407 -0.0010962126 -0.00074751299 -377.64041 0 1732653 -377.64041 -377.64041 -1.7032062e-05 -3.4694755e-05 -3.6775446e-05 2.0374013e-05 -377.64041 0 Loop time of 0.758073 on 1 procs for 599 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 = -377.482480133 -377.640412103 -377.640412103 Force two-norm initial, final = 4.6581 7.55976e-08 Force max component initial, final = 3.41448 4.6966e-08 Final line search alpha, max atom move = 1 4.6966e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64928 | 0.64928 | 0.64928 | 0.0 | 85.65 Neigh | 0.040681 | 0.040681 | 0.040681 | 0.0 | 5.37 Comm | 0.016595 | 0.016595 | 0.016595 | 0.0 | 2.19 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.10 Other | | 0.05059 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18126 ave 18126 max 18126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18126 Ave neighs/atom = 156.259 Neighbor list builds = 75 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732653 -377.60547 -377.60547 379.01624 2820.355 114.30403 -1797.6103 -377.60547 0 1732700 -377.81126 -377.81126 -220.24537 -342.24749 -124.42485 -194.06378 -377.81126 0 1732800 -377.82497 -377.82497 -115.21747 -245.03604 -150.31038 49.693994 -377.82497 0 1732900 -377.82576 -377.82576 -4.4689842 3.0128006 -0.17290873 -16.246845 -377.82576 0 1733000 -377.82576 -377.82576 -0.13576589 -0.36494094 -0.11125284 0.068896119 -377.82576 0 1733100 -377.82576 -377.82576 0.013451911 0.008230918 0.022175577 0.0099492378 -377.82576 0 1733200 -377.82576 -377.82576 8.030747e-06 0.00014021224 -2.6227403e-05 -8.9892592e-05 -377.82576 0 1733300 -377.82576 -377.82576 -2.0463611e-05 -5.0708022e-06 -3.6937134e-05 -1.9382896e-05 -377.82576 0 1733400 -377.82576 -377.82576 3.6148932e-08 2.283361e-08 1.1405918e-07 -2.8445993e-08 -377.82576 0 1733475 -377.82576 -377.82576 -1.0042048e-08 -1.1320223e-08 -1.0426633e-08 -8.3792877e-09 -377.82576 0 Loop time of 0.971465 on 1 procs for 822 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 = -377.605473748 -377.825763749 -377.825763749 Force two-norm initial, final = 4.45405 2.35181e-11 Force max component initial, final = 3.60538 1.44523e-11 Final line search alpha, max atom move = 1 1.44523e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8828 | 0.8828 | 0.8828 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018546 | 0.018546 | 0.018546 | 0.0 | 1.91 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.10 Other | | 0.069 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2692 ave 2692 max 2692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17920 ave 17920 max 17920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17920 Ave neighs/atom = 154.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733475 -377.72701 -377.72701 133.68183 92.472832 -11.358083 319.93073 -377.72701 0 1733500 -377.73126 -377.73126 90.078956 79.680955 103.06604 87.489873 -377.73126 0 1733600 -377.73145 -377.73145 -0.74966998 -2.677244 5.0968527 -4.6686186 -377.73145 0 1733700 -377.73145 -377.73145 -0.31933048 0.067244193 -0.53915349 -0.48608215 -377.73145 0 1733800 -377.73145 -377.73145 -0.18205239 -0.013189299 -0.1259339 -0.40703397 -377.73145 0 1733900 -377.73145 -377.73145 0.0125723 0.080870269 -0.024348685 -0.018804684 -377.73145 0 1734000 -377.73145 -377.73145 0.0031056328 0.00081602078 0.0070249269 0.0014759507 -377.73145 0 Loop time of 0.636453 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.727011247 -377.731447713 -377.731447713 Force two-norm initial, final = 0.502083 1.02498e-05 Force max component initial, final = 0.409424 8.99466e-06 Final line search alpha, max atom move = 1 8.99466e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57733 | 0.57733 | 0.57733 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011452 | 0.011452 | 0.011452 | 0.0 | 1.80 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.10 Other | | 0.04692 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734000 -377.53523 -377.53523 1018.8578 2963.4904 610.23407 -517.15118 -377.53523 0 1734100 -377.74633 -377.74633 36.448454 38.186306 39.020234 32.138822 -377.74633 0 1734200 -377.7481 -377.7481 3.8726031 7.3436065 2.2575957 2.016607 -377.7481 0 1734300 -377.74822 -377.74822 5.4003245 4.1039728 4.2301676 7.8668331 -377.74822 0 1734400 -377.74822 -377.74822 -0.040509953 -0.01210727 -0.040365442 -0.069057146 -377.74822 0 1734500 -377.74822 -377.74822 -0.0016285398 -0.010584038 -0.00049619498 0.0061946134 -377.74822 0 1734600 -377.74822 -377.74822 -5.5645852e-05 -3.8078439e-05 -8.7140755e-05 -4.171836e-05 -377.74822 0 1734700 -377.74822 -377.74822 -9.0346745e-08 1.733305e-06 -5.6733256e-07 -1.4370126e-06 -377.74822 0 1734800 -377.74822 -377.74822 -2.7601533e-09 1.0817656e-08 8.1858405e-09 -2.7283957e-08 -377.74822 0 1734806 -377.74822 -377.74822 9.3721418e-10 8.4240008e-10 3.5541221e-09 -1.5848797e-09 -377.74822 0 Loop time of 0.946652 on 1 procs for 806 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 = -377.535231594 -377.748222629 -377.748222629 Force two-norm initial, final = 4.1618 1.26235e-11 Force max component initial, final = 3.79335 4.55929e-12 Final line search alpha, max atom move = 1 4.55929e-12 Iterations, force evaluations = 806 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86187 | 0.86187 | 0.86187 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018429 | 0.018429 | 0.018429 | 0.0 | 1.95 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.10 Other | | 0.06522 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17896 ave 17896 max 17896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17896 Ave neighs/atom = 154.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734806 -377.24667 -377.24667 1591.4561 2458.9316 1273.9179 1041.5189 -377.24667 0 1734900 -377.49709 -377.49709 -5.8286126 8.5251238 -9.5781703 -16.432791 -377.49709 0 1735000 -377.49723 -377.49723 1.8620739 1.0382637 2.892736 1.6552218 -377.49723 0 1735100 -377.49724 -377.49724 0.69343543 1.2561817 0.92744331 -0.10331871 -377.49724 0 1735200 -377.49724 -377.49724 0.87810441 2.5232203 -1.6787823 1.7898752 -377.49724 0 1735300 -377.49724 -377.49724 -0.026613496 -0.036666377 -0.040811632 -0.0023624804 -377.49724 0 1735400 -377.49724 -377.49724 3.779631e-06 0.00042481763 -0.00059400223 0.0001805235 -377.49724 0 1735500 -377.49724 -377.49724 1.8866804e-06 1.8451645e-06 -6.8852533e-07 4.5034022e-06 -377.49724 0 1735600 -377.49724 -377.49724 -5.0812191e-08 6.1121165e-08 -1.3671972e-07 -7.683802e-08 -377.49724 0 1735625 -377.49724 -377.49724 -2.1625156e-09 -1.4645557e-09 -2.4840254e-09 -2.5389657e-09 -377.49724 0 Loop time of 0.968223 on 1 procs for 819 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 = -377.246673643 -377.497242703 -377.497242703 Force two-norm initial, final = 4.11801 9.96712e-12 Force max component initial, final = 3.15425 3.6549e-12 Final line search alpha, max atom move = 1 3.6549e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88407 | 0.88407 | 0.88407 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017971 | 0.017971 | 0.017971 | 0.0 | 1.86 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.10 Other | | 0.06507 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17878 ave 17878 max 17878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17878 Ave neighs/atom = 154.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735625 -376.68984 -376.68984 2078.0748 1748.6384 1908.0542 2577.5318 -376.68984 0 1735700 -377.03621 -377.03621 59.567572 -133.41156 126.81304 185.30123 -377.03621 0 1735800 -377.04769 -377.04769 29.879105 25.793057 6.5614101 57.282847 -377.04769 0 1735900 -377.04778 -377.04778 -17.535594 -19.968298 -15.668022 -16.970461 -377.04778 0 1736000 -377.04779 -377.04779 -1.2638462 0.2554323 -0.97976184 -3.0672089 -377.04779 0 1736100 -377.04779 -377.04779 0.056025425 -0.14383434 0.16811134 0.14379928 -377.04779 0 1736200 -377.04779 -377.04779 0.06714779 0.023544595 0.0836924 0.094206375 -377.04779 0 1736300 -377.04779 -377.04779 0.0041448107 0.016143708 0.00066828687 -0.0043775626 -377.04779 0 1736318 -377.04779 -377.04779 0.018574251 0.0084901513 0.039032491 0.0082001105 -377.04779 0 Loop time of 0.802518 on 1 procs for 693 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 = -376.689837216 -377.047794551 -377.047794551 Force two-norm initial, final = 5.12646 5.37753e-05 Force max component initial, final = 3.31138 5.01916e-05 Final line search alpha, max atom move = 1 5.01916e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73001 | 0.73001 | 0.73001 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014906 | 0.014906 | 0.014906 | 0.0 | 1.86 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.12 Other | | 0.05653 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17890 ave 17890 max 17890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17890 Ave neighs/atom = 154.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736318 -376.25594 -376.25594 2392.0826 1150.5577 1885.3296 4140.3605 -376.25594 0 1736400 -376.6599 -376.6599 -611.24083 -554.1074 -525.94549 -753.66961 -376.6599 0 1736500 -376.66874 -376.66874 -6.1314148 89.409916 -3.9569914 -103.84717 -376.66874 0 1736600 -376.66977 -376.66977 43.963027 37.750602 38.992408 55.14607 -376.66977 0 1736700 -376.66987 -376.66987 -0.24991995 -0.23037218 -0.6257287 0.10634103 -376.66987 0 1736800 -376.66988 -376.66988 -0.19996086 -0.18684893 -0.21293552 -0.20009814 -376.66988 0 1736900 -376.66988 -376.66988 -0.0034903599 -0.0074809798 -0.00029819398 -0.002691906 -376.66988 0 1736947 -376.66988 -376.66988 0.0031915398 0.010140787 -0.003302433 0.0027362658 -376.66988 0 Loop time of 0.742527 on 1 procs for 629 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 = -376.255940551 -376.669877706 -376.669877706 Force two-norm initial, final = 6.47043 1.51155e-05 Force max component initial, final = 5.32098 1.30503e-05 Final line search alpha, max atom move = 1 1.30503e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66907 | 0.66907 | 0.66907 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013758 | 0.013758 | 0.013758 | 0.0 | 1.85 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.10 Other | | 0.05882 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 153.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736947 -376.15627 -376.15627 1696.5311 -152.47372 1162.2153 4079.8518 -376.15627 0 1737000 -376.47855 -376.47855 38.986154 -147.98579 585.17113 -320.22688 -376.47855 0 1737100 -376.48725 -376.48725 18.017085 23.995569 22.41954 7.636145 -376.48725 0 1737200 -376.48806 -376.48806 -5.0691716 -7.8054884 -0.89297204 -6.5090544 -376.48806 0 1737300 -376.48813 -376.48813 0.29945193 1.3340914 -0.67655945 0.24082384 -376.48813 0 1737400 -376.48813 -376.48813 -0.015915227 0.036326493 -0.048516539 -0.035555634 -376.48813 0 1737500 -376.48813 -376.48813 -0.00021226478 0.0015439997 -0.0013079102 -0.0008728838 -376.48813 0 1737600 -376.48813 -376.48813 -6.703992e-06 3.4305315e-05 -3.0671818e-05 -2.3745473e-05 -376.48813 0 1737700 -376.48813 -376.48813 -1.4392383e-07 -2.4705859e-07 -1.2352096e-07 -6.1191922e-08 -376.48813 0 1737703 -376.48813 -376.48813 2.3415691e-09 -1.1719102e-08 3.3529945e-07 -3.1655564e-07 -376.48813 0 Loop time of 0.924063 on 1 procs for 756 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 = -376.156265132 -376.488126614 -376.488126614 Force two-norm initial, final = 5.89189 5.98341e-10 Force max component initial, final = 5.25468 4.33456e-10 Final line search alpha, max atom move = 1 4.33456e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80625 | 0.80625 | 0.80625 | 0.0 | 87.25 Neigh | 0.037424 | 0.037424 | 0.037424 | 0.0 | 4.05 Comm | 0.018545 | 0.018545 | 0.018545 | 0.0 | 2.01 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.10 Other | | 0.06073 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17950 ave 17950 max 17950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17950 Ave neighs/atom = 154.741 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737703 -376.21288 -376.21288 1047.3045 -420.81361 233.47067 3329.2565 -376.21288 0 1737800 -376.4111 -376.4111 16.063581 72.004357 24.635845 -48.44946 -376.4111 0 1737900 -376.4144 -376.4144 20.150464 29.815461 11.811106 18.824826 -376.4144 0 1738000 -376.4163 -376.4163 8.3867442 14.963347 -4.1834465 14.380332 -376.4163 0 1738100 -376.41631 -376.41631 -1.03485 -1.6687397 -0.24534508 -1.1904653 -376.41631 0 1738200 -376.41631 -376.41631 -0.11929668 0.11568915 -0.33883024 -0.13474895 -376.41631 0 1738300 -376.41631 -376.41631 -0.015178782 -0.032427249 -0.0069503101 -0.0061587875 -376.41631 0 1738400 -376.41631 -376.41631 -0.0091292747 7.0549755e-05 -0.018161045 -0.0092973292 -376.41631 0 1738500 -376.41631 -376.41631 -0.00013037147 -0.00012506624 -2.9666944e-06 -0.00026308147 -376.41631 0 1738600 -376.41631 -376.41631 -1.432053e-08 -1.199883e-08 -1.0914363e-08 -2.0048398e-08 -376.41631 0 1738621 -376.41631 -376.41631 -9.4086192e-10 3.2973491e-08 6.676261e-09 -4.2472338e-08 -376.41631 0 Loop time of 1.08787 on 1 procs for 918 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 = -376.212883805 -376.416308925 -376.416308925 Force two-norm initial, final = 4.67646 7.26634e-11 Force max component initial, final = 4.29857 5.46129e-11 Final line search alpha, max atom move = 1 5.46129e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96751 | 0.96751 | 0.96751 | 0.0 | 88.94 Neigh | 0.023954 | 0.023954 | 0.023954 | 0.0 | 2.20 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 1.99 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.10 Other | | 0.07349 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17490 ave 17490 max 17490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17490 Ave neighs/atom = 150.776 Neighbor list builds = 45 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738621 -376.2389 -376.2389 191.03908 -943.15131 -375.33082 1891.5994 -376.2389 0 1738700 -376.33281 -376.33281 -7.6408506 -21.712719 21.692878 -22.902711 -376.33281 0 1738800 -376.3332 -376.3332 3.2334412 -0.96467954 9.2173352 1.4476679 -376.3332 0 1738900 -376.33323 -376.33323 1.1803596 1.0518298 1.7754268 0.71382217 -376.33323 0 1739000 -376.33323 -376.33323 0.047190106 0.34250884 0.17464296 -0.37558148 -376.33323 0 1739100 -376.33323 -376.33323 -4.4328984e-05 -0.0018132706 -0.00081399298 0.0024942767 -376.33323 0 1739148 -376.33323 -376.33323 -5.1101506e-05 -1.671446e-05 -2.8052408e-05 -0.00010853765 -376.33323 0 Loop time of 0.619687 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.238896623 -376.333226812 -376.333226812 Force two-norm initial, final = 3.03416 2.13444e-07 Force max component initial, final = 2.44917 1.40267e-07 Final line search alpha, max atom move = 1 1.40267e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56519 | 0.56519 | 0.56519 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011493 | 0.011493 | 0.011493 | 0.0 | 1.85 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.11 Other | | 0.0422 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739148 -376.11884 -376.11884 -170.30876 -1044.8226 -519.54943 1053.4458 -376.11884 0 1739200 -376.18725 -376.18725 -30.311777 -167.61677 -72.697423 149.37887 -376.18725 0 1739300 -376.19034 -376.19034 9.6168765 24.561337 8.6532264 -4.3639337 -376.19034 0 1739400 -376.19051 -376.19051 -1.9054228 5.3842998 -5.8327743 -5.2677938 -376.19051 0 1739500 -376.19052 -376.19052 0.35869373 0.25167939 0.10585532 0.71854649 -376.19052 0 1739600 -376.19052 -376.19052 0.0053035004 -0.0030668092 0.16371585 -0.14473854 -376.19052 0 1739700 -376.19052 -376.19052 0.024934634 -0.073770874 0.044165951 0.10440882 -376.19052 0 1739800 -376.19052 -376.19052 0.0074421279 0.0090019636 -0.0016793354 0.015003755 -376.19052 0 1739900 -376.19052 -376.19052 0.00016443885 0.0013256094 -0.00069529944 -0.00013699341 -376.19052 0 1740000 -376.19052 -376.19052 3.8336288e-08 1.0082166e-07 -1.4626343e-10 1.4333473e-08 -376.19052 0 1740100 -376.19052 -376.19052 2.0134956e-09 1.7178447e-09 -1.2700255e-09 5.5926675e-09 -376.19052 0 1740118 -376.19052 -376.19052 2.1193882e-09 -4.2532044e-09 1.1567185e-08 -9.558165e-10 -376.19052 0 Loop time of 1.12369 on 1 procs for 970 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 = -376.11884044 -376.190520412 -376.190520412 Force two-norm initial, final = 2.23225 1.75205e-11 Force max component initial, final = 1.36452 1.49719e-11 Final line search alpha, max atom move = 1 1.49719e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021023 | 0.021023 | 0.021023 | 0.0 | 1.87 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.11 Other | | 0.07777 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17586 ave 17586 max 17586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17586 Ave neighs/atom = 151.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740118 -375.93437 -375.93437 -70.169558 -623.95472 -120.6605 534.10654 -375.93437 0 1740200 -376.00277 -376.00277 173.07238 95.337202 176.62666 247.25327 -376.00277 0 1740300 -376.00536 -376.00536 -151.36176 -213.08931 -213.24369 -27.752269 -376.00536 0 1740400 -376.00577 -376.00577 3.51423 11.817901 -2.7378991 1.462688 -376.00577 0 1740500 -376.00578 -376.00578 0.32085683 -0.019092526 0.60852543 0.37313758 -376.00578 0 1740600 -376.00578 -376.00578 0.0018227543 -0.0043259243 0.0092683569 0.00052583011 -376.00578 0 1740692 -376.00578 -376.00578 2.7660312e-05 -0.004812623 0.00070249297 0.0041931109 -376.00578 0 Loop time of 0.66491 on 1 procs for 574 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 = -375.934373759 -376.005775581 -376.005775581 Force two-norm initial, final = 1.26949 8.47406e-06 Force max component initial, final = 0.807517 6.23346e-06 Final line search alpha, max atom move = 1 6.23346e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6054 | 0.6054 | 0.6054 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012295 | 0.012295 | 0.012295 | 0.0 | 1.85 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.10 Other | | 0.04643 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17630 ave 17630 max 17630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17630 Ave neighs/atom = 151.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740692 -375.7402 -375.7402 -117.25463 140.13028 162.36275 -654.25692 -375.7402 0 1740700 -375.77823 -375.77823 14.794046 -235.26961 -274.68179 554.33353 -375.77823 0 1740800 -375.91891 -375.91891 175.17806 8.7117313 327.10812 189.71432 -375.91891 0 1740900 -375.92192 -375.92192 23.726763 9.1385153 10.478737 51.563035 -375.92192 0 1741000 -375.92228 -375.92228 -0.76288105 -3.1775242 0.42669035 0.46219066 -375.92228 0 1741100 -375.92228 -375.92228 -0.34451788 -0.64365314 -0.084689908 -0.3052106 -375.92228 0 1741200 -375.92228 -375.92228 -0.017762191 -0.032858871 0.0064867895 -0.026914493 -375.92228 0 1741300 -375.92228 -375.92228 -0.0034136187 -0.0034773554 -0.0079047757 0.001141275 -375.92228 0 1741400 -375.92228 -375.92228 -4.4076829e-05 -0.00011951207 0.0005196272 -0.00053234562 -375.92228 0 1741464 -375.92228 -375.92228 -3.9713594e-08 -1.7185378e-07 8.0460743e-07 -7.5189443e-07 -375.92228 0 Loop time of 0.927229 on 1 procs for 772 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.740202526 -375.922282578 -375.922282578 Force two-norm initial, final = 1.12864 4.5511e-09 Force max component initial, final = 0.846961 1.17416e-09 Final line search alpha, max atom move = 1 1.17416e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81721 | 0.81721 | 0.81721 | 0.0 | 88.13 Neigh | 0.028117 | 0.028117 | 0.028117 | 0.0 | 3.03 Comm | 0.018683 | 0.018683 | 0.018683 | 0.0 | 2.01 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.10 Other | | 0.0621 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17436 ave 17436 max 17436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17436 Ave neighs/atom = 150.31 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741464 -375.93248 -375.93248 -159.18426 429.03251 168.4725 -1075.0578 -375.93248 0 1741500 -376.02971 -376.02971 160.80616 185.06605 259.01747 38.334975 -376.02971 0 1741600 -376.03757 -376.03757 -21.945837 -34.594019 -31.726909 0.48341666 -376.03757 0 1741700 -376.03774 -376.03774 -4.9322632 -2.3526413 -5.808479 -6.6356692 -376.03774 0 1741800 -376.03775 -376.03775 0.22556948 -0.18666763 0.85911118 0.004264885 -376.03775 0 1741900 -376.03775 -376.03775 -0.053785188 -0.10042809 -0.020959492 -0.039967986 -376.03775 0 1742000 -376.03775 -376.03775 -0.067010857 0.059753614 -0.084979857 -0.17580633 -376.03775 0 1742100 -376.03775 -376.03775 -0.026354715 0.031915951 -0.072734194 -0.038245901 -376.03775 0 1742200 -376.03775 -376.03775 -0.00027653866 -0.00051010423 0.0020965201 -0.0024160319 -376.03775 0 1742300 -376.03775 -376.03775 7.734947e-07 4.5910498e-06 -2.9127367e-06 6.4217105e-07 -376.03775 0 1742400 -376.03775 -376.03775 -7.2983436e-08 -3.0923788e-08 1.206333e-07 -3.0865982e-07 -376.03775 0 1742494 -376.03775 -376.03775 1.7890308e-09 1.8395209e-09 8.8566463e-10 2.641907e-09 -376.03775 0 Loop time of 1.23413 on 1 procs for 1030 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 = -375.932484053 -376.037745771 -376.037745771 Force two-norm initial, final = 1.7451 5.15611e-12 Force max component initial, final = 1.39168 3.42608e-12 Final line search alpha, max atom move = 1 3.42608e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.123 | 1.123 | 1.123 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022994 | 0.022994 | 0.022994 | 0.0 | 1.86 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.10 Other | | 0.0867 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742494 -376.11079 -376.11079 -143.67949 1162.5413 165.90493 -1759.4847 -376.11079 0 1742500 -376.17262 -376.17262 -1181.9083 -515.97349 -1245.7734 -1783.9781 -376.17262 0 1742600 -376.19901 -376.19901 -7.4045807 -7.2716647 0.8716459 -15.813723 -376.19901 0 1742700 -376.20014 -376.20014 2.1793718 6.9843412 -0.34265458 -0.10357118 -376.20014 0 1742800 -376.20016 -376.20016 -0.37984195 -0.16417345 0.54339509 -1.5187475 -376.20016 0 1742900 -376.20017 -376.20017 0.51476949 0.44500918 0.055142814 1.0441565 -376.20017 0 1743000 -376.20017 -376.20017 0.18006992 0.15004872 0.11967143 0.27048961 -376.20017 0 1743100 -376.20017 -376.20017 0.088090664 0.10114995 0.11681102 0.046311015 -376.20017 0 1743200 -376.20017 -376.20017 0.0013970362 0.0072220558 0.0052814904 -0.0083124377 -376.20017 0 1743300 -376.20017 -376.20017 0.0083979007 0.00364145 0.015616339 0.0059359129 -376.20017 0 1743326 -376.20017 -376.20017 0.00010113603 0.00043080158 0.00094830254 -0.001075696 -376.20017 0 Loop time of 1.01079 on 1 procs for 832 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.110792204 -376.200165358 -376.200165358 Force two-norm initial, final = 2.91276 2.77037e-06 Force max component initial, final = 2.27557 1.395e-06 Final line search alpha, max atom move = 1 1.395e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92247 | 0.92247 | 0.92247 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019298 | 0.019298 | 0.019298 | 0.0 | 1.91 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.10 Other | | 0.06781 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743326 -376.21037 -376.21037 -119.11558 1190.8009 284.51734 -1832.6649 -376.21037 0 1743400 -376.34524 -376.34524 -114.00735 -224.39819 111.12792 -228.75178 -376.34524 0 1743500 -376.35434 -376.35434 -7.5970813 9.7014714 0.73172017 -33.224436 -376.35434 0 1743600 -376.35491 -376.35491 1.3589265 0.80016781 1.5494408 1.727171 -376.35491 0 1743700 -376.35491 -376.35491 0.0044122028 0.0053209848 0.0037186941 0.0041969294 -376.35491 0 1743800 -376.35491 -376.35491 -5.2263336e-07 -1.4871476e-05 2.206316e-05 -8.7595834e-06 -376.35491 0 1743900 -376.35491 -376.35491 7.757946e-08 -1.2609993e-08 7.9922329e-08 1.6542604e-07 -376.35491 0 1743911 -376.35491 -376.35491 -1.1418532e-07 -1.1949254e-07 -1.050418e-07 -1.1802163e-07 -376.35491 0 Loop time of 0.716319 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.210371735 -376.354906695 -376.354906695 Force two-norm initial, final = 3.09234 2.55907e-10 Force max component initial, final = 2.36734 1.53627e-10 Final line search alpha, max atom move = 1 1.53627e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62724 | 0.62724 | 0.62724 | 0.0 | 87.56 Neigh | 0.028224 | 0.028224 | 0.028224 | 0.0 | 3.94 Comm | 0.014063 | 0.014063 | 0.014063 | 0.0 | 1.96 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.10 Other | | 0.04599 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2566 ave 2566 max 2566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17792 Ave neighs/atom = 153.379 Neighbor list builds = 57 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743911 -376.36227 -376.36227 -286.83598 574.59413 479.14207 -1914.2441 -376.36227 0 1744000 -376.5204 -376.5204 -76.045362 -86.040922 -68.662088 -73.433076 -376.5204 0 1744100 -376.5207 -376.5207 -0.93348801 -2.7636494 1.6791779 -1.7159925 -376.5207 0 1744200 -376.52071 -376.52071 -0.16705702 -0.083173741 -0.47477084 0.056773507 -376.52071 0 1744300 -376.52071 -376.52071 -0.10404893 -0.066001347 -0.16090432 -0.085241127 -376.52071 0 1744400 -376.52071 -376.52071 -0.019581424 -0.012916571 -0.020296511 -0.025531189 -376.52071 0 1744500 -376.52071 -376.52071 -0.0032664451 -0.00043517321 -0.0048654963 -0.0044986658 -376.52071 0 1744568 -376.52071 -376.52071 -0.00014455304 -0.00011573791 -0.00014083853 -0.00017708267 -376.52071 0 Loop time of 0.769476 on 1 procs for 657 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 = -376.362265213 -376.520707044 -376.520707044 Force two-norm initial, final = 2.99409 8.02606e-07 Force max component initial, final = 2.46617 2.28401e-07 Final line search alpha, max atom move = 1 2.28401e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70179 | 0.70179 | 0.70179 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014391 | 0.014391 | 0.014391 | 0.0 | 1.87 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.11 Other | | 0.05232 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744568 -376.46975 -376.46975 172.31771 956.65477 539.84613 -979.54778 -376.46975 0 1744600 -376.66978 -376.66978 16.29824 56.96159 -62.693699 54.626828 -376.66978 0 1744700 -376.67408 -376.67408 -4.575722 -5.1660118 1.2389078 -9.800062 -376.67408 0 1744800 -376.67423 -376.67423 -0.45906987 0.038602217 1.4130996 -2.8289114 -376.67423 0 1744900 -376.67426 -376.67426 -0.17244513 -1.7696395 -0.88330514 2.1356093 -376.67426 0 1745000 -376.67426 -376.67426 -0.087491791 -0.086666883 -0.086251841 -0.08955665 -376.67426 0 1745024 -376.67426 -376.67426 -0.0053581787 0.0028991247 -0.0072451393 -0.011728522 -376.67426 0 Loop time of 0.522549 on 1 procs for 456 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 = -376.469754587 -376.674259939 -376.674259939 Force two-norm initial, final = 2.44879 5.39799e-05 Force max component initial, final = 1.26059 1.70373e-05 Final line search alpha, max atom move = 1 1.70373e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47655 | 0.47655 | 0.47655 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098455 | 0.0098455 | 0.0098455 | 0.0 | 1.88 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.10 Other | | 0.03551 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745024 -376.61756 -376.61756 390.98568 731.56867 493.38537 -51.996997 -376.61756 0 1745100 -376.83084 -376.83084 5.4614419 7.5154559 17.808404 -8.9395349 -376.83084 0 1745200 -376.8318 -376.8318 4.2552045 1.3097275 10.388433 1.0674529 -376.8318 0 1745300 -376.83217 -376.83217 -0.32550459 -0.38351889 -0.23892457 -0.35407032 -376.83217 0 1745400 -376.83217 -376.83217 0.0034132854 -8.6017688e-07 0.012185803 -0.0019450864 -376.83217 0 1745444 -376.83217 -376.83217 -2.3412231e-05 -0.001589998 1.7337946e-06 0.0015180275 -376.83217 0 Loop time of 0.491091 on 1 procs for 420 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 = -376.617559321 -376.832174019 -376.832174019 Force two-norm initial, final = 2.01312 3.82987e-06 Force max component initial, final = 0.941405 2.04874e-06 Final line search alpha, max atom move = 1 2.04874e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44749 | 0.44749 | 0.44749 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092335 | 0.0092335 | 0.0092335 | 0.0 | 1.88 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.11 Other | | 0.03376 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 152.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745444 -376.76102 -376.76102 -17.810608 -687.03462 285.6649 347.93789 -376.76102 0 1745500 -376.94746 -376.94746 159.70538 63.06199 190.07991 225.97424 -376.94746 0 1745600 -376.94829 -376.94829 6.7803359 8.4780281 13.030404 -1.1674242 -376.94829 0 1745700 -376.94834 -376.94834 1.702809 0.6893748 2.4611606 1.9578916 -376.94834 0 1745800 -376.94834 -376.94834 -0.035992331 -0.0054350166 0.31531024 -0.41785222 -376.94834 0 1745900 -376.94834 -376.94834 0.0018842308 0.0021690793 0.0027698664 0.00071374669 -376.94834 0 1745912 -376.94834 -376.94834 -0.006855156 -0.011492414 0.0036554245 -0.012728478 -376.94834 0 Loop time of 0.547643 on 1 procs for 468 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 = -376.761020335 -376.948340947 -376.948340947 Force two-norm initial, final = 1.94828 2.30604e-05 Force max component initial, final = 0.884455 1.63436e-05 Final line search alpha, max atom move = 1 1.63436e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49507 | 0.49507 | 0.49507 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014241 | 0.014241 | 0.014241 | 0.0 | 2.60 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.11 Other | | 0.03761 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745912 -376.8165 -376.8165 182.77311 -995.95 100.04534 1444.224 -376.8165 0 1746000 -377.00296 -377.00296 -21.827103 -22.599235 -22.539051 -20.343022 -377.00296 0 1746100 -377.00387 -377.00387 0.81496739 -4.9442331 11.67012 -4.2809845 -377.00387 0 1746200 -377.00406 -377.00406 -6.2147964 -6.0193968 -6.505952 -6.1190403 -377.00406 0 1746300 -377.00409 -377.00409 -0.14750846 -0.11674096 -0.40839189 0.082607484 -377.00409 0 1746400 -377.00409 -377.00409 0.020473836 -0.015767966 0.15797436 -0.08078488 -377.00409 0 1746500 -377.00409 -377.00409 -0.043298568 -0.03857016 -0.077349597 -0.013975946 -377.00409 0 1746600 -377.00409 -377.00409 0.02262535 0.021840716 0.0079083047 0.03812703 -377.00409 0 1746700 -377.00409 -377.00409 6.2836593e-05 0.00052431504 0.00029779759 -0.00063360285 -377.00409 0 1746763 -377.00409 -377.00409 -0.00013568013 2.0582607e-05 -0.00016168794 -0.00026593506 -377.00409 0 Loop time of 1.03325 on 1 procs for 851 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 = -376.81650451 -377.004088613 -377.004088613 Force two-norm initial, final = 2.73709 4.0245e-07 Force max component initial, final = 1.85829 3.40732e-07 Final line search alpha, max atom move = 1 3.40732e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90591 | 0.90591 | 0.90591 | 0.0 | 87.68 Neigh | 0.028413 | 0.028413 | 0.028413 | 0.0 | 2.75 Comm | 0.025306 | 0.025306 | 0.025306 | 0.0 | 2.45 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.10 Other | | 0.07238 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2625 ave 2625 max 2625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17854 ave 17854 max 17854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17854 Ave neighs/atom = 153.914 Neighbor list builds = 53 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746763 -376.82169 -376.82169 195.19669 -1131.608 68.47818 1648.7199 -376.82169 0 1746800 -376.95462 -376.95462 -1.9769518 -62.827124 -58.877204 115.77347 -376.95462 0 1746900 -376.96093 -376.96093 5.8030531 8.0411181 -0.63720162 10.005243 -376.96093 0 1747000 -376.96117 -376.96117 -3.9960638 7.7807387 -6.9024139 -12.866516 -376.96117 0 1747100 -376.9612 -376.9612 -0.20773338 -1.8740029 1.106852 0.14395071 -376.9612 0 1747200 -376.9612 -376.9612 0.16583688 -0.025301307 0.20818237 0.31462959 -376.9612 0 1747300 -376.9612 -376.9612 0.035903736 0.037031781 0.041816182 0.028863244 -376.9612 0 1747400 -376.9612 -376.9612 0.0036194355 0.0029580107 0.0049807921 0.0029195038 -376.9612 0 1747500 -376.9612 -376.9612 -0.00102692 -0.0017542555 -0.00092046119 -0.00040604317 -376.9612 0 1747600 -376.9612 -376.9612 2.3226008e-08 1.5672967e-08 3.5700152e-08 1.8304906e-08 -376.9612 0 1747700 -376.9612 -376.9612 -7.8187777e-10 1.0163535e-09 -1.24383e-08 9.0763134e-09 -376.9612 0 1747737 -376.9612 -376.9612 5.5786905e-10 2.5054497e-10 1.6190221e-09 -1.9595997e-10 -376.9612 0 Loop time of 1.15572 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.821689796 -376.961199446 -376.961199446 Force two-norm initial, final = 2.89788 3.23717e-12 Force max component initial, final = 2.12207 2.08359e-12 Final line search alpha, max atom move = 1 2.08359e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0523 | 1.0523 | 1.0523 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 1.85 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.10 Other | | 0.08068 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747737 -376.74283 -376.74283 409.0456 -919.00497 124.35405 2021.7877 -376.74283 0 1747800 -376.8631 -376.8631 -45.969696 -33.769197 -58.947726 -45.192164 -376.8631 0 1747900 -376.87111 -376.87111 -26.613798 -52.472215 -34.94172 7.5725405 -376.87111 0 1748000 -376.87147 -376.87147 9.4687765 32.063145 -2.6460582 -1.0107568 -376.87147 0 1748100 -376.87157 -376.87157 4.2125968 3.5948829 6.8358796 2.2070279 -376.87157 0 1748200 -376.87158 -376.87158 0.37448055 0.11563179 0.57269252 0.43511735 -376.87158 0 1748300 -376.87158 -376.87158 0.030111015 0.043267386 0.027296866 0.019768795 -376.87158 0 1748389 -376.87158 -376.87158 -0.0016561553 -0.00077335906 -0.0023458196 -0.0018492871 -376.87158 0 Loop time of 0.76343 on 1 procs for 652 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.742828076 -376.871576098 -376.871576098 Force two-norm initial, final = 3.08648 6.51515e-06 Force max component initial, final = 2.60019 3.02191e-06 Final line search alpha, max atom move = 1 3.02191e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.697 | 0.697 | 0.697 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013982 | 0.013982 | 0.013982 | 0.0 | 1.83 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.11 Other | | 0.05148 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17778 ave 17778 max 17778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17778 Ave neighs/atom = 153.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748389 -376.71221 -376.71221 463.24521 -928.01746 330.72018 1987.0329 -376.71221 0 1748400 -376.77459 -376.77459 -834.35125 -144.45114 -1462.9736 -895.62904 -376.77459 0 1748500 -376.8162 -376.8162 16.752276 -25.84968 43.521389 32.58512 -376.8162 0 1748600 -376.81687 -376.81687 -12.140234 -8.4399226 -20.465621 -7.5151576 -376.81687 0 1748700 -376.81691 -376.81691 -6.367386 -3.3464344 -12.756238 -2.9994854 -376.81691 0 1748800 -376.81692 -376.81692 0.078388616 -0.072655372 1.015141 -0.70731975 -376.81692 0 1748900 -376.81692 -376.81692 0.006030964 0.032658229 -0.012009487 -0.0025558493 -376.81692 0 1749000 -376.81692 -376.81692 -0.00051739486 -0.00039038102 -0.00057660687 -0.00058519669 -376.81692 0 1749026 -376.81692 -376.81692 0.00014701803 0.00017862745 -0.00014898735 0.00041141398 -376.81692 0 Loop time of 0.7501 on 1 procs for 637 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.712213954 -376.816917293 -376.816917293 Force two-norm initial, final = 3.00711 6.84199e-07 Force max component initial, final = 2.5582 5.28974e-07 Final line search alpha, max atom move = 1 5.28974e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68268 | 0.68268 | 0.68268 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014101 | 0.014101 | 0.014101 | 0.0 | 1.88 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.11 Other | | 0.05235 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17802 ave 17802 max 17802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17802 Ave neighs/atom = 153.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749026 -376.74826 -376.74826 272.0122 -752.35414 -19.008192 1587.3989 -376.74826 0 1749100 -376.81429 -376.81429 -3.0315634 -19.469948 144.76661 -134.39135 -376.81429 0 1749200 -376.81584 -376.81584 9.962317 45.045972 -9.2551997 -5.9038207 -376.81584 0 1749300 -376.81596 -376.81596 -1.2209127 8.8514352 -20.071776 7.5576024 -376.81596 0 1749400 -376.81597 -376.81597 -0.13243799 -0.12541114 0.15650832 -0.42841116 -376.81597 0 1749500 -376.81597 -376.81597 0.00011811039 0.0002962582 -0.0012811195 0.0013391924 -376.81597 0 1749600 -376.81597 -376.81597 -6.1950525e-07 -5.3501866e-06 1.4268656e-05 -1.0776985e-05 -376.81597 0 1749700 -376.81597 -376.81597 9.1160626e-09 -8.0714402e-08 -7.1834483e-09 1.1524604e-07 -376.81597 0 1749705 -376.81597 -376.81597 -8.6258166e-08 3.5876315e-08 -1.5267584e-07 -1.4197497e-07 -376.81597 0 Loop time of 0.812827 on 1 procs for 679 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.748258507 -376.815971993 -376.815971993 Force two-norm initial, final = 2.40041 2.73391e-10 Force max component initial, final = 2.04569 1.96724e-10 Final line search alpha, max atom move = 1 1.96724e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73678 | 0.73678 | 0.73678 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015806 | 0.015806 | 0.015806 | 0.0 | 1.94 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.11 Other | | 0.05921 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 152.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749705 -376.84142 -376.84142 669.14113 207.22713 233.22437 1566.9719 -376.84142 0 1749800 -376.88308 -376.88308 -68.10654 -26.641333 -158.80353 -18.87476 -376.88308 0 1749900 -376.88365 -376.88365 -5.3700801 2.1241337 -9.0488711 -9.1855029 -376.88365 0 1750000 -376.88369 -376.88369 -0.22014218 0.3280707 -0.036818947 -0.95167828 -376.88369 0 1750100 -376.88369 -376.88369 0.14743823 -0.082451616 0.29302368 0.23174264 -376.88369 0 1750200 -376.88369 -376.88369 3.8881917e-05 0.0005696547 -0.00015516239 -0.00029784656 -376.88369 0 1750300 -376.88369 -376.88369 0.0001387026 0.00012144563 0.00018557895 0.00010908323 -376.88369 0 1750349 -376.88369 -376.88369 -2.7090556e-07 3.4431695e-06 1.4976831e-06 -5.7535693e-06 -376.88369 0 Loop time of 0.784713 on 1 procs for 644 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 = -376.841418286 -376.883692721 -376.883692721 Force two-norm initial, final = 2.18475 9.02425e-09 Force max component initial, final = 2.01913 7.41109e-09 Final line search alpha, max atom move = 1 7.41109e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71656 | 0.71656 | 0.71656 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014324 | 0.014324 | 0.014324 | 0.0 | 1.83 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.10 Other | | 0.05289 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17686 ave 17686 max 17686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17686 Ave neighs/atom = 152.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750349 -376.95734 -376.95734 614.86696 564.57081 158.90523 1121.1249 -376.95734 0 1750400 -376.99507 -376.99507 -147.39387 -1.7564394 -80.682321 -359.74286 -376.99507 0 1750500 -376.99642 -376.99642 50.019634 41.962711 111.23281 -3.1366232 -376.99642 0 1750600 -376.99665 -376.99665 -0.15079601 -0.13976697 -0.14630429 -0.16631677 -376.99665 0 1750700 -376.99665 -376.99665 0.047799312 -0.022790017 0.024266759 0.1419212 -376.99665 0 1750773 -376.99665 -376.99665 -0.011034547 -0.0070273287 -0.016033984 -0.010042327 -376.99665 0 Loop time of 0.48808 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.957339643 -376.996648375 -376.996648375 Force two-norm initial, final = 1.77651 2.72305e-05 Force max component initial, final = 1.44592 2.07107e-05 Final line search alpha, max atom move = 1 2.07107e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44251 | 0.44251 | 0.44251 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011166 | 0.011166 | 0.011166 | 0.0 | 2.29 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.10 Other | | 0.03381 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750773 -377.01034 -377.01034 728.27086 1167.5235 -15.194434 1032.4835 -377.01034 0 1750800 -377.05861 -377.05861 167.2638 -0.69779971 241.51227 260.97692 -377.05861 0 1750900 -377.061 -377.061 2.1634623 -2.3588573 4.8234506 4.0257937 -377.061 0 1751000 -377.06105 -377.06105 0.10818718 -1.6427082 0.11997448 1.8472952 -377.06105 0 1751100 -377.06105 -377.06105 -0.17147461 -0.074843166 -0.15948161 -0.28009905 -377.06105 0 1751177 -377.06105 -377.06105 0.004338703 0.0068326536 0.0062993536 -0.00011589813 -377.06105 0 Loop time of 0.460909 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.010335394 -377.061054078 -377.061054078 Force two-norm initial, final = 2.13149 1.68844e-05 Force max component initial, final = 1.50795 8.82194e-06 Final line search alpha, max atom move = 1 8.82194e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42021 | 0.42021 | 0.42021 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00879 | 0.00879 | 0.00879 | 0.0 | 1.91 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.10 Other | | 0.03136 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751177 -376.95234 -376.95234 575.05754 1138.481 -17.380199 604.07186 -376.95234 0 1751200 -377.02168 -377.02168 119.59057 139.19075 71.737754 147.84321 -377.02168 0 1751300 -377.02567 -377.02567 3.7838756 -2.7070264 2.8365812 11.222072 -377.02567 0 1751400 -377.02578 -377.02578 0.28554901 0.22006182 0.4614111 0.17517413 -377.02578 0 1751500 -377.02578 -377.02578 0.01099437 0.10395645 -0.065914242 -0.0050591029 -377.02578 0 1751546 -377.02578 -377.02578 0.0014692177 0.0013343854 0.0016243324 0.0014489354 -377.02578 0 Loop time of 0.439704 on 1 procs for 369 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 = -376.952342729 -377.025783299 -377.025783299 Force two-norm initial, final = 1.8264 7.21158e-06 Force max component initial, final = 1.47338 2.87676e-06 Final line search alpha, max atom move = 1 2.87676e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40111 | 0.40111 | 0.40111 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080764 | 0.0080764 | 0.0080764 | 0.0 | 1.84 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.10 Other | | 0.02999 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 152.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751546 -376.77163 -376.77163 689.92837 1329.8124 205.74889 534.22384 -376.77163 0 1751600 -376.88758 -376.88758 166.44361 276.32635 154.94866 68.055814 -376.88758 0 1751700 -376.88989 -376.88989 -20.401974 -20.18651 -12.39229 -28.627123 -376.88989 0 1751800 -376.89005 -376.89005 -4.2081914 5.804768 -8.3781853 -10.051157 -376.89005 0 1751900 -376.89007 -376.89007 -1.3415776 2.5321764 -6.4247617 -0.13214748 -376.89007 0 1752000 -376.89007 -376.89007 -0.052897221 -0.064163415 -0.060797387 -0.033730862 -376.89007 0 1752100 -376.89007 -376.89007 -0.079769967 -0.044703837 -0.20167909 0.0070730249 -376.89007 0 1752200 -376.89007 -376.89007 -0.05182453 -0.093386978 0.016754179 -0.07884079 -376.89007 0 1752300 -376.89007 -376.89007 -0.072254965 -0.085638982 -0.046485642 -0.084640271 -376.89007 0 1752400 -376.89007 -376.89007 -0.00027568061 -0.0009833597 -0.00043126249 0.00058758035 -376.89007 0 1752500 -376.89007 -376.89007 2.6934915e-06 6.9815139e-06 -6.1721258e-06 7.2710865e-06 -376.89007 0 1752574 -376.89007 -376.89007 -6.5537076e-08 2.7249733e-07 -3.1544233e-07 -1.5366622e-07 -376.89007 0 Loop time of 1.20349 on 1 procs for 1028 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.771626853 -376.890072227 -376.890072227 Force two-norm initial, final = 2.07412 1.26868e-09 Force max component initial, final = 1.72345 4.92495e-10 Final line search alpha, max atom move = 1 4.92495e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0962 | 1.0962 | 1.0962 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022258 | 0.022258 | 0.022258 | 0.0 | 1.85 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.10 Other | | 0.08354 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752574 -376.4917 -376.4917 521.3175 771.56743 164.3665 628.01858 -376.4917 0 1752600 -376.63145 -376.63145 -174.0319 -502.36685 -351.96668 332.23783 -376.63145 0 1752700 -377.02115 -377.02115 -44.952902 89.513615 -224.17079 -0.20153255 -377.02115 0 1752800 -377.02984 -377.02984 -5.4304843 -25.209388 1.2803574 7.6375774 -377.02984 0 1752900 -377.03068 -377.03068 -18.869999 -44.484854 -16.066312 3.9411707 -377.03068 0 1753000 -377.03078 -377.03078 -0.09176834 0.40674046 -0.44696689 -0.23507859 -377.03078 0 1753100 -377.03078 -377.03078 0.1317407 0.10803464 0.17078956 0.11639791 -377.03078 0 1753200 -377.03078 -377.03078 -0.079301836 -0.055017192 -0.031220372 -0.15166794 -377.03078 0 1753300 -377.03078 -377.03078 0.064408454 0.056386663 0.062364718 0.07447398 -377.03078 0 1753400 -377.03078 -377.03078 7.3187958e-05 8.7915175e-05 3.2655604e-05 9.8993096e-05 -377.03078 0 1753455 -377.03078 -377.03078 -1.7852252e-06 -1.6746801e-06 -2.3361153e-06 -1.3448803e-06 -377.03078 0 Loop time of 1.03424 on 1 procs for 881 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 = -376.491695994 -377.030782292 -377.030782292 Force two-norm initial, final = 1.7325 4.16304e-09 Force max component initial, final = 1.00049 3.01828e-09 Final line search alpha, max atom move = 1 3.01828e-09 Iterations, force evaluations = 881 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93972 | 0.93972 | 0.93972 | 0.0 | 90.86 Neigh | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.10 Comm | 0.019372 | 0.019372 | 0.019372 | 0.0 | 1.87 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.10 Other | | 0.07287 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2639 ave 2639 max 2639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 152.569 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753455 -376.62818 -376.62818 694.60313 462.71337 32.407984 1588.688 -376.62818 0 1753500 -376.83912 -376.83912 2.4761175 29.165972 7.800876 -29.538495 -376.83912 0 1753600 -376.84322 -376.84322 26.707852 41.105099 31.585094 7.4333618 -376.84322 0 1753700 -376.84334 -376.84334 -0.47657386 -0.0047212787 -2.2537862 0.82878586 -376.84334 0 1753800 -376.84335 -376.84335 -1.0908561 -1.8691455 -0.98002577 -0.42339716 -376.84335 0 1753900 -376.84335 -376.84335 -0.1670524 -0.11604109 -0.1464826 -0.23863353 -376.84335 0 1754000 -376.84335 -376.84335 -0.0029559132 -0.0019981946 0.0045722868 -0.011441832 -376.84335 0 1754056 -376.84335 -376.84335 -5.3326285e-05 -0.00018468376 -3.7933867e-05 6.2638767e-05 -376.84335 0 Loop time of 0.70662 on 1 procs for 601 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.628182441 -376.843350584 -376.843350584 Force two-norm initial, final = 2.57482 5.81261e-07 Force max component initial, final = 2.05116 2.38319e-07 Final line search alpha, max atom move = 1 2.38319e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64324 | 0.64324 | 0.64324 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013673 | 0.013673 | 0.013673 | 0.0 | 1.93 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.11 Other | | 0.04879 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17712 ave 17712 max 17712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17712 Ave neighs/atom = 152.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754056 -376.34815 -376.34815 762.18308 -410.22888 192.44913 2504.329 -376.34815 0 1754100 -376.55209 -376.55209 12.964655 16.518877 14.989058 7.3860298 -376.55209 0 1754200 -376.55369 -376.55369 3.6315245 7.3498189 13.670219 -10.125464 -376.55369 0 1754300 -376.55376 -376.55376 1.1770413 -1.935105 3.2289658 2.2372633 -376.55376 0 1754400 -376.55377 -376.55377 0.23108043 0.26794742 0.39536763 0.029926238 -376.55377 0 1754500 -376.55377 -376.55377 0.01203815 0.085803183 -0.051243357 0.001554625 -376.55377 0 1754600 -376.55377 -376.55377 7.1947996e-05 0.00010387061 -3.1601956e-05 0.00014357534 -376.55377 0 1754700 -376.55377 -376.55377 1.1822398e-05 8.2390313e-06 1.3926757e-05 1.3301407e-05 -376.55377 0 1754773 -376.55377 -376.55377 -4.671416e-06 -6.364249e-06 -4.7940458e-06 -2.8559533e-06 -376.55377 0 Loop time of 0.856505 on 1 procs for 717 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 = -376.348154995 -376.553767512 -376.553767512 Force two-norm initial, final = 3.65434 1.09775e-08 Force max component initial, final = 3.23487 8.24167e-09 Final line search alpha, max atom move = 1 8.24167e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78027 | 0.78027 | 0.78027 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016213 | 0.016213 | 0.016213 | 0.0 | 1.89 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.11 Other | | 0.05895 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17686 ave 17686 max 17686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17686 Ave neighs/atom = 152.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754773 -375.9974 -375.9974 1307.0936 -164.84929 548.4905 3537.6395 -375.9974 0 1754800 -376.18932 -376.18932 -7.0550919 82.210664 -86.455299 -16.920641 -376.18932 0 1754900 -376.21808 -376.21808 95.569574 62.695757 132.61667 91.396293 -376.21808 0 1755000 -376.24185 -376.24185 -2.5009779 9.3425944 -5.3376447 -11.507883 -376.24185 0 1755100 -376.24201 -376.24201 1.6123087 -1.2682094 5.3503151 0.75482028 -376.24201 0 1755200 -376.24202 -376.24202 -0.99455615 -0.9104118 -0.90737063 -1.165886 -376.24202 0 1755300 -376.24202 -376.24202 -0.20974625 -0.11559793 -0.3356364 -0.1780044 -376.24202 0 1755400 -376.24202 -376.24202 0.025724815 0.024709212 0.017221953 0.035243279 -376.24202 0 1755500 -376.24202 -376.24202 -5.5230637e-06 1.0516902e-05 -9.5581105e-05 6.8495013e-05 -376.24202 0 1755600 -376.24202 -376.24202 1.4355658e-09 -1.3921033e-09 4.6015942e-09 1.0972066e-09 -376.24202 0 1755668 -376.24202 -376.24202 -2.4266329e-09 1.9222197e-09 -6.9083949e-09 -2.2937234e-09 -376.24202 0 Loop time of 1.04861 on 1 procs for 895 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 = -375.997400863 -376.242024453 -376.242024453 Force two-norm initial, final = 4.91186 1.00388e-11 Force max component initial, final = 4.57529 8.9613e-12 Final line search alpha, max atom move = 1 8.9613e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93524 | 0.93524 | 0.93524 | 0.0 | 89.19 Neigh | 0.018946 | 0.018946 | 0.018946 | 0.0 | 1.81 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 1.98 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.10 Other | | 0.07238 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2686 ave 2686 max 2686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17848 ave 17848 max 17848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17848 Ave neighs/atom = 153.862 Neighbor list builds = 35 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755668 -375.9164 -375.9164 1132.7182 147.61425 500.66301 2749.8772 -375.9164 0 1755700 -376.05997 -376.05997 26.778255 61.189245 181.51938 -162.37386 -376.05997 0 1755800 -376.06431 -376.06431 -4.4397354 -3.7581317 -3.3547095 -6.2063651 -376.06431 0 1755900 -376.06442 -376.06442 0.12427908 -0.13150915 0.13548198 0.3688644 -376.06442 0 1756000 -376.06442 -376.06442 0.093122438 0.16712011 -0.0030458003 0.115293 -376.06442 0 1756088 -376.06442 -376.06442 0.0050571676 0.0022569137 0.011046673 0.0018679159 -376.06442 0 Loop time of 0.496656 on 1 procs for 420 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.916395786 -376.064422546 -376.064422546 Force two-norm initial, final = 3.9141 1.50075e-05 Force max component initial, final = 3.56605 1.43509e-05 Final line search alpha, max atom move = 1 1.43509e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44952 | 0.44952 | 0.44952 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092771 | 0.0092771 | 0.0092771 | 0.0 | 1.87 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.10 Other | | 0.0373 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 151.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756088 -375.81462 -375.81462 882.20695 31.287745 586.89568 2028.4374 -375.81462 0 1756100 -375.91726 -375.91726 -261.4352 -96.657548 -419.87736 -267.77071 -375.91726 0 1756200 -375.93177 -375.93177 0.40058175 8.7197375 -1.5755859 -5.9424064 -375.93177 0 1756300 -375.93178 -375.93178 0.19191404 6.4315571 -6.0771215 0.22130656 -375.93178 0 1756400 -375.93178 -375.93178 -0.0048523974 0.056431494 0.014645809 -0.085634496 -375.93178 0 1756500 -375.93178 -375.93178 -2.326881e-06 0.00011176089 -4.801302e-05 -7.0728514e-05 -375.93178 0 1756600 -375.93178 -375.93178 -6.9859723e-09 5.0352723e-09 9.4678304e-09 -3.546102e-08 -375.93178 0 1756642 -375.93178 -375.93178 -2.5663421e-09 -5.0264231e-10 -3.3796032e-09 -3.8167809e-09 -375.93178 0 Loop time of 0.632069 on 1 procs for 554 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 = -375.814615466 -375.93178432 -375.93178432 Force two-norm initial, final = 3.05214 8.73301e-12 Force max component initial, final = 2.63493 4.96109e-12 Final line search alpha, max atom move = 1 4.96109e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57397 | 0.57397 | 0.57397 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011941 | 0.011941 | 0.011941 | 0.0 | 1.89 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.11 Other | | 0.04536 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17510 ave 17510 max 17510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17510 Ave neighs/atom = 150.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756642 -375.73082 -375.73082 878.0607 651.27481 594.26876 1388.6385 -375.73082 0 1756700 -375.82917 -375.82917 -27.801204 -61.325764 39.283078 -61.360926 -375.82917 0 1756800 -375.82974 -375.82974 -4.4263227 4.445013 -12.241676 -5.4823046 -375.82974 0 1756900 -375.82975 -375.82975 0.31176889 -1.2170927 2.5519785 -0.39957917 -375.82975 0 1756937 -375.82975 -375.82975 -0.036282687 -0.024449768 -0.039944284 -0.044454008 -375.82975 0 Loop time of 0.351142 on 1 procs for 295 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.730820959 -375.829745858 -375.829745858 Force two-norm initial, final = 2.42316 0.000120163 Force max component initial, final = 1.80644 5.79631e-05 Final line search alpha, max atom move = 1 5.79631e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32119 | 0.32119 | 0.32119 | 0.0 | 91.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062885 | 0.0062885 | 0.0062885 | 0.0 | 1.79 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.09 Other | | 0.02327 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17516 ave 17516 max 17516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17516 Ave neighs/atom = 151 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756937 -375.59188 -375.59188 879.15893 1440.4706 474.94736 722.05879 -375.59188 0 1757000 -375.69822 -375.69822 -65.546124 -0.49477389 -146.81452 -49.329082 -375.69822 0 1757100 -375.6995 -375.6995 22.344494 -9.6067699 31.611852 45.028399 -375.6995 0 1757200 -375.69963 -375.69963 0.36136592 0.38346022 -1.2375057 1.9381432 -375.69963 0 1757300 -375.69963 -375.69963 0.32111141 0.31964671 -0.01020834 0.65389585 -375.69963 0 1757400 -375.69963 -375.69963 -0.011256079 -0.0078293195 -0.014150703 -0.011788214 -375.69963 0 1757500 -375.69963 -375.69963 -0.00039871744 -0.0044819132 0.0007608257 0.0025249352 -375.69963 0 1757600 -375.69963 -375.69963 0.00011749986 0.00013674991 0.00011358529 0.00010216439 -375.69963 0 1757700 -375.69963 -375.69963 6.4440055e-08 -1.2523737e-07 3.2932698e-07 -1.0769444e-08 -375.69963 0 1757800 -375.69963 -375.69963 1.398821e-08 1.7506678e-08 2.0535477e-08 3.9224761e-09 -375.69963 0 1757802 -375.69963 -375.69963 1.303321e-09 1.9887541e-09 4.8569158e-10 1.4355173e-09 -375.69963 0 Loop time of 0.991431 on 1 procs for 865 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 = -375.5918837 -375.699628337 -375.699628337 Force two-norm initial, final = 2.40124 5.52129e-12 Force max component initial, final = 1.87674 2.58528e-12 Final line search alpha, max atom move = 1 2.58528e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90038 | 0.90038 | 0.90038 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020357 | 0.020357 | 0.020357 | 0.0 | 2.05 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.11 Other | | 0.06942 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 151.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757802 -375.37191 -375.37191 923.23356 2004.9576 458.33909 306.40394 -375.37191 0 1757900 -375.51938 -375.51938 31.271327 29.521583 35.910651 28.381746 -375.51938 0 1758000 -375.52015 -375.52015 -2.7582098 -6.9918559 -2.4309093 1.1481357 -375.52015 0 1758100 -375.52018 -375.52018 -0.76668724 -0.44414371 -1.2475401 -0.60837793 -375.52018 0 1758200 -375.52018 -375.52018 0.02794362 0.03680004 0.3150534 -0.26802258 -375.52018 0 1758300 -375.52018 -375.52018 0.00014916886 0.00016184747 0.00017910849 0.00010655062 -375.52018 0 1758400 -375.52018 -375.52018 4.8293032e-08 -9.1598183e-07 7.3860486e-07 3.2225607e-07 -375.52018 0 1758416 -375.52018 -375.52018 7.2835746e-06 5.5995473e-06 7.8658978e-06 8.3852787e-06 -375.52018 0 Loop time of 0.711407 on 1 procs for 614 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 = -375.371914182 -375.520182804 -375.520182804 Force two-norm initial, final = 2.89785 1.69031e-08 Force max component initial, final = 2.61498 1.0968e-08 Final line search alpha, max atom move = 1 1.0968e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64762 | 0.64762 | 0.64762 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013209 | 0.013209 | 0.013209 | 0.0 | 1.86 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.11 Other | | 0.04969 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758416 -375.1547 -375.1547 759.67938 1864.2549 205.07462 209.70864 -375.1547 0 1758500 -375.3777 -375.3777 0.27789667 -19.696156 27.55563 -7.0257842 -375.3777 0 1758600 -375.3793 -375.3793 0.26821456 1.3133058 -2.2011261 1.6924639 -375.3793 0 1758700 -375.37932 -375.37932 0.17496233 -0.84863688 0.59972792 0.77379595 -375.37932 0 1758800 -375.37932 -375.37932 -0.0044215038 -0.029621637 0.048017682 -0.031660556 -375.37932 0 1758900 -375.37932 -375.37932 0.00020449875 0.00063590252 -0.0013764178 0.0013540115 -375.37932 0 1758970 -375.37932 -375.37932 -1.5790303e-05 2.8885667e-05 -2.4870808e-05 -5.1385768e-05 -375.37932 0 Loop time of 0.643993 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 = -375.154699461 -375.379323284 -375.379323284 Force two-norm initial, final = 2.80336 9.39905e-08 Force max component initial, final = 2.43351 6.71952e-08 Final line search alpha, max atom move = 1 6.71952e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58683 | 0.58683 | 0.58683 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011998 | 0.011998 | 0.011998 | 0.0 | 1.86 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.10 Other | | 0.04441 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17598 ave 17598 max 17598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17598 Ave neighs/atom = 151.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758970 -375.09285 -375.09285 410.44632 1004.1158 47.051559 180.17158 -375.09285 0 1759000 -375.29031 -375.29031 -30.909923 16.888072 -88.348795 -21.269046 -375.29031 0 1759100 -375.29977 -375.29977 -32.481969 -41.641614 -38.806413 -16.997881 -375.29977 0 1759200 -375.29987 -375.29987 -7.6138889 -4.6033937 -14.270737 -3.9675365 -375.29987 0 1759300 -375.29987 -375.29987 -1.2533738 -2.2691875 -0.9609702 -0.52996373 -375.29987 0 1759400 -375.29988 -375.29988 -0.17859902 -0.16663625 -0.3022992 -0.066861599 -375.29988 0 1759500 -375.29988 -375.29988 -0.032218018 -0.0081469509 -0.011766758 -0.076740344 -375.29988 0 1759600 -375.29988 -375.29988 -0.014539596 -0.005056524 -0.013327627 -0.025234636 -375.29988 0 1759700 -375.29988 -375.29988 -0.002108157 -0.0057941619 0.00067389745 -0.0012042067 -375.29988 0 1759800 -375.29988 -375.29988 -1.4544595e-05 -1.5031243e-05 -1.0651461e-05 -1.7951081e-05 -375.29988 0 1759832 -375.29988 -375.29988 1.4228199e-07 -1.5918452e-06 -2.411144e-07 2.2598056e-06 -375.29988 0 Loop time of 1.02658 on 1 procs for 862 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 = -375.092853656 -375.299875173 -375.299875173 Force two-norm initial, final = 2.08196 3.65222e-09 Force max component initial, final = 1.31095 2.9485e-09 Final line search alpha, max atom move = 1 2.9485e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92179 | 0.92179 | 0.92179 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018788 | 0.018788 | 0.018788 | 0.0 | 1.83 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.10 Other | | 0.08476 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17532 ave 17532 max 17532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17532 Ave neighs/atom = 151.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759832 -375.07706 -375.07706 -203.92627 -293.59008 -142.12479 -176.06393 -375.07706 0 1759900 -375.26285 -375.26285 30.601363 17.165227 39.323753 35.315109 -375.26285 0 1760000 -375.26498 -375.26498 6.0867776 21.468306 3.0723118 -6.2802855 -375.26498 0 1760100 -375.26524 -375.26524 -1.1839166 0.2274003 -8.6654461 4.8862961 -375.26524 0 1760200 -375.26527 -375.26527 0.39555478 -5.1607836 -0.5767885 6.9242364 -375.26527 0 1760300 -375.26527 -375.26527 -0.68866053 -1.0746531 -0.71216561 -0.27916286 -375.26527 0 1760400 -375.26527 -375.26527 -0.087964064 0.16917675 -0.35876497 -0.074303972 -375.26527 0 1760500 -375.26527 -375.26527 -0.062227784 -0.067266341 -0.10583528 -0.01358173 -375.26527 0 1760600 -375.26527 -375.26527 2.5009709e-05 -0.00016275486 0.00017013149 6.7652492e-05 -375.26527 0 1760649 -375.26527 -375.26527 -1.2835789e-05 7.8781445e-05 -4.6309397e-05 -7.0979416e-05 -375.26527 0 Loop time of 0.950383 on 1 procs for 817 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.077060288 -375.265273644 -375.265273644 Force two-norm initial, final = 1.78696 1.55045e-07 Force max component initial, final = 1.08789 1.03252e-07 Final line search alpha, max atom move = 1 1.03252e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86482 | 0.86482 | 0.86482 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018113 | 0.018113 | 0.018113 | 0.0 | 1.91 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.10 Other | | 0.06628 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760649 -375.0894 -375.0894 1.9070292 111.59761 -82.906042 -22.970485 -375.0894 0 1760700 -375.23294 -375.23294 105.77486 15.681699 191.69436 109.94853 -375.23294 0 1760800 -375.23641 -375.23641 -52.186595 -95.609666 -35.436203 -25.513917 -375.23641 0 1760900 -375.23663 -375.23663 2.1698693 2.0202373 2.3396566 2.149714 -375.23663 0 1761000 -375.23665 -375.23665 1.951656 0.69230848 2.9495635 2.213096 -375.23665 0 1761100 -375.23666 -375.23666 0.46964597 0.039051043 0.59778442 0.77210244 -375.23666 0 1761200 -375.23666 -375.23666 0.51710773 0.34144539 0.7729792 0.43689861 -375.23666 0 1761300 -375.23666 -375.23666 0.41421819 0.44047959 0.076436577 0.72573839 -375.23666 0 1761400 -375.23666 -375.23666 0.11665279 0.21514962 -0.36140332 0.49621205 -375.23666 0 1761500 -375.23666 -375.23666 0.0076616139 0.013500943 0.022834989 -0.01335109 -375.23666 0 1761600 -375.23666 -375.23666 0.00037187058 0.0005269871 -0.0028826795 0.0034713042 -375.23666 0 1761697 -375.23666 -375.23666 -2.5596662e-05 -3.2297168e-05 -2.0496515e-05 -2.3996302e-05 -375.23666 0 Loop time of 1.20152 on 1 procs for 1048 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 = -375.08940438 -375.236659561 -375.236659561 Force two-norm initial, final = 1.66962 6.15081e-08 Force max component initial, final = 1.03311 4.23315e-08 Final line search alpha, max atom move = 1 4.23315e-08 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0928 | 1.0928 | 1.0928 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 2.02 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.11 Other | | 0.08299 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17488 ave 17488 max 17488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17488 Ave neighs/atom = 150.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761697 -375.04645 -375.04645 261.922 344.15823 -249.99168 691.59945 -375.04645 0 1761700 -375.1313 -375.1313 1061.4854 2256.1971 -944.43538 1872.6944 -375.1313 0 1761800 -375.18998 -375.18998 -40.282587 -27.435761 -16.827577 -76.584423 -375.18998 0 1761900 -375.19028 -375.19028 -1.2853248 -3.4749359 -12.829826 12.448788 -375.19028 0 1762000 -375.19029 -375.19029 -0.13083064 -0.86760662 0.53280477 -0.057690063 -375.19029 0 1762100 -375.19029 -375.19029 -0.0075622837 -0.0054260932 -0.011934471 -0.0053262865 -375.19029 0 1762200 -375.19029 -375.19029 4.6283998e-05 0.00051343428 -0.00043641597 6.1833682e-05 -375.19029 0 1762283 -375.19029 -375.19029 1.5417855e-07 7.775759e-07 -7.336999e-07 4.1865963e-07 -375.19029 0 Loop time of 0.678929 on 1 procs for 586 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.046445728 -375.190293598 -375.190293598 Force two-norm initial, final = 1.89876 2.62692e-09 Force max component initial, final = 0.909481 1.0432e-09 Final line search alpha, max atom move = 1 1.0432e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61686 | 0.61686 | 0.61686 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015197 | 0.015197 | 0.015197 | 0.0 | 2.24 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.11 Other | | 0.046 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17496 ave 17496 max 17496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17496 Ave neighs/atom = 150.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762283 -374.98119 -374.98119 183.76156 325.1026 -570.37829 796.56036 -374.98119 0 1762300 -375.11929 -375.11929 219.3855 279.15013 246.73681 132.26958 -375.11929 0 1762400 -375.13601 -375.13601 212.51457 392.54872 2.6073935 242.38759 -375.13601 0 1762500 -375.36501 -375.36501 -69.955763 -320.03433 -187.89352 298.06056 -375.36501 0 1762600 -375.39885 -375.39885 -73.813396 -225.96648 -7.792014 12.318305 -375.39885 0 1762700 -375.40235 -375.40235 6.3492074 7.1550598 10.055159 1.8374037 -375.40235 0 1762800 -375.40238 -375.40238 0.98240721 3.6000049 -0.24434677 -0.40843644 -375.40238 0 1762900 -375.40238 -375.40238 0.26455613 0.35441578 0.054640309 0.3846123 -375.40238 0 1763000 -375.40238 -375.40238 -0.014484875 -0.012365338 -0.017287194 -0.013802094 -375.40238 0 1763018 -375.40238 -375.40238 -0.0014061892 -0.00083452577 -0.0020728624 -0.0013111796 -375.40238 0 Loop time of 0.904498 on 1 procs for 735 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.981192881 -375.402381159 -375.402381159 Force two-norm initial, final = 2.01742 5.43284e-06 Force max component initial, final = 1.0421 2.68643e-06 Final line search alpha, max atom move = 1 2.68643e-06 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77996 | 0.77996 | 0.77996 | 0.0 | 86.23 Neigh | 0.045993 | 0.045993 | 0.045993 | 0.0 | 5.08 Comm | 0.018078 | 0.018078 | 0.018078 | 0.0 | 2.00 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.10 Other | | 0.0594 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17710 ave 17710 max 17710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17710 Ave neighs/atom = 152.672 Neighbor list builds = 78 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763018 -375.47199 -375.47199 -205.99259 674.27792 -597.65117 -694.60453 -375.47199 0 1763100 -375.65269 -375.65269 68.060933 -26.618663 112.61239 118.18907 -375.65269 0 1763200 -375.65454 -375.65454 -1.723186 65.063005 35.151647 -105.38421 -375.65454 0 1763300 -375.65506 -375.65506 2.9659245 1.4117435 2.0276628 5.4583671 -375.65506 0 1763400 -375.65506 -375.65506 -0.21759344 0.11074806 -0.75734774 -0.0061806539 -375.65506 0 1763500 -375.65506 -375.65506 -0.019308327 -0.048358487 -0.024892151 0.015325656 -375.65506 0 1763600 -375.65506 -375.65506 -0.0048460856 -0.0062245628 -0.004431794 -0.0038819001 -375.65506 0 1763700 -375.65506 -375.65506 -0.00079006349 -0.0018638294 0.0006276665 -0.0011340276 -375.65506 0 1763800 -375.65506 -375.65506 6.358692e-06 1.8402947e-07 6.7415795e-06 1.2150467e-05 -375.65506 0 1763900 -375.65506 -375.65506 9.2464879e-09 -1.5745084e-08 -4.5241259e-08 8.8725806e-08 -375.65506 0 1763998 -375.65506 -375.65506 1.3632239e-08 3.7057184e-09 1.4787906e-08 2.2403093e-08 -375.65506 0 Loop time of 1.14349 on 1 procs for 980 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 = -375.471986343 -375.655064286 -375.655064286 Force two-norm initial, final = 2.18956 3.62233e-11 Force max component initial, final = 0.899794 2.90391e-11 Final line search alpha, max atom move = 1 2.90391e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0428 | 1.0428 | 1.0428 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 1.87 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.11 Other | | 0.07789 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 152.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763998 -375.67762 -375.67762 -27.090448 448.1825 -427.75514 -101.6987 -375.67762 0 1764000 -375.7006 -375.7006 -2286.5546 -4019.2604 -869.14121 -1971.2623 -375.7006 0 1764100 -375.90046 -375.90046 80.617905 -2.0502281 93.196773 150.70717 -375.90046 0 1764200 -375.90294 -375.90294 -10.982919 -15.515503 -33.628731 16.195479 -375.90294 0 1764300 -375.90307 -375.90307 1.4494789 1.8837025 -0.38643524 2.8511694 -375.90307 0 1764400 -375.90308 -375.90308 -0.5945491 -1.1310064 -0.15407361 -0.49856733 -375.90308 0 1764500 -375.90308 -375.90308 -0.43281745 -0.7179163 -0.017908332 -0.56262773 -375.90308 0 1764600 -375.90308 -375.90308 -0.20837842 -0.27631205 -0.31912703 -0.029696187 -375.90308 0 1764700 -375.90308 -375.90308 -0.06242854 -0.102527 -0.024236046 -0.060522573 -375.90308 0 1764800 -375.90308 -375.90308 0.00095924836 0.0010104748 0.00096349067 0.00090377956 -375.90308 0 1764835 -375.90308 -375.90308 -5.9970351e-05 -4.5378707e-05 -6.0289069e-05 -7.4243276e-05 -375.90308 0 Loop time of 0.966772 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.677620456 -375.903077836 -375.903077836 Force two-norm initial, final = 1.82138 1.86488e-07 Force max component initial, final = 0.580217 9.60074e-08 Final line search alpha, max atom move = 1 9.60074e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88011 | 0.88011 | 0.88011 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018256 | 0.018256 | 0.018256 | 0.0 | 1.89 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.11 Other | | 0.06718 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 151.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764835 -375.94325 -375.94325 113.44667 -50.07794 -122.1589 512.57685 -375.94325 0 1764900 -376.16879 -376.16879 53.314135 123.42334 -7.4048953 43.923958 -376.16879 0 1765000 -376.17321 -376.17321 -35.179156 -35.486011 -45.86406 -24.187398 -376.17321 0 1765100 -376.17327 -376.17327 3.1061878 2.0443883 1.2737423 6.000433 -376.17327 0 1765200 -376.17327 -376.17327 -0.099833772 0.819888 -0.62981721 -0.48957211 -376.17327 0 1765300 -376.17327 -376.17327 -0.0030771713 0.00041332644 -0.0002528934 -0.009391947 -376.17327 0 1765320 -376.17327 -376.17327 -0.00020826933 -0.00070422193 -0.0011381507 0.0012175646 -376.17327 0 Loop time of 0.57925 on 1 procs for 485 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 = -375.943251007 -376.173274182 -376.173274182 Force two-norm initial, final = 1.70774 5.11623e-06 Force max component initial, final = 0.662958 1.96625e-06 Final line search alpha, max atom move = 1 1.96625e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52754 | 0.52754 | 0.52754 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010646 | 0.010646 | 0.010646 | 0.0 | 1.84 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.11 Other | | 0.04033 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17634 ave 17634 max 17634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17634 Ave neighs/atom = 152.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765320 -376.23794 -376.23794 -84.736189 -966.69186 -40.125338 752.60863 -376.23794 0 1765400 -376.40953 -376.40953 -192.57561 -319.12238 -115.59096 -143.01348 -376.40953 0 1765500 -376.41353 -376.41353 19.024359 20.043232 6.3391475 30.690696 -376.41353 0 1765600 -376.41381 -376.41381 38.318796 17.807887 56.474916 40.673587 -376.41381 0 1765700 -376.41383 -376.41383 1.7044748 1.318602 2.4794824 1.31534 -376.41383 0 1765800 -376.41383 -376.41383 -0.081535451 -0.077366409 -0.10416082 -0.063079126 -376.41383 0 1765900 -376.41383 -376.41383 -0.01026421 -0.0079967637 -0.010363669 -0.012432196 -376.41383 0 1766000 -376.41383 -376.41383 -1.5720368e-05 -1.1118089e-05 -2.4492331e-05 -1.1550686e-05 -376.41383 0 1766100 -376.41383 -376.41383 -2.9216048e-09 -2.96389e-09 -5.9960108e-09 1.9508646e-10 -376.41383 0 1766200 -376.41383 -376.41383 -1.6142378e-09 -3.2292573e-09 8.6296137e-09 -1.024307e-08 -376.41383 0 1766239 -376.41383 -376.41383 3.2771471e-10 -2.3279753e-10 9.7629097e-11 1.1183125e-09 -376.41383 0 Loop time of 1.08692 on 1 procs for 919 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 = -376.23793838 -376.413831741 -376.413831741 Force two-norm initial, final = 2.03332 3.14272e-12 Force max component initial, final = 1.24966 1.44295e-12 Final line search alpha, max atom move = 1 1.44295e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9697 | 0.9697 | 0.9697 | 0.0 | 89.22 Neigh | 0.019284 | 0.019284 | 0.019284 | 0.0 | 1.77 Comm | 0.021278 | 0.021278 | 0.021278 | 0.0 | 1.96 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.10 Other | | 0.07536 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17758 ave 17758 max 17758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17758 Ave neighs/atom = 153.086 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766239 -376.43012 -376.43012 -117.23597 -1251.7715 0.24418042 899.8194 -376.43012 0 1766300 -376.53672 -376.53672 -10.064349 -66.189157 -34.493615 70.489725 -376.53672 0 1766400 -376.53731 -376.53731 6.5428343 4.1073882 -13.970832 29.491947 -376.53731 0 1766500 -376.53739 -376.53739 -2.6168885 0.73938 -9.2178674 0.627822 -376.53739 0 1766600 -376.53739 -376.53739 -0.2772721 -0.35517616 -0.33801318 -0.13862696 -376.53739 0 1766700 -376.53739 -376.53739 -0.0026003493 -0.0050959347 -0.0068680021 0.0041628891 -376.53739 0 1766749 -376.53739 -376.53739 0.0093845476 0.012264568 0.0092409029 0.006648172 -376.53739 0 Loop time of 0.596495 on 1 procs for 510 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.430119901 -376.53738693 -376.53738693 Force two-norm initial, final = 2.20834 2.19388e-05 Force max component initial, final = 1.61851 1.59e-05 Final line search alpha, max atom move = 1 1.59e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54325 | 0.54325 | 0.54325 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011153 | 0.011153 | 0.011153 | 0.0 | 1.87 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.12 Other | | 0.04128 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17682 ave 17682 max 17682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17682 Ave neighs/atom = 152.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766749 -376.48954 -376.48954 -158.72752 -1126.8813 192.26042 458.43827 -376.48954 0 1766800 -376.56401 -376.56401 92.394642 40.556086 123.38112 113.24672 -376.56401 0 1766900 -376.56618 -376.56618 32.497396 54.460315 38.310685 4.7211896 -376.56618 0 1767000 -376.56642 -376.56642 4.201294 6.4061043 3.9558401 2.2419376 -376.56642 0 1767100 -376.56643 -376.56643 0.086019553 -0.00029122348 0.14418065 0.11416923 -376.56643 0 1767200 -376.56643 -376.56643 0.020585449 0.01538795 0.022756231 0.023612167 -376.56643 0 1767300 -376.56643 -376.56643 0.00050601322 0.00042339263 0.00058893491 0.00050571211 -376.56643 0 1767400 -376.56643 -376.56643 1.9700902e-05 4.1752164e-05 -2.2441545e-07 1.7574959e-05 -376.56643 0 1767413 -376.56643 -376.56643 1.4165266e-05 2.0915594e-05 1.8779168e-05 2.8010367e-06 -376.56643 0 Loop time of 0.778656 on 1 procs for 664 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 = -376.489535308 -376.566431504 -376.566431504 Force two-norm initial, final = 1.78666 3.89484e-08 Force max component initial, final = 1.4565 2.70709e-08 Final line search alpha, max atom move = 1 2.70709e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70851 | 0.70851 | 0.70851 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014612 | 0.014612 | 0.014612 | 0.0 | 1.88 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.10 Other | | 0.05458 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767413 -376.5781 -376.5781 -457.22253 -1047.791 -7.7978064 -316.07873 -376.5781 0 1767500 -376.64382 -376.64382 -3.1335573 -1.1948251 3.5769958 -11.782843 -376.64382 0 1767600 -376.64386 -376.64386 0.37118066 0.47634454 -0.17635474 0.81355218 -376.64386 0 1767700 -376.64386 -376.64386 0.032433168 0.069400727 0.00080525692 0.02709352 -376.64386 0 1767800 -376.64386 -376.64386 0.014982777 0.071465544 -0.067227512 0.040710297 -376.64386 0 1767900 -376.64386 -376.64386 0.0041779705 0.0099277287 0.0056102126 -0.0030040299 -376.64386 0 1767916 -376.64386 -376.64386 7.5180531e-05 -0.0098199345 0.0089187929 0.0011266831 -376.64386 0 Loop time of 0.589522 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.578099343 -376.643858218 -376.643858218 Force two-norm initial, final = 1.64081 1.78178e-05 Force max component initial, final = 1.35141 1.26764e-05 Final line search alpha, max atom move = 1 1.26764e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5346 | 0.5346 | 0.5346 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 1.89 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.10 Other | | 0.04312 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767916 -376.59231 -376.59231 195.33246 -6.9531494 164.73525 428.21528 -376.59231 0 1768000 -376.60269 -376.60269 1.2428443 -1.964237 -15.940434 21.633203 -376.60269 0 1768100 -376.60285 -376.60285 1.8853468 4.8773349 2.5408638 -1.7621581 -376.60285 0 1768200 -376.60287 -376.60287 2.6408489 1.3789893 2.4690514 4.074506 -376.60287 0 1768300 -376.60287 -376.60287 -0.0015777401 0.0022744539 -0.004533083 -0.0024745911 -376.60287 0 1768383 -376.60287 -376.60287 0.00027818691 0.00034445559 0.00057804021 -8.7935055e-05 -376.60287 0 Loop time of 0.543829 on 1 procs for 467 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 = -376.592314494 -376.602865146 -376.602865146 Force two-norm initial, final = 0.717424 9.14392e-07 Force max component initial, final = 0.551072 7.44272e-07 Final line search alpha, max atom move = 1 7.44272e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49426 | 0.49426 | 0.49426 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010341 | 0.010341 | 0.010341 | 0.0 | 1.90 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.12 Other | | 0.03851 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17770 ave 17770 max 17770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17770 Ave neighs/atom = 153.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768383 -376.69598 -376.69598 -516.53111 -341.81057 -98.980483 -1108.8023 -376.69598 0 1768400 -376.74771 -376.74771 428.87664 674.52662 319.09933 293.00396 -376.74771 0 1768500 -376.76176 -376.76176 -18.957853 -40.703516 -27.342717 11.172675 -376.76176 0 1768600 -376.76182 -376.76182 -2.7500112 -0.98173708 -1.0801316 -6.1881651 -376.76182 0 1768700 -376.76182 -376.76182 0.028490284 0.050332183 0.044244687 -0.0091060169 -376.76182 0 1768800 -376.76182 -376.76182 -0.0007321362 0.0017194844 -0.0033290591 -0.00058683394 -376.76182 0 1768900 -376.76182 -376.76182 8.1736035e-08 1.0428825e-07 1.1504506e-07 2.5874795e-08 -376.76182 0 1768998 -376.76182 -376.76182 -5.6198425e-09 -6.3127867e-09 -8.5230544e-09 -2.0236864e-09 -376.76182 0 Loop time of 0.722996 on 1 procs for 615 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 = -376.695982473 -376.761822945 -376.761822945 Force two-norm initial, final = 1.7308 1.51578e-11 Force max component initial, final = 1.42744 1.09416e-11 Final line search alpha, max atom move = 1 1.09416e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65798 | 0.65798 | 0.65798 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013561 | 0.013561 | 0.013561 | 0.0 | 1.88 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.10 Other | | 0.0506 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17774 ave 17774 max 17774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17774 Ave neighs/atom = 153.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768998 -376.95181 -376.95181 -448.70274 693.596 -157.81057 -1881.8936 -376.95181 0 1769000 -376.95904 -376.95904 -216.32492 -226.04354 -536.90549 113.97426 -376.95904 0 1769100 -377.01974 -377.01974 38.543902 110.13909 67.318407 -61.825787 -377.01974 0 1769200 -377.02025 -377.02025 -1.7992514 -5.8072788 -9.3607212 9.7702458 -377.02025 0 1769300 -377.02032 -377.02032 0.17526813 -0.29153695 0.087843731 0.72949762 -377.02032 0 1769400 -377.02032 -377.02032 0.15286084 0.069530709 0.29113907 0.097912751 -377.02032 0 1769500 -377.02032 -377.02032 0.0098720074 0.011551921 0.0093604938 0.0087036068 -377.02032 0 1769600 -377.02032 -377.02032 0.00026204688 0.00045711681 -0.00037763263 0.00070665645 -377.02032 0 1769700 -377.02032 -377.02032 9.9205046e-06 6.1861984e-06 1.301292e-05 1.0562395e-05 -377.02032 0 1769706 -377.02032 -377.02032 -6.0061618e-07 -8.0896254e-06 4.8801769e-06 1.4076e-06 -377.02032 0 Loop time of 0.847296 on 1 procs for 708 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 = -376.951805215 -377.020316777 -377.020316777 Force two-norm initial, final = 2.73799 2.22181e-08 Force max component initial, final = 2.41672 1.0345e-08 Final line search alpha, max atom move = 1 1.0345e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77246 | 0.77246 | 0.77246 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015905 | 0.015905 | 0.015905 | 0.0 | 1.88 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.10 Other | | 0.05792 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769706 -377.1506 -377.1506 -218.87199 1837.3406 31.592119 -2525.5487 -377.1506 0 1769800 -377.27781 -377.27781 122.67574 22.058995 117.09206 228.87618 -377.27781 0 1769900 -377.28053 -377.28053 12.281477 12.844004 15.537282 8.4631462 -377.28053 0 1770000 -377.28073 -377.28073 1.7495081 2.4496672 -1.2209159 4.0197729 -377.28073 0 1770100 -377.28073 -377.28073 -0.28136891 -1.3549506 -0.73042192 1.2412658 -377.28073 0 1770200 -377.28073 -377.28073 0.02148022 0.067830469 -0.1163455 0.11295569 -377.28073 0 1770300 -377.28073 -377.28073 -0.022663645 -0.02088371 -0.023360542 -0.023746685 -377.28073 0 1770400 -377.28073 -377.28073 -0.011477441 -0.010175553 -0.012576844 -0.011679924 -377.28073 0 1770500 -377.28073 -377.28073 0.00090091973 0.00071696163 0.0010511861 0.00093461143 -377.28073 0 1770600 -377.28073 -377.28073 7.975418e-06 8.5556793e-06 8.7500003e-06 6.6205745e-06 -377.28073 0 1770684 -377.28073 -377.28073 -2.3812531e-08 -2.5890511e-08 -4.1036968e-08 -4.5101129e-09 -377.28073 0 Loop time of 1.19764 on 1 procs for 978 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 = -377.150599813 -377.280731799 -377.280731799 Force two-norm initial, final = 4.12367 8.08611e-11 Force max component initial, final = 3.2388 5.24825e-11 Final line search alpha, max atom move = 1 5.24825e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0555 | 1.0555 | 1.0555 | 0.0 | 88.13 Neigh | 0.037552 | 0.037552 | 0.037552 | 0.0 | 3.14 Comm | 0.023573 | 0.023573 | 0.023573 | 0.0 | 1.97 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.10 Other | | 0.07968 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 152.707 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770684 -377.292 -377.292 72.378543 2589.72 66.990366 -2439.5748 -377.292 0 1770700 -377.45857 -377.45857 -650.61892 -1439.3015 -262.95343 -249.60183 -377.45857 0 1770800 -377.50185 -377.50185 10.827311 -50.876336 75.429696 7.9285728 -377.50185 0 1770900 -377.5051 -377.5051 40.157873 11.728724 63.532596 45.212299 -377.5051 0 1771000 -377.50534 -377.50534 2.2658551 5.4201084 1.7493502 -0.37189339 -377.50534 0 1771100 -377.50535 -377.50535 0.84463103 1.4742227 0.66258345 0.39708694 -377.50535 0 1771200 -377.50535 -377.50535 -0.35552606 -0.258171 -0.4452533 -0.36315388 -377.50535 0 1771300 -377.50535 -377.50535 -0.029899165 -0.11067372 0.17314784 -0.15217161 -377.50535 0 1771400 -377.50535 -377.50535 6.1286892e-05 -0.0081157951 0.0021768785 0.0061227772 -377.50535 0 1771500 -377.50535 -377.50535 -8.2146391e-05 -0.00039730668 3.8505802e-05 0.00011236171 -377.50535 0 1771541 -377.50535 -377.50535 -3.0501096e-05 -3.4694962e-05 -1.6626093e-05 -4.0182233e-05 -377.50535 0 Loop time of 1.06687 on 1 procs for 857 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 = -377.292001598 -377.505346773 -377.505346773 Force two-norm initial, final = 4.70256 9.7953e-08 Force max component initial, final = 3.31599 5.17163e-08 Final line search alpha, max atom move = 1 5.17163e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93254 | 0.93254 | 0.93254 | 0.0 | 87.41 Neigh | 0.042436 | 0.042436 | 0.042436 | 0.0 | 3.98 Comm | 0.021009 | 0.021009 | 0.021009 | 0.0 | 1.97 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.10 Other | | 0.06963 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18088 ave 18088 max 18088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18088 Ave neighs/atom = 155.931 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771541 -377.35825 -377.35825 687.85559 2880.5852 372.94357 -1189.962 -377.35825 0 1771600 -377.5832 -377.5832 -101.08996 -2.8194422 -165.13598 -135.31445 -377.5832 0 1771700 -377.58546 -377.58546 -3.8123178 -14.192447 1.8112378 0.9442562 -377.58546 0 1771800 -377.5857 -377.5857 -0.02492658 0.59284569 -0.019471522 -0.6481539 -377.5857 0 1771900 -377.58572 -377.58572 -2.2505155 -2.5933283 -2.1411372 -2.017081 -377.58572 0 1772000 -377.58572 -377.58572 -0.0010911395 0.012748005 -0.017126409 0.0011049854 -377.58572 0 1772012 -377.58572 -377.58572 -0.00019518224 -0.0019281463 -0.0012976396 0.0026402392 -377.58572 0 Loop time of 0.561381 on 1 procs for 471 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 = -377.35825214 -377.585715532 -377.585715532 Force two-norm initial, final = 4.23581 4.76936e-06 Force max component initial, final = 3.68797 3.39398e-06 Final line search alpha, max atom move = 1 3.39398e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51191 | 0.51191 | 0.51191 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010807 | 0.010807 | 0.010807 | 0.0 | 1.92 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.10 Other | | 0.038 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17894 ave 17894 max 17894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17894 Ave neighs/atom = 154.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772012 -377.1405 -377.1405 1605.5017 3107.2054 956.68124 752.61847 -377.1405 0 1772100 -377.40809 -377.40809 -21.420019 -23.724687 -18.500162 -22.035209 -377.40809 0 1772200 -377.40825 -377.40825 0.12199422 -1.9559802 2.8693434 -0.54738047 -377.40825 0 1772300 -377.40826 -377.40826 1.4019281 0.65612165 3.2174329 0.3322297 -377.40826 0 1772400 -377.40826 -377.40826 -1.0163498 -0.5865844 -1.4533317 -1.0091331 -377.40826 0 1772500 -377.40826 -377.40826 -0.010084501 -0.0041068162 -0.01920066 -0.0069460271 -377.40826 0 1772600 -377.40826 -377.40826 -3.2203881e-05 -5.5817022e-05 -0.00031563445 0.00027483983 -377.40826 0 1772700 -377.40826 -377.40826 3.6947717e-06 2.1174877e-06 2.0924599e-06 6.8743674e-06 -377.40826 0 1772800 -377.40826 -377.40826 2.2734934e-08 6.4241923e-08 -3.4883132e-08 3.8846012e-08 -377.40826 0 1772861 -377.40826 -377.40826 1.6840889e-08 7.9357282e-09 1.679027e-08 2.5796669e-08 -377.40826 0 Loop time of 0.99549 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 = -377.140504443 -377.408264631 -377.408264631 Force two-norm initial, final = 4.5582 4.23686e-11 Force max component initial, final = 3.98305 3.31133e-11 Final line search alpha, max atom move = 1 3.31133e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90471 | 0.90471 | 0.90471 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 1.85 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.10 Other | | 0.07115 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17930 ave 17930 max 17930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17930 Ave neighs/atom = 154.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772861 -376.68782 -376.68782 1844.6396 1928.1569 1375.3688 2230.3932 -376.68782 0 1772900 -377.00353 -377.00353 323.58397 431.57074 367.98495 171.19621 -377.00353 0 1773000 -377.02381 -377.02381 9.5531022 65.869911 6.1414959 -43.352101 -377.02381 0 1773100 -377.02527 -377.02527 11.635145 18.311121 9.6669072 6.9274083 -377.02527 0 1773200 -377.02529 -377.02529 0.73125284 0.28257382 1.0786426 0.83254212 -377.02529 0 1773300 -377.02529 -377.02529 -0.05449509 -0.10640288 -0.027301656 -0.029780733 -377.02529 0 1773400 -377.02529 -377.02529 0.010322199 0.011892164 0.010365758 0.0087086742 -377.02529 0 1773427 -377.02529 -377.02529 0.00016073305 0.0019064333 0.0021725455 -0.0035967796 -377.02529 0 Loop time of 0.665542 on 1 procs for 566 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.687816123 -377.025290642 -377.025290642 Force two-norm initial, final = 4.59274 7.61333e-06 Force max component initial, final = 2.86472 4.61826e-06 Final line search alpha, max atom move = 1 4.61826e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60756 | 0.60756 | 0.60756 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012189 | 0.012189 | 0.012189 | 0.0 | 1.83 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.11 Other | | 0.04495 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773427 -376.23913 -376.23913 2182.5543 1199.2004 1633.5327 3714.9297 -376.23913 0 1773500 -376.62867 -376.62867 127.57429 58.073457 151.54508 173.10432 -376.62867 0 1773600 -376.63823 -376.63823 -58.013949 -264.50322 112.77588 -22.314505 -376.63823 0 1773700 -376.63982 -376.63982 -0.27784126 0.37115147 -0.5123372 -0.69233807 -376.63982 0 1773800 -376.63984 -376.63984 -0.16100915 -0.65466187 0.34271364 -0.17107922 -376.63984 0 1773900 -376.63984 -376.63984 0.027657324 0.027165632 0.031503976 0.024302363 -376.63984 0 1774000 -376.63984 -376.63984 0.012660838 0.018376372 0.014595101 0.0050110414 -376.63984 0 1774030 -376.63984 -376.63984 0.0018999978 -0.0019846687 0.00011841711 0.0075662451 -376.63984 0 Loop time of 0.731447 on 1 procs for 603 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 = -376.239129653 -376.639836243 -376.639836243 Force two-norm initial, final = 5.88949 1.10651e-05 Force max component initial, final = 4.77472 9.70666e-06 Final line search alpha, max atom move = 1 9.70666e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65215 | 0.65215 | 0.65215 | 0.0 | 89.16 Neigh | 0.015138 | 0.015138 | 0.015138 | 0.0 | 2.07 Comm | 0.014134 | 0.014134 | 0.014134 | 0.0 | 1.93 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.10 Other | | 0.04915 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2587 ave 2587 max 2587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 154.034 Neighbor list builds = 26 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774030 -376.07288 -376.07288 1680.67 144.38471 998.76679 3898.8585 -376.07288 0 1774100 -376.40742 -376.40742 66.745029 58.296286 70.763218 71.175583 -376.40742 0 1774200 -376.41468 -376.41468 -18.387409 -15.598209 -11.67593 -27.88809 -376.41468 0 1774300 -376.41592 -376.41592 -1.4066718 -6.1995152 -1.2841433 3.263643 -376.41592 0 1774400 -376.41593 -376.41593 -0.64128158 -0.28323331 -0.8586203 -0.78199111 -376.41593 0 1774500 -376.41593 -376.41593 -0.10680681 -0.10422815 -0.082524882 -0.1336674 -376.41593 0 1774600 -376.41593 -376.41593 -0.016686301 0.024191456 -0.076304678 0.0020543181 -376.41593 0 1774700 -376.41593 -376.41593 -0.0094500261 -0.0085502047 -0.0077826129 -0.012017261 -376.41593 0 1774710 -376.41593 -376.41593 -0.01429324 -0.01466352 -0.027943035 -0.00027316593 -376.41593 0 Loop time of 0.840999 on 1 procs for 680 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 = -376.072875057 -376.415928726 -376.415928726 Force two-norm initial, final = 5.62287 4.1615e-05 Force max component initial, final = 5.02257 3.61259e-05 Final line search alpha, max atom move = 1 3.61259e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7332 | 0.7332 | 0.7332 | 0.0 | 87.18 Neigh | 0.034759 | 0.034759 | 0.034759 | 0.0 | 4.13 Comm | 0.016759 | 0.016759 | 0.016759 | 0.0 | 1.99 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.10 Other | | 0.05532 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17838 ave 17838 max 17838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17838 Ave neighs/atom = 153.776 Neighbor list builds = 66 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774710 -376.07577 -376.07577 1190.1814 -249.93465 329.11621 3491.3627 -376.07577 0 1774800 -376.31507 -376.31507 -239.66456 -36.94689 -293.33796 -388.70882 -376.31507 0 1774900 -376.32321 -376.32321 36.306857 9.8849476 54.206646 44.828979 -376.32321 0 1775000 -376.3243 -376.3243 -18.692489 31.665623 -70.605143 -17.137946 -376.3243 0 1775100 -376.32445 -376.32445 -1.2442685 1.9875561 -3.3106096 -2.4097518 -376.32445 0 1775200 -376.32453 -376.32453 -0.14791582 0.017825862 -0.4344943 -0.027079032 -376.32453 0 1775300 -376.32453 -376.32453 -0.15428431 -0.042565831 -0.26403765 -0.15624944 -376.32453 0 1775400 -376.32453 -376.32453 -0.079744988 -0.13449986 -0.038046746 -0.066688357 -376.32453 0 1775500 -376.32453 -376.32453 0.00072449039 0.0021566128 -0.00320171 0.0032185684 -376.32453 0 1775600 -376.32453 -376.32453 -2.2020596e-06 -5.0257836e-06 5.9836506e-06 -7.5640458e-06 -376.32453 0 1775700 -376.32453 -376.32453 9.4532707e-08 -1.1878334e-07 -1.0453147e-06 1.4476962e-06 -376.32453 0 1775724 -376.32453 -376.32453 -4.1074477e-06 -1.4890889e-06 -8.8551098e-06 -1.9781444e-06 -376.32453 0 Loop time of 1.22148 on 1 procs for 1014 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 = -376.075767476 -376.324528521 -376.324528521 Force two-norm initial, final = 4.90527 1.19503e-08 Force max component initial, final = 4.50757 1.14855e-08 Final line search alpha, max atom move = 1 1.14855e-08 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0626 | 1.0626 | 1.0626 | 0.0 | 86.99 Neigh | 0.048718 | 0.048718 | 0.048718 | 0.0 | 3.99 Comm | 0.02516 | 0.02516 | 0.02516 | 0.0 | 2.06 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.10 Other | | 0.08361 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17434 ave 17434 max 17434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17434 Ave neighs/atom = 150.293 Neighbor list builds = 89 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775724 -376.13867 -376.13867 420.97573 -695.4144 -273.40093 2231.7425 -376.13867 0 1775800 -376.25066 -376.25066 29.949246 6.0573279 38.41086 45.37955 -376.25066 0 1775900 -376.25249 -376.25249 9.5867174 15.079771 -20.951519 34.631901 -376.25249 0 1776000 -376.25266 -376.25266 -3.3981988 -3.5635293 -2.4474577 -4.1836095 -376.25266 0 1776100 -376.25277 -376.25277 8.141404 13.232609 -2.0061313 13.197734 -376.25277 0 1776200 -376.25278 -376.25278 -0.17798421 0.25612537 -0.94391991 0.15384189 -376.25278 0 1776300 -376.25278 -376.25278 -0.11152193 -0.14838062 -0.081370246 -0.10481492 -376.25278 0 1776400 -376.25278 -376.25278 0.0026658102 0.014561793 0.011806256 -0.018370618 -376.25278 0 1776500 -376.25278 -376.25278 2.3018659e-05 2.5785866e-05 3.3328888e-05 9.9412234e-06 -376.25278 0 1776562 -376.25278 -376.25278 5.8211958e-08 2.1825943e-07 4.5172327e-07 -4.9534682e-07 -376.25278 0 Loop time of 0.980943 on 1 procs for 838 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 = -376.138666827 -376.252781266 -376.252781266 Force two-norm initial, final = 3.33424 3.39503e-09 Force max component initial, final = 2.89155 8.28457e-10 Final line search alpha, max atom move = 1 8.28457e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89387 | 0.89387 | 0.89387 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018474 | 0.018474 | 0.018474 | 0.0 | 1.88 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.11 Other | | 0.06736 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17666 ave 17666 max 17666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17666 Ave neighs/atom = 152.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776562 -376.0387 -376.0387 -12.475427 -875.56413 -525.55427 1363.6921 -376.0387 0 1776600 -376.11625 -376.11625 -72.583828 -166.77457 38.060927 -89.037844 -376.11625 0 1776700 -376.11969 -376.11969 30.385458 99.11725 -26.56781 18.606935 -376.11969 0 1776800 -376.12007 -376.12007 -3.0600263 -4.342796 -3.1252655 -1.7120174 -376.12007 0 1776900 -376.12007 -376.12007 0.23571706 -0.28090785 0.23886119 0.74919782 -376.12007 0 1777000 -376.12007 -376.12007 -0.036171512 -0.020032309 -0.04518638 -0.043295849 -376.12007 0 1777100 -376.12007 -376.12007 -0.0083311739 -0.0067619664 -0.0079101228 -0.010321433 -376.12007 0 1777200 -376.12007 -376.12007 -6.4586231e-05 8.4391593e-05 -0.00023519091 -4.2959378e-05 -376.12007 0 1777300 -376.12007 -376.12007 4.3592761e-06 1.7379023e-05 -3.8323848e-05 3.4022653e-05 -376.12007 0 1777400 -376.12007 -376.12007 8.0587617e-09 -7.3598106e-09 2.3464834e-08 8.071262e-09 -376.12007 0 1777413 -376.12007 -376.12007 1.2870132e-09 2.7976917e-09 1.4606556e-10 9.1728229e-10 -376.12007 0 Loop time of 0.994295 on 1 procs for 851 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 = -376.03869652 -376.120072682 -376.120072682 Force two-norm initial, final = 2.44406 8.71738e-12 Force max component initial, final = 1.76869 3.62812e-12 Final line search alpha, max atom move = 1 3.62812e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90574 | 0.90574 | 0.90574 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018624 | 0.018624 | 0.018624 | 0.0 | 1.87 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.11 Other | | 0.06868 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17584 ave 17584 max 17584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17584 Ave neighs/atom = 151.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777413 -375.86132 -375.86132 -62.554779 -614.54406 -169.72031 596.60003 -375.86132 0 1777500 -375.92304 -375.92304 106.19586 67.515879 123.50591 127.56579 -375.92304 0 1777600 -375.92489 -375.92489 5.4126676 8.4295522 -0.081172236 7.8896229 -375.92489 0 1777700 -375.92495 -375.92495 0.056809369 -0.084678593 1.3820419 -1.1269352 -375.92495 0 1777800 -375.92496 -375.92496 -0.13442759 0.20969604 -0.4284995 -0.18447932 -375.92496 0 1777900 -375.92496 -375.92496 -0.0030835956 -0.0043348653 -0.0034275114 -0.0014884101 -375.92496 0 1778000 -375.92496 -375.92496 -3.005755e-05 -4.2997303e-05 -5.0853828e-05 3.6784801e-06 -375.92496 0 1778100 -375.92496 -375.92496 -5.7944917e-07 -2.9990492e-07 -8.2426317e-07 -6.1417943e-07 -375.92496 0 1778200 -375.92496 -375.92496 1.0549847e-08 5.8750682e-09 1.1908937e-08 1.3865534e-08 -375.92496 0 1778220 -375.92496 -375.92496 -3.7884965e-09 -2.5745199e-09 -1.3033413e-09 -7.4876282e-09 -375.92496 0 Loop time of 0.94209 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 = -375.861323655 -375.924957982 -375.924957982 Force two-norm initial, final = 1.36777 1.13074e-11 Force max component initial, final = 0.796766 9.71701e-12 Final line search alpha, max atom move = 1 9.71701e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85834 | 0.85834 | 0.85834 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 1.87 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.11 Other | | 0.06498 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17578 ave 17578 max 17578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17578 Ave neighs/atom = 151.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778220 -375.62435 -375.62435 117.4465 276.3807 171.32749 -95.368682 -375.62435 0 1778300 -375.75353 -375.75353 112.30805 152.44448 -89.93521 274.41489 -375.75353 0 1778400 -375.7562 -375.7562 -5.8335426 -9.2102277 -6.8950337 -1.3953663 -375.7562 0 1778500 -375.75638 -375.75638 -27.369907 -36.939562 -27.309197 -17.860962 -375.75638 0 1778600 -375.75641 -375.75641 -1.503961 -0.32421253 -5.0859213 0.89825091 -375.75641 0 1778700 -375.75641 -375.75641 0.15155046 0.11036879 0.086046959 0.25823562 -375.75641 0 1778800 -375.75641 -375.75641 0.01088636 -0.011312959 0.014660701 0.029311339 -375.75641 0 1778861 -375.75641 -375.75641 -0.010828478 -0.0082348196 -0.0077034115 -0.016547202 -375.75641 0 Loop time of 0.776056 on 1 procs for 641 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 = -375.624345997 -375.756413917 -375.756413917 Force two-norm initial, final = 0.803753 2.76758e-05 Force max component initial, final = 0.35824 2.14797e-05 Final line search alpha, max atom move = 1 2.14797e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68791 | 0.68791 | 0.68791 | 0.0 | 88.64 Neigh | 0.018746 | 0.018746 | 0.018746 | 0.0 | 2.42 Comm | 0.016288 | 0.016288 | 0.016288 | 0.0 | 2.10 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.05214 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 152.845 Neighbor list builds = 36 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778861 -375.63279 -375.63279 -332.63037 123.9132 -32.855662 -1088.9486 -375.63279 0 1778900 -375.75703 -375.75703 -103.81682 -6.5664329 -242.99092 -61.89312 -375.75703 0 1779000 -375.7686 -375.7686 38.638733 49.871368 25.436468 40.608364 -375.7686 0 1779100 -375.76898 -375.76898 0.78876222 1.3351088 1.933677 -0.90249919 -375.76898 0 1779200 -375.76898 -375.76898 0.35472564 0.53030576 0.44715065 0.0867205 -375.76898 0 1779300 -375.76898 -375.76898 -0.0046071165 0.00082774607 -0.017790869 0.0031417736 -375.76898 0 1779388 -375.76898 -375.76898 0.00065587722 0.00077296313 0.00069924815 0.00049542038 -375.76898 0 Loop time of 0.614224 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.632792716 -375.768978264 -375.768978264 Force two-norm initial, final = 1.67549 1.67543e-06 Force max component initial, final = 1.41166 1.00108e-06 Final line search alpha, max atom move = 1 1.00108e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55912 | 0.55912 | 0.55912 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011615 | 0.011615 | 0.011615 | 0.0 | 1.89 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.04276 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 152.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779388 -375.80972 -375.80972 -254.26721 829.98541 38.551836 -1631.3389 -375.80972 0 1779400 -375.89025 -375.89025 -287.09052 -333.93792 -334.29972 -193.03393 -375.89025 0 1779500 -375.90483 -375.90483 28.479054 24.944769 41.137639 19.354753 -375.90483 0 1779600 -375.90538 -375.90538 -2.9152031 -0.9135611 -2.4772287 -5.3548193 -375.90538 0 1779700 -375.90545 -375.90545 -2.3957782 -0.55234154 -4.0414516 -2.5935415 -375.90545 0 1779800 -375.90545 -375.90545 -0.088676521 -0.11653482 -0.13738685 -0.012107898 -375.90545 0 1779900 -375.90545 -375.90545 -0.0038059732 -0.00094341132 -0.0053451278 -0.0051293805 -375.90545 0 1779970 -375.90545 -375.90545 -4.0928769e-05 0.00033433034 -0.00028888818 -0.00016822847 -375.90545 0 Loop time of 0.696591 on 1 procs for 582 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 = -375.809722931 -375.905449059 -375.905449059 Force two-norm initial, final = 2.57669 6.17094e-07 Force max component initial, final = 2.11298 4.31622e-07 Final line search alpha, max atom move = 1 4.31622e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62815 | 0.62815 | 0.62815 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012758 | 0.012758 | 0.012758 | 0.0 | 1.83 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0067976 | 0.0067976 | 0.0067976 | 0.0 | 0.98 Other | | 0.04878 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17660 ave 17660 max 17660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17660 Ave neighs/atom = 152.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779970 -375.94585 -375.94585 -144.42365 1168.2336 260.29444 -1861.799 -375.94585 0 1780000 -376.05006 -376.05006 4.1157488 41.557447 -47.489968 18.279767 -376.05006 0 1780100 -376.06148 -376.06148 -14.234758 6.5699041 -7.2035707 -42.070609 -376.06148 0 1780200 -376.06208 -376.06208 -24.501267 -8.283396 -37.642148 -27.578256 -376.06208 0 1780300 -376.06217 -376.06217 2.4513784 4.7556717 -1.5978545 4.1963179 -376.06217 0 1780400 -376.06218 -376.06218 4.9823179 0.73687227 7.613233 6.5968484 -376.06218 0 1780500 -376.06218 -376.06218 -0.045975742 -0.1747176 -0.079641505 0.11643188 -376.06218 0 1780600 -376.06218 -376.06218 2.7379736e-05 0.00037737755 -0.00049179894 0.00019656059 -376.06218 0 1780637 -376.06218 -376.06218 0.00070942405 0.0001986775 0.0011273925 0.00080220219 -376.06218 0 Loop time of 0.83702 on 1 procs for 667 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 = -375.945846277 -376.062181276 -376.062181276 Force two-norm initial, final = 3.08898 1.85709e-06 Force max component initial, final = 2.40776 1.45426e-06 Final line search alpha, max atom move = 1 1.45426e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7175 | 0.7175 | 0.7175 | 0.0 | 85.72 Neigh | 0.036751 | 0.036751 | 0.036751 | 0.0 | 4.39 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 2.50 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.10 Other | | 0.06089 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17982 ave 17982 max 17982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17982 Ave neighs/atom = 155.017 Neighbor list builds = 67 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780637 -376.08104 -376.08104 -256.29396 856.0265 466.23872 -2091.1471 -376.08104 0 1780700 -376.23702 -376.23702 -190.63955 -130.87639 -306.28261 -134.75965 -376.23702 0 1780800 -376.23908 -376.23908 -57.734812 -41.415012 -28.841372 -102.94805 -376.23908 0 1780900 -376.23931 -376.23931 4.0606645 12.610437 0.73559981 -1.1640431 -376.23931 0 1781000 -376.23936 -376.23936 0.86855498 1.0618743 0.89709756 0.64669312 -376.23936 0 1781100 -376.23936 -376.23936 0.092531168 0.10180875 0.20058946 -0.024804708 -376.23936 0 1781200 -376.23936 -376.23936 0.23976766 0.2015534 0.44342107 0.0743285 -376.23936 0 1781300 -376.23936 -376.23936 0.091698526 0.12027097 0.11550552 0.039319091 -376.23936 0 1781400 -376.23936 -376.23936 -0.0017608351 -0.0028740399 -0.010043852 0.0076353866 -376.23936 0 1781500 -376.23936 -376.23936 4.5810593e-06 3.7835346e-05 -2.9667993e-05 5.5758255e-06 -376.23936 0 1781507 -376.23936 -376.23936 -8.2510983e-06 -1.0495642e-05 -1.4958881e-05 7.0122783e-07 -376.23936 0 Loop time of 1.01042 on 1 procs for 870 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 = -376.08103654 -376.239362657 -376.239362657 Force two-norm initial, final = 3.28195 4.54623e-08 Force max component initial, final = 2.6991 1.92572e-08 Final line search alpha, max atom move = 1 1.92572e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92009 | 0.92009 | 0.92009 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018805 | 0.018805 | 0.018805 | 0.0 | 1.86 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.11 Other | | 0.07027 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17702 ave 17702 max 17702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17702 Ave neighs/atom = 152.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781507 -376.20132 -376.20132 94.414082 951.09522 545.27307 -1213.126 -376.20132 0 1781600 -376.39782 -376.39782 -11.508344 -14.732491 -11.408492 -8.3840486 -376.39782 0 1781700 -376.39794 -376.39794 6.2513345 -0.3164436 5.7045465 13.365901 -376.39794 0 1781800 -376.39795 -376.39795 -1.1069849 1.1760455 -3.1981657 -1.2988344 -376.39795 0 1781900 -376.39795 -376.39795 0.39675389 0.28420986 0.57894934 0.32710246 -376.39795 0 1782000 -376.39795 -376.39795 -0.0013814975 -0.0026721728 -0.0018040786 0.00033175888 -376.39795 0 1782100 -376.39795 -376.39795 -9.0388287e-06 -3.0453252e-05 7.5486241e-06 -4.2118579e-06 -376.39795 0 1782200 -376.39795 -376.39795 2.2039677e-07 -1.4668527e-07 5.5674497e-07 2.5113062e-07 -376.39795 0 1782300 -376.39795 -376.39795 -1.6247549e-08 -2.6564384e-09 -7.565209e-09 -3.8521e-08 -376.39795 0 1782400 -376.39795 -376.39795 -2.5104227e-09 9.9185448e-09 -9.9997906e-09 -7.4500225e-09 -376.39795 0 1782402 -376.39795 -376.39795 -7.4285965e-09 3.5278302e-10 4.4077274e-09 -2.70463e-08 -376.39795 0 Loop time of 1.09278 on 1 procs for 895 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 = -376.2013195 -376.397950261 -376.397950261 Force two-norm initial, final = 2.60669 3.5973e-11 Force max component initial, final = 1.56329 3.48759e-11 Final line search alpha, max atom move = 1 3.48759e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99633 | 0.99633 | 0.99633 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019553 | 0.019553 | 0.019553 | 0.0 | 1.79 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.11 Other | | 0.07557 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782402 -376.35111 -376.35111 145.92788 754.52777 280.47055 -597.21468 -376.35111 0 1782500 -376.565 -376.565 64.323763 92.497159 59.936408 40.537722 -376.565 0 1782600 -376.56639 -376.56639 9.999114 -9.8500399 32.210621 7.6367608 -376.56639 0 1782700 -376.56664 -376.56664 -1.3485128 -4.4137311 8.5778799 -8.2096871 -376.56664 0 1782800 -376.56665 -376.56665 1.1377712 4.4282021 -0.10361851 -0.91127001 -376.56665 0 1782900 -376.56665 -376.56665 0.16246213 0.20814159 0.069968635 0.20927617 -376.56665 0 1783000 -376.56665 -376.56665 0.03229558 0.049872478 -0.024472867 0.071487128 -376.56665 0 1783054 -376.56665 -376.56665 0.0059826955 0.0034443429 0.021374854 -0.0068711103 -376.56665 0 Loop time of 0.779037 on 1 procs for 652 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 = -376.351106326 -376.566650578 -376.566650578 Force two-norm initial, final = 2.09734 3.13002e-05 Force max component initial, final = 0.97197 2.75405e-05 Final line search alpha, max atom move = 1 2.75405e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71147 | 0.71147 | 0.71147 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014242 | 0.014242 | 0.014242 | 0.0 | 1.83 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.11 Other | | 0.05237 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783054 -376.51162 -376.51162 -122.66311 -204.16136 43.144121 -206.9721 -376.51162 0 1783100 -376.70866 -376.70866 -29.718931 62.733153 -68.447746 -83.442201 -376.70866 0 1783200 -376.71072 -376.71072 -0.86592797 -3.5381526 5.4774315 -4.5370628 -376.71072 0 1783300 -376.71088 -376.71088 -5.1242856 -2.8504496 -8.0766762 -4.4457309 -376.71088 0 1783400 -376.71089 -376.71089 3.1380095 3.0819879 3.3865655 2.945475 -376.71089 0 1783500 -376.71089 -376.71089 -0.016831821 -0.019574766 -0.0017461357 -0.029174561 -376.71089 0 1783600 -376.71089 -376.71089 -0.0032644471 -0.0021374749 -0.0047849554 -0.0028709109 -376.71089 0 1783700 -376.71089 -376.71089 -7.1778945e-06 -1.5352079e-06 5.5942104e-06 -2.5592686e-05 -376.71089 0 1783750 -376.71089 -376.71089 -5.9467999e-06 -1.0153528e-06 -1.0079181e-05 -6.7458656e-06 -376.71089 0 Loop time of 0.800636 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 = -376.511616425 -376.710889684 -376.710889684 Force two-norm initial, final = 1.70376 1.57166e-08 Force max component initial, final = 0.601381 1.29809e-08 Final line search alpha, max atom move = 1 1.29809e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73004 | 0.73004 | 0.73004 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014955 | 0.014955 | 0.014955 | 0.0 | 1.87 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.10 Other | | 0.05469 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783750 -376.61869 -376.61869 -123.45124 -925.08837 -101.55165 656.2863 -376.61869 0 1783800 -376.80471 -376.80471 -14.64503 -4.2334886 -42.762144 3.0605425 -376.80471 0 1783900 -376.80798 -376.80798 -9.729108 9.8101109 -2.5112635 -36.486171 -376.80798 0 1784000 -376.80837 -376.80837 -1.1025704 -1.2589682 -1.7245205 -0.32422251 -376.80837 0 1784100 -376.80839 -376.80839 -0.22258581 1.8795723 0.95881227 -3.506142 -376.80839 0 1784200 -376.80839 -376.80839 0.16473775 -0.0058229682 0.19451097 0.30552525 -376.80839 0 1784300 -376.80839 -376.80839 0.17645294 0.20324592 0.044731631 0.28138128 -376.80839 0 1784400 -376.80839 -376.80839 0.18578188 0.27983156 0.019722046 0.25779202 -376.80839 0 1784500 -376.80839 -376.80839 0.016077561 0.087706202 -0.036106468 -0.0033670499 -376.80839 0 1784600 -376.80839 -376.80839 -0.000104447 0.00029830782 0.0021138939 -0.0027255428 -376.80839 0 1784700 -376.80839 -376.80839 6.9935832e-06 3.0361088e-05 -4.3884871e-05 3.4504533e-05 -376.80839 0 1784800 -376.80839 -376.80839 7.1945755e-08 8.0725326e-08 -6.0631435e-07 7.4142629e-07 -376.80839 0 1784900 -376.80839 -376.80839 -3.592026e-09 1.1993876e-08 -1.6856027e-08 -5.9139267e-09 -376.80839 0 1784912 -376.80839 -376.80839 -1.1219052e-07 -1.0526951e-07 -9.8778563e-08 -1.325235e-07 -376.80839 0 Loop time of 1.34797 on 1 procs for 1162 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 = -376.618689521 -376.808388616 -376.808388616 Force two-norm initial, final = 2.15177 2.52944e-10 Force max component initial, final = 1.19147 1.70052e-10 Final line search alpha, max atom move = 1 1.70052e-10 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2283 | 1.2283 | 1.2283 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025279 | 0.025279 | 0.025279 | 0.0 | 1.88 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.11 Other | | 0.09275 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 152.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784912 -376.66993 -376.66993 -114.57582 -1371.1778 -174.7657 1202.216 -376.66993 0 1785000 -376.82742 -376.82742 16.613917 42.653558 50.408829 -43.220637 -376.82742 0 1785100 -376.82769 -376.82769 5.9863887 21.84215 -6.9629577 3.0799736 -376.82769 0 1785200 -376.82771 -376.82771 -0.23787863 -0.45726762 0.077664976 -0.33403324 -376.82771 0 1785300 -376.82772 -376.82772 -0.0067872869 0.023812111 -0.026857948 -0.017316024 -376.82772 0 1785400 -376.82772 -376.82772 -0.0016541018 -0.00101455 -0.0041702731 0.00022251769 -376.82772 0 1785424 -376.82772 -376.82772 -8.6099471e-05 -0.00071092499 -0.00032255362 0.0007751802 -376.82772 0 Loop time of 0.598411 on 1 procs for 512 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 = -376.669927738 -376.827716163 -376.827716163 Force two-norm initial, final = 2.74295 1.55137e-06 Force max component initial, final = 1.76636 9.94762e-07 Final line search alpha, max atom move = 1 9.94762e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54457 | 0.54457 | 0.54457 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01119 | 0.01119 | 0.01119 | 0.0 | 1.87 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.10 Other | | 0.04192 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785424 -376.64076 -376.64076 456.10401 -783.06085 99.044103 2052.3288 -376.64076 0 1785500 -376.76817 -376.76817 -158.56924 -146.67576 -261.17909 -67.852878 -376.76817 0 1785600 -376.77576 -376.77576 28.644781 11.044231 30.449501 44.440612 -376.77576 0 1785700 -376.77602 -376.77602 -0.59339147 -1.3916336 0.01189829 -0.40043915 -376.77602 0 1785800 -376.77603 -376.77603 -0.27225435 0.42237162 0.22493772 -1.4640724 -376.77603 0 1785900 -376.77603 -376.77603 -0.078591066 -0.099312708 -0.091915197 -0.044545294 -376.77603 0 1786000 -376.77603 -376.77603 -0.015207494 -0.0091638044 -0.020748259 -0.015710418 -376.77603 0 1786100 -376.77603 -376.77603 -0.00060338311 -0.00079223178 -0.00039254828 -0.00062536927 -376.77603 0 1786200 -376.77603 -376.77603 -1.1534809e-06 2.3582873e-06 -5.290968e-06 -5.2776184e-07 -376.77603 0 1786300 -376.77603 -376.77603 -2.7710253e-08 -3.3821473e-08 -2.2877121e-08 -2.6432165e-08 -376.77603 0 1786324 -376.77603 -376.77603 1.3817504e-08 2.7441606e-08 6.4992165e-09 7.5116899e-09 -376.77603 0 Loop time of 1.0525 on 1 procs for 900 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 = -376.64075779 -376.776027869 -376.776027869 Force two-norm initial, final = 3.07915 3.79616e-11 Force max component initial, final = 2.64126 3.54045e-11 Final line search alpha, max atom move = 1 3.54045e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95846 | 0.95846 | 0.95846 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0198 | 0.0198 | 0.0198 | 0.0 | 1.88 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.11 Other | | 0.07292 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786324 -376.62886 -376.62886 432.6056 -940.78339 168.53682 2070.0634 -376.62886 0 1786400 -376.73416 -376.73416 -24.845263 15.339351 -83.5968 -6.27834 -376.73416 0 1786500 -376.73896 -376.73896 -5.4498412 -15.183836 1.1652851 -2.3309731 -376.73896 0 1786600 -376.73906 -376.73906 -1.1285764 -0.54776439 -1.815393 -1.0225718 -376.73906 0 1786700 -376.73907 -376.73907 0.21754486 -0.29178338 1.0092223 -0.064804321 -376.73907 0 1786800 -376.73907 -376.73907 0.026393573 0.065367406 -0.048819423 0.062632735 -376.73907 0 1786840 -376.73907 -376.73907 -0.0024212948 -0.016230462 -0.011764051 0.020730629 -376.73907 0 Loop time of 0.618334 on 1 procs for 516 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 = -376.628855957 -376.739067364 -376.739067364 Force two-norm initial, final = 3.09002 4.21346e-05 Force max component initial, final = 2.66676 2.66542e-05 Final line search alpha, max atom move = 1 2.66542e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56379 | 0.56379 | 0.56379 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011229 | 0.011229 | 0.011229 | 0.0 | 1.82 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.10 Other | | 0.04252 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610 ave 2610 max 2610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 153.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786840 -376.65859 -376.65859 206.7453 -984.69645 -22.756066 1627.6884 -376.65859 0 1786900 -376.72798 -376.72798 -137.28526 -2.2543776 -175.53923 -234.06218 -376.72798 0 1787000 -376.73297 -376.73297 -26.989751 -35.409895 8.7544426 -54.313801 -376.73297 0 1787100 -376.73317 -376.73317 -11.554014 -16.007702 -8.7904179 -9.8639222 -376.73317 0 1787200 -376.73319 -376.73319 0.68791587 0.73756623 0.82101063 0.50517076 -376.73319 0 1787300 -376.73319 -376.73319 -0.13005003 -0.37798873 -0.23246471 0.22030334 -376.73319 0 1787400 -376.73319 -376.73319 -0.013023003 0.0017871763 -0.017464206 -0.023391979 -376.73319 0 1787500 -376.73319 -376.73319 -0.00017406967 -0.00096405416 0.00022371042 0.00021813473 -376.73319 0 1787511 -376.73319 -376.73319 0.0038973902 0.0071768528 0.0039626703 0.0005526474 -376.73319 0 Loop time of 0.794892 on 1 procs for 671 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 = -376.658591748 -376.733186841 -376.733186841 Force two-norm initial, final = 2.5831 1.07705e-05 Force max component initial, final = 2.09847 9.2647e-06 Final line search alpha, max atom move = 1 9.2647e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72235 | 0.72235 | 0.72235 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014695 | 0.014695 | 0.014695 | 0.0 | 1.85 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.10 Other | | 0.05689 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17794 ave 17794 max 17794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17794 Ave neighs/atom = 153.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787511 -376.72604 -376.72604 467.61484 -167.59881 111.45945 1458.9839 -376.72604 0 1787600 -376.7712 -376.7712 64.590172 81.592925 88.835001 23.342591 -376.7712 0 1787700 -376.77155 -376.77155 8.3260468 11.491169 10.025442 3.4615296 -376.77155 0 1787800 -376.77159 -376.77159 -0.061652602 -1.304475 1.0101691 0.10934806 -376.77159 0 1787900 -376.77159 -376.77159 0.073615777 0.055989994 0.12066081 0.044196524 -376.77159 0 1788000 -376.77159 -376.77159 0.00087381647 0.00032304622 0.0035657278 -0.0012673246 -376.77159 0 1788100 -376.77159 -376.77159 2.218539e-05 3.1222406e-05 -1.8878167e-06 3.7221581e-05 -376.77159 0 1788200 -376.77159 -376.77159 3.0730754e-07 8.091194e-08 6.9371387e-07 1.4729681e-07 -376.77159 0 1788300 -376.77159 -376.77159 -8.1448703e-10 -2.5511325e-09 5.2914005e-09 -5.183729e-09 -376.77159 0 1788383 -376.77159 -376.77159 -1.6135294e-09 -2.9198729e-09 -1.5611502e-09 -3.5956502e-10 -376.77159 0 Loop time of 1.06186 on 1 procs for 872 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 = -376.72604298 -376.771588144 -376.771588144 Force two-norm initial, final = 2.03833 4.71013e-12 Force max component initial, final = 1.88028 3.76838e-12 Final line search alpha, max atom move = 1 3.76838e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96956 | 0.96956 | 0.96956 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019557 | 0.019557 | 0.019557 | 0.0 | 1.84 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.10 Other | | 0.07152 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 152.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788383 -376.83931 -376.83931 604.3457 538.32692 160.21012 1114.5001 -376.83931 0 1788400 -376.86803 -376.86803 2.6306821 91.890146 -1.120735 -82.877364 -376.86803 0 1788500 -376.87428 -376.87428 -5.2276332 -0.24183059 -2.6173843 -12.823685 -376.87428 0 1788600 -376.8744 -376.8744 -0.69352117 -0.040321281 -1.6725274 -0.36771485 -376.8744 0 1788700 -376.8744 -376.8744 0.15453682 0.14760735 0.2311761 0.084827012 -376.8744 0 1788800 -376.8744 -376.8744 -1.6029457e-05 -0.00020544418 0.00012466837 3.268744e-05 -376.8744 0 1788861 -376.8744 -376.8744 3.7165294e-07 1.8088119e-06 -2.2230655e-07 -4.7154656e-07 -376.8744 0 Loop time of 0.560005 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.83931008 -376.874402425 -376.874402425 Force two-norm initial, final = 1.76192 4.33606e-09 Force max component initial, final = 1.43705 2.33422e-09 Final line search alpha, max atom move = 1 2.33422e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51018 | 0.51018 | 0.51018 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011038 | 0.011038 | 0.011038 | 0.0 | 1.97 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.10 Other | | 0.03809 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 152.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788861 -376.91283 -376.91283 493.66794 896.05244 -17.476705 602.42809 -376.91283 0 1788900 -376.95302 -376.95302 -99.806191 -110.13817 -106.15502 -83.125383 -376.95302 0 1789000 -376.9542 -376.9542 -44.863671 -20.511327 -47.427327 -66.652359 -376.9542 0 1789100 -376.95426 -376.95426 -3.2269199 -1.6627133 -4.4286481 -3.5893983 -376.95426 0 1789200 -376.95426 -376.95426 -0.81447844 -0.54036425 -1.3928478 -0.51022329 -376.95426 0 1789300 -376.95426 -376.95426 0.062233683 -0.042532134 0.2592039 -0.029970713 -376.95426 0 1789400 -376.95426 -376.95426 0.07213428 -0.065836557 0.18414885 0.098090552 -376.95426 0 1789500 -376.95426 -376.95426 0.069196627 0.06722057 0.15160978 -0.011240471 -376.95426 0 1789600 -376.95426 -376.95426 0.13958702 0.039752195 0.19659448 0.1824144 -376.95426 0 1789691 -376.95426 -376.95426 2.6644507e-05 0.00046463923 -0.00074207732 0.00035737161 -376.95426 0 Loop time of 0.966722 on 1 procs for 830 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 = -376.912828276 -376.954256607 -376.954256607 Force two-norm initial, final = 1.56163 1.2285e-06 Force max component initial, final = 1.15682 9.59939e-07 Final line search alpha, max atom move = 1 9.59939e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87656 | 0.87656 | 0.87656 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018242 | 0.018242 | 0.018242 | 0.0 | 1.89 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.10 Other | | 0.07076 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17672 ave 17672 max 17672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17672 Ave neighs/atom = 152.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789691 -376.89762 -376.89762 463.8125 1000.6725 -70.503698 461.26873 -376.89762 0 1789700 -376.94188 -376.94188 -268.26636 -709.90687 -723.16017 628.26794 -376.94188 0 1789800 -376.96082 -376.96082 1.0951655 4.400755 1.0921062 -2.2073648 -376.96082 0 1789900 -376.96083 -376.96083 2.2163628 1.5202169 1.8664446 3.2624268 -376.96083 0 1790000 -376.96083 -376.96083 0.04257341 0.044274264 0.051871401 0.031574567 -376.96083 0 1790100 -376.96083 -376.96083 -0.0036648069 0.0036352725 -0.016235386 0.0016056925 -376.96083 0 1790200 -376.96083 -376.96083 -2.628734e-06 -5.0874484e-06 3.3801548e-06 -6.1789085e-06 -376.96083 0 1790300 -376.96083 -376.96083 -1.3720922e-08 2.4738024e-08 -1.2105023e-07 5.5149439e-08 -376.96083 0 1790349 -376.96083 -376.96083 1.1070983e-08 2.5607807e-08 3.2906462e-10 7.2760773e-09 -376.96083 0 Loop time of 0.766877 on 1 procs for 658 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 = -376.897623648 -376.960833443 -376.960833443 Force two-norm initial, final = 1.60756 3.57408e-11 Force max component initial, final = 1.29393 3.30839e-11 Final line search alpha, max atom move = 1 3.30839e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6949 | 0.6949 | 0.6949 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014791 | 0.014791 | 0.014791 | 0.0 | 1.93 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.10 Other | | 0.05625 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 152.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790349 -376.75475 -376.75475 655.33284 1538.8186 131.48627 295.6936 -376.75475 0 1790400 -376.85813 -376.85813 -91.130314 -207.502 -39.511328 -26.377612 -376.85813 0 1790500 -376.86037 -376.86037 -16.075319 8.6895997 -45.482548 -11.433007 -376.86037 0 1790600 -376.86042 -376.86042 10.10649 16.284295 8.6775262 5.3576504 -376.86042 0 1790700 -376.86043 -376.86043 0.39801398 0.061244551 0.35671238 0.776085 -376.86043 0 1790800 -376.86043 -376.86043 -0.0013891236 0.0040674956 -0.0048655692 -0.0033692972 -376.86043 0 1790898 -376.86043 -376.86043 -0.002043837 -0.01017534 0.003204809 0.00083902012 -376.86043 0 Loop time of 0.647604 on 1 procs for 549 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 = -376.754749572 -376.860427333 -376.860427333 Force two-norm initial, final = 2.19711 1.40749e-05 Force max component initial, final = 1.99248 1.31449e-05 Final line search alpha, max atom move = 1 1.31449e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57789 | 0.57789 | 0.57789 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012433 | 0.012433 | 0.012433 | 0.0 | 1.92 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.10 Other | | 0.05652 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790898 -376.49765 -376.49765 773.92211 1371.8692 347.61115 602.28595 -376.49765 0 1790900 -376.50309 -376.50309 -152.21223 -801.79208 658.9036 -313.74822 -376.50309 0 1791000 -376.76865 -376.76865 938.77865 105.96087 914.187 1796.1881 -376.76865 0 1791100 -376.95686 -376.95686 17.632003 37.505329 27.203022 -11.812342 -376.95686 0 1791200 -376.9589 -376.9589 -10.962829 -10.115028 -8.5767424 -14.196718 -376.9589 0 1791300 -376.95898 -376.95898 -1.9461933 -0.39726993 -2.1107341 -3.3305757 -376.95898 0 1791400 -376.95899 -376.95899 -0.61146071 -0.54388737 -0.22576176 -1.064733 -376.95899 0 1791500 -376.95899 -376.95899 -0.29985747 -0.036256985 -0.87461546 0.011300025 -376.95899 0 1791600 -376.95899 -376.95899 -0.22207144 -0.35109219 -0.27129592 -0.043826197 -376.95899 0 1791700 -376.95899 -376.95899 -0.014664818 -0.014269615 -0.023768742 -0.005956098 -376.95899 0 1791800 -376.95899 -376.95899 -0.0051704653 -0.0046079528 -0.0079780555 -0.0029253876 -376.95899 0 1791900 -376.95899 -376.95899 -8.4045368e-05 -0.00010868422 -9.9320848e-05 -4.413104e-05 -376.95899 0 1792000 -376.95899 -376.95899 -1.4587399e-09 2.5259122e-08 -2.0964201e-08 -8.671141e-09 -376.95899 0 1792100 -376.95899 -376.95899 4.6388167e-09 -1.3321594e-08 -8.4312522e-09 3.5669296e-08 -376.95899 0 1792134 -376.95899 -376.95899 1.9018174e-09 1.305307e-09 2.6738567e-09 1.7262885e-09 -376.95899 0 Loop time of 1.46176 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 = -376.497652559 -376.958986428 -376.958986428 Force two-norm initial, final = 2.27572 5.25301e-12 Force max component initial, final = 1.77813 3.45778e-12 Final line search alpha, max atom move = 1 3.45778e-12 Iterations, force evaluations = 1236 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.29 | 1.29 | 1.29 | 0.0 | 88.25 Neigh | 0.041679 | 0.041679 | 0.041679 | 0.0 | 2.85 Comm | 0.029176 | 0.029176 | 0.029176 | 0.0 | 2.00 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0014989 | 0.0014989 | 0.0014989 | 0.0 | 0.10 Other | | 0.09921 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17598 ave 17598 max 17598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17598 Ave neighs/atom = 151.707 Neighbor list builds = 79 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792134 -376.54732 -376.54732 764.77442 786.95371 279.21997 1228.1496 -376.54732 0 1792200 -376.79984 -376.79984 201.00303 218.62407 189.2296 195.15543 -376.79984 0 1792300 -376.8032 -376.8032 -4.1175159 0.21457691 -15.115252 2.5481269 -376.8032 0 1792400 -376.80332 -376.80332 1.5275288 0.62945968 3.4098877 0.54323898 -376.80332 0 1792500 -376.80332 -376.80332 -0.0016007108 4.9248494e-05 -0.0020506677 -0.0028007131 -376.80332 0 1792600 -376.80332 -376.80332 0.0065432255 0.0079303273 0.0075765985 0.0041227507 -376.80332 0 1792700 -376.80332 -376.80332 7.5363541e-05 6.09123e-05 7.8373101e-05 8.6805223e-05 -376.80332 0 1792782 -376.80332 -376.80332 1.0954835e-07 -5.9739637e-07 4.9336945e-07 4.3267197e-07 -376.80332 0 Loop time of 0.762609 on 1 procs for 648 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 = -376.547320001 -376.803318027 -376.803318027 Force two-norm initial, final = 2.36803 1.36045e-09 Force max component initial, final = 1.58682 7.71752e-10 Final line search alpha, max atom move = 1 7.71752e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69424 | 0.69424 | 0.69424 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014622 | 0.014622 | 0.014622 | 0.0 | 1.92 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.10 Other | | 0.05283 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17696 ave 17696 max 17696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17696 Ave neighs/atom = 152.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792782 -376.34918 -376.34918 693.26175 -65.836837 103.21344 2042.4086 -376.34918 0 1792800 -376.55337 -376.55337 196.9771 162.81194 254.90915 173.2102 -376.55337 0 1792900 -376.56759 -376.56759 9.1642819 -20.841713 2.2762847 46.058274 -376.56759 0 1793000 -376.56793 -376.56793 -6.3567609 -14.044261 -8.4323783 3.4063567 -376.56793 0 1793100 -376.56794 -376.56794 -1.58514 -1.988351 -1.6694634 -1.0976056 -376.56794 0 1793200 -376.56794 -376.56794 -1.6194708 -1.1590869 -1.5892378 -2.1100875 -376.56794 0 1793300 -376.56794 -376.56794 0.022662912 -0.096317932 0.083765608 0.080541059 -376.56794 0 1793400 -376.56794 -376.56794 0.0013166854 0.0026858277 0.00010525198 0.0011589765 -376.56794 0 1793500 -376.56794 -376.56794 -3.1146178e-06 -1.5990027e-05 2.7478666e-05 -2.0832493e-05 -376.56794 0 1793520 -376.56794 -376.56794 -1.5530564e-07 4.0955985e-07 -4.1831434e-07 -4.5716244e-07 -376.56794 0 Loop time of 0.871189 on 1 procs for 738 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.349177321 -376.567944739 -376.567944739 Force two-norm initial, final = 3.0731 6.64213e-08 Force max component initial, final = 2.63944 2.93132e-08 Final line search alpha, max atom move = 1 2.93132e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79356 | 0.79356 | 0.79356 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016429 | 0.016429 | 0.016429 | 0.0 | 1.89 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.11 Other | | 0.06004 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793520 -376.03492 -376.03492 1158.4706 -230.2035 437.81772 3267.7974 -376.03492 0 1793600 -376.26961 -376.26961 74.578635 -11.696817 31.540313 203.89241 -376.26961 0 1793700 -376.2842 -376.2842 -62.125581 -90.9776 -85.534063 -9.8650795 -376.2842 0 1793800 -376.28623 -376.28623 -108.62184 -52.364522 -123.38435 -150.11663 -376.28623 0 1793900 -376.28631 -376.28631 -0.81104265 -3.2593787 -4.0282436 4.8544943 -376.28631 0 1794000 -376.28632 -376.28632 -0.043282522 -0.09894467 0.044825733 -0.07572863 -376.28632 0 1794100 -376.28632 -376.28632 -0.00098429041 -0.0028334938 0.0043978304 -0.0045172078 -376.28632 0 1794200 -376.28632 -376.28632 -0.00016290682 -0.00053120172 0.00052473519 -0.00048225392 -376.28632 0 1794300 -376.28632 -376.28632 1.6598731e-05 1.4596694e-05 2.0236734e-05 1.4962766e-05 -376.28632 0 1794388 -376.28632 -376.28632 -2.6674679e-09 -6.8524192e-09 3.094728e-09 -4.2447123e-09 -376.28632 0 Loop time of 1.04854 on 1 procs for 868 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 = -376.0349218 -376.286315437 -376.286315437 Force two-norm initial, final = 4.58603 1.49954e-11 Force max component initial, final = 4.2267 8.86837e-12 Final line search alpha, max atom move = 1 8.86837e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93474 | 0.93474 | 0.93474 | 0.0 | 89.15 Neigh | 0.021879 | 0.021879 | 0.021879 | 0.0 | 2.09 Comm | 0.020208 | 0.020208 | 0.020208 | 0.0 | 1.93 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.10 Other | | 0.07051 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 152.638 Neighbor list builds = 41 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794388 -375.93893 -375.93893 1150.4404 30.823327 416.56407 3003.9339 -375.93893 0 1794400 -376.07856 -376.07856 53.799804 -334.23351 329.84593 165.787 -376.07856 0 1794500 -376.10823 -376.10823 -12.08986 -33.321809 19.000241 -21.948011 -376.10823 0 1794600 -376.10846 -376.10846 7.9830761 11.134444 13.045258 -0.23047392 -376.10846 0 1794700 -376.10847 -376.10847 -0.37050769 -0.10475416 -1.7311761 0.72440722 -376.10847 0 1794800 -376.10847 -376.10847 0.013984464 0.016461998 0.011470055 0.01402134 -376.10847 0 1794900 -376.10847 -376.10847 2.8398865e-05 -0.00043129228 -0.00020837409 0.00072486297 -376.10847 0 1795000 -376.10847 -376.10847 2.3666629e-06 6.1545769e-06 -8.2176576e-06 9.1630694e-06 -376.10847 0 1795062 -376.10847 -376.10847 8.0953766e-08 -9.3824785e-08 5.9609413e-07 -2.5940805e-07 -376.10847 0 Loop time of 0.787748 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.938929366 -376.108469913 -376.108469913 Force two-norm initial, final = 4.20819 2.1934e-09 Force max component initial, final = 3.89342 7.74059e-10 Final line search alpha, max atom move = 1 7.74059e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71748 | 0.71748 | 0.71748 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014907 | 0.014907 | 0.014907 | 0.0 | 1.89 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.10 Other | | 0.05441 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17584 ave 17584 max 17584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17584 Ave neighs/atom = 151.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795062 -375.83454 -375.83454 1006.6037 5.965244 606.25409 2407.5919 -375.83454 0 1795100 -375.95774 -375.95774 149.14233 48.504144 414.55628 -15.633452 -375.95774 0 1795200 -375.96079 -375.96079 -2.1919132 0.5009051 -6.5474861 -0.52915873 -375.96079 0 1795300 -375.96081 -375.96081 0.23830041 -0.80257936 0.69476073 0.82271986 -375.96081 0 1795400 -375.96081 -375.96081 0.020313309 0.01860446 0.027508403 0.014827064 -375.96081 0 1795500 -375.96081 -375.96081 0.00092065311 0.00087705771 0.00073199865 0.001152903 -375.96081 0 1795600 -375.96081 -375.96081 4.7187528e-08 1.7139989e-07 -3.9261766e-07 3.6278036e-07 -375.96081 0 1795700 -375.96081 -375.96081 1.9661599e-09 5.1470122e-09 -2.0706762e-09 2.8221437e-09 -375.96081 0 1795712 -375.96081 -375.96081 1.5439948e-09 3.1985231e-09 -1.6480505e-09 3.0815118e-09 -375.96081 0 Loop time of 0.735226 on 1 procs for 650 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 = -375.834541736 -375.960811628 -375.960811628 Force two-norm initial, final = 3.50991 6.46917e-12 Force max component initial, final = 3.12616 4.15973e-12 Final line search alpha, max atom move = 1 4.15973e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66839 | 0.66839 | 0.66839 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014568 | 0.014568 | 0.014568 | 0.0 | 1.98 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.11 Other | | 0.05132 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17516 ave 17516 max 17516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17516 Ave neighs/atom = 151 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795712 -375.74474 -375.74474 828.0847 281.05738 488.69253 1714.5042 -375.74474 0 1795800 -375.84824 -375.84824 -2.4972572 11.844292 -20.031231 0.69516708 -375.84824 0 1795900 -375.84829 -375.84829 -4.1392992 -4.0570646 -3.7252633 -4.6355696 -375.84829 0 1796000 -375.84829 -375.84829 -2.2900866 -1.0828225 -4.8220849 -0.96535239 -375.84829 0 1796100 -375.84829 -375.84829 0.35509968 -0.17146104 0.19230436 1.0444557 -375.84829 0 1796200 -375.84829 -375.84829 0.047322194 -0.0032538521 0.09589629 0.049324143 -375.84829 0 1796300 -375.84829 -375.84829 0.01020118 0.017295106 0.008247228 0.0050612065 -375.84829 0 1796400 -375.84829 -375.84829 0.0015216931 0.0016799756 0.0019731318 0.00091197192 -375.84829 0 1796500 -375.84829 -375.84829 4.0454461e-06 -5.4723102e-07 2.5756257e-05 -1.3072688e-05 -375.84829 0 1796600 -375.84829 -375.84829 3.8639474e-08 6.2119752e-08 3.1506856e-08 2.2291813e-08 -375.84829 0 1796618 -375.84829 -375.84829 1.6612912e-08 3.6695503e-08 1.1653178e-08 1.4900543e-09 -375.84829 0 Loop time of 1.03547 on 1 procs for 906 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 = -375.744740421 -375.848293792 -375.848293792 Force two-norm initial, final = 2.64555 5.18592e-11 Force max component initial, final = 2.22956 4.77085e-11 Final line search alpha, max atom move = 1 4.77085e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9407 | 0.9407 | 0.9407 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019832 | 0.019832 | 0.019832 | 0.0 | 1.92 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.11 Other | | 0.07357 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2617 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 151.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796618 -375.63128 -375.63128 923.72573 1085.4152 500.89332 1184.8687 -375.63128 0 1796700 -375.7281 -375.7281 15.259152 10.466605 17.576364 17.734486 -375.7281 0 1796800 -375.72834 -375.72834 4.6219693 4.3186684 4.3076105 5.2396291 -375.72834 0 1796900 -375.72837 -375.72837 -0.15540043 -0.61843481 0.69007166 -0.53783814 -375.72837 0 1797000 -375.72837 -375.72837 0.00032076371 0.00010521152 0.0010529299 -0.00019585029 -375.72837 0 1797100 -375.72837 -375.72837 -2.3669062e-08 1.257888e-08 1.5118034e-07 -2.347664e-07 -375.72837 0 1797200 -375.72837 -375.72837 5.1750827e-09 1.2335616e-09 1.2349654e-08 1.9420323e-09 -375.72837 0 1797201 -375.72837 -375.72837 -8.2307541e-09 -1.6652174e-08 -7.3754314e-10 -7.3025456e-09 -375.72837 0 Loop time of 0.675963 on 1 procs for 583 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 = -375.63127862 -375.728367168 -375.728367168 Force two-norm initial, final = 2.42722 2.54017e-11 Force max component initial, final = 1.54284 2.16524e-11 Final line search alpha, max atom move = 1 2.16524e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61396 | 0.61396 | 0.61396 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01462 | 0.01462 | 0.01462 | 0.0 | 2.16 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.11 Other | | 0.04654 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 151.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797201 -375.42293 -375.42293 807.70055 1610.2289 386.28228 426.5905 -375.42293 0 1797300 -375.54739 -375.54739 32.739373 57.346239 46.849315 -5.9774357 -375.54739 0 1797400 -375.54811 -375.54811 -9.1938052 -13.56649 0.61244804 -14.627374 -375.54811 0 1797500 -375.54817 -375.54817 0.79627093 -0.27399976 5.2454501 -2.5826376 -375.54817 0 1797600 -375.54818 -375.54818 -0.88483945 0.56653324 -2.0565878 -1.1644638 -375.54818 0 1797700 -375.54818 -375.54818 -0.11730128 0.028992991 -0.15821807 -0.22267877 -375.54818 0 1797800 -375.54818 -375.54818 -0.0088317149 -0.015211532 -0.022796582 0.01151297 -375.54818 0 1797900 -375.54818 -375.54818 -0.003198371 -0.0014498553 -0.0047027413 -0.0034425163 -375.54818 0 1797959 -375.54818 -375.54818 5.3553781e-06 -9.8285874e-05 3.7239475e-05 7.7112533e-05 -375.54818 0 Loop time of 0.87939 on 1 procs for 758 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 = -375.422929593 -375.548178759 -375.548178759 Force two-norm initial, final = 2.42386 1.7866e-07 Force max component initial, final = 2.09956 1.27939e-07 Final line search alpha, max atom move = 1 1.27939e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80062 | 0.80062 | 0.80062 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016508 | 0.016508 | 0.016508 | 0.0 | 1.88 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.11 Other | | 0.06117 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 151.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797959 -375.18354 -375.18354 712.97445 1770.6066 257.68093 110.6358 -375.18354 0 1798000 -375.35711 -375.35711 73.186073 6.8059299 89.953266 122.79902 -375.35711 0 1798100 -375.36163 -375.36163 8.4386928 -12.118036 11.553595 25.880519 -375.36163 0 1798200 -375.36227 -375.36227 -1.4898139 4.4632894 -2.4453759 -6.4873551 -375.36227 0 1798300 -375.36227 -375.36227 -0.26261521 -0.066424753 -0.33461867 -0.3868022 -375.36227 0 1798400 -375.36227 -375.36227 -0.0007409216 -0.00096179321 -0.00053220039 -0.0007287712 -375.36227 0 1798483 -375.36227 -375.36227 -3.1099039e-06 1.8750887e-06 -1.658336e-05 5.3785598e-06 -375.36227 0 Loop time of 0.612199 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.183541666 -375.362273512 -375.362273512 Force two-norm initial, final = 2.61193 2.83327e-08 Force max component initial, final = 2.31077 2.16376e-08 Final line search alpha, max atom move = 1 2.16376e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55689 | 0.55689 | 0.55689 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011463 | 0.011463 | 0.011463 | 0.0 | 1.87 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.10 Other | | 0.04311 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17598 ave 17598 max 17598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17598 Ave neighs/atom = 151.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798483 -375.05777 -375.05777 650.89086 1594.2086 230.86359 127.60037 -375.05777 0 1798500 -375.24367 -375.24367 61.95172 101.36606 -161.35434 245.84344 -375.24367 0 1798600 -375.26175 -375.26175 -52.560749 2.1590168 -1.129621 -158.71164 -375.26175 0 1798700 -375.26229 -375.26229 8.0682121 2.8444459 3.7995204 17.56067 -375.26229 0 1798800 -375.26231 -375.26231 -0.62089679 -0.56795401 -0.2503343 -1.0444021 -375.26231 0 1798900 -375.26231 -375.26231 -0.028040344 -0.045984906 -0.028908847 -0.009227279 -375.26231 0 1798901 -375.26231 -375.26231 0.017659337 0.0019670397 0.020166007 0.030844965 -375.26231 0 Loop time of 0.483253 on 1 procs for 418 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 = -375.057770661 -375.262312677 -375.262312677 Force two-norm initial, final = 2.58006 6.29653e-05 Force max component initial, final = 2.08046 4.02876e-05 Final line search alpha, max atom move = 1 4.02876e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43709 | 0.43709 | 0.43709 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012805 | 0.012805 | 0.012805 | 0.0 | 2.65 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.10 Other | | 0.03276 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17570 ave 17570 max 17570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17570 Ave neighs/atom = 151.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798901 -375.04406 -375.04406 -97.963203 119.18251 -55.203456 -357.86867 -375.04406 0 1799000 -375.22841 -375.22841 -8.2951128 -18.81183 -2.5784819 -3.4950265 -375.22841 0 1799100 -375.22909 -375.22909 35.580208 16.574727 62.851364 27.314531 -375.22909 0 1799200 -375.22921 -375.22921 -0.87174665 0.51861781 -1.7618639 -1.3719938 -375.22921 0 1799300 -375.22922 -375.22922 0.00017286157 0.008385201 -0.0048286976 -0.0030379186 -375.22922 0 1799400 -375.22922 -375.22922 -9.237483e-05 -0.00068311052 7.5202278e-05 0.00033078375 -375.22922 0 1799500 -375.22922 -375.22922 4.60571e-05 2.9453521e-05 6.6800166e-05 4.1917612e-05 -375.22922 0 1799592 -375.22922 -375.22922 5.6593799e-08 6.7035755e-08 9.8892193e-08 3.8534501e-09 -375.22922 0 Loop time of 0.799585 on 1 procs for 691 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.044063735 -375.229215452 -375.229215452 Force two-norm initial, final = 1.73551 2.29039e-10 Force max component initial, final = 1.05534 1.29011e-10 Final line search alpha, max atom move = 1 1.29011e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7237 | 0.7237 | 0.7237 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014741 | 0.014741 | 0.014741 | 0.0 | 1.84 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.11 Other | | 0.0601 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17526 ave 17526 max 17526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17526 Ave neighs/atom = 151.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799592 -375.06355 -375.06355 -255.74684 -44.053991 -171.43997 -551.74656 -375.06355 0 1799600 -375.17961 -375.17961 -215.14451 136.25357 599.12083 -1380.8079 -375.17961 0 1799700 -375.21113 -375.21113 -13.137347 -17.8469 -0.39188716 -21.173254 -375.21113 0 1799800 -375.21156 -375.21156 -5.3561363 -6.0024744 -6.7652854 -3.300649 -375.21156 0 1799900 -375.2116 -375.2116 -0.24396622 1.0291934 -0.080202496 -1.6808896 -375.2116 0 1800000 -375.2116 -375.2116 0.017370133 0.082852806 0.01092976 -0.041672168 -375.2116 0 1800100 -375.2116 -375.2116 0.031608477 0.052077474 0.044869113 -0.0021211553 -375.2116 0 1800200 -375.2116 -375.2116 0.0046699711 0.0051819568 0.0063541806 0.0024737759 -375.2116 0 1800300 -375.2116 -375.2116 0.0001114608 0.00045366363 -0.00093601027 0.00081672906 -375.2116 0 1800400 -375.2116 -375.2116 2.7841202e-06 7.6211413e-07 3.2140048e-06 4.3762417e-06 -375.2116 0 1800500 -375.2116 -375.2116 1.0197247e-08 6.4303798e-09 1.6071531e-08 8.0898309e-09 -375.2116 0 1800544 -375.2116 -375.2116 -2.9955497e-09 -2.2458182e-09 -7.2276331e-09 4.8680211e-10 -375.2116 0 Loop time of 1.11274 on 1 procs for 952 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 = -375.063550189 -375.211598891 -375.211598891 Force two-norm initial, final = 1.81896 1.09765e-11 Force max component initial, final = 1.02388 9.42347e-12 Final line search alpha, max atom move = 1 9.42347e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0146 | 1.0146 | 1.0146 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02064 | 0.02064 | 0.02064 | 0.0 | 1.85 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.11 Other | | 0.07604 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17516 ave 17516 max 17516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17516 Ave neighs/atom = 151 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800544 -375.0373 -375.0373 39.048001 349.22598 -211.05912 -21.022854 -375.0373 0 1800600 -375.17946 -375.17946 -71.054765 -140.37472 -92.222458 19.432877 -375.17946 0 1800700 -375.18026 -375.18026 4.5844778 26.022712 10.92338 -23.192658 -375.18026 0 1800800 -375.18036 -375.18036 -2.0083148 -3.6507139 -2.4044648 0.030234295 -375.18036 0 1800900 -375.18039 -375.18039 0.96118968 -1.9579935 1.730472 3.1110905 -375.18039 0 1801000 -375.18042 -375.18042 1.5898001 1.1855345 2.6313441 0.95252165 -375.18042 0 1801100 -375.18347 -375.18347 -15.999068 24.803122 -40.278652 -32.521673 -375.18347 0 1801200 -375.1964 -375.1964 -15.267533 -30.431607 -18.439505 3.0685118 -375.1964 0 1801300 -375.19714 -375.19714 -4.2748441 8.5579436 -10.552203 -10.830273 -375.19714 0 1801400 -375.1972 -375.1972 3.4025432 5.254782 5.5020084 -0.5491609 -375.1972 0 1801500 -375.1972 -375.1972 0.70943775 0.69896164 1.1802472 0.24910438 -375.1972 0 1801600 -375.1972 -375.1972 -0.83919339 -0.71502887 -0.89170039 -0.9108509 -375.1972 0 1801700 -375.1972 -375.1972 -0.024923141 -0.040054614 -0.017638328 -0.017076481 -375.1972 0 1801800 -375.1972 -375.1972 1.0165989e-05 -1.4693014e-05 4.3814173e-05 1.3768095e-06 -375.1972 0 1801836 -375.1972 -375.1972 0.00012602831 9.5312062e-05 0.00012207525 0.00016069762 -375.1972 0 Loop time of 1.52147 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 = -375.037298806 -375.197202593 -375.197202593 Force two-norm initial, final = 1.69422 2.91547e-07 Force max component initial, final = 0.943806 2.10059e-07 Final line search alpha, max atom move = 1 2.10059e-07 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3511 | 1.3511 | 1.3511 | 0.0 | 88.80 Neigh | 0.035459 | 0.035459 | 0.035459 | 0.0 | 2.33 Comm | 0.029239 | 0.029239 | 0.029239 | 0.0 | 1.92 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.10 Other | | 0.1039 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17488 ave 17488 max 17488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17488 Ave neighs/atom = 150.759 Neighbor list builds = 66 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801836 -375.11819 -375.11819 -295.21565 347.55497 -414.59919 -818.60273 -375.11819 0 1801900 -375.32356 -375.32356 -110.30589 -356.10586 -196.27065 221.45884 -375.32356 0 1802000 -375.34037 -375.34037 20.118306 83.280959 9.22914 -32.155181 -375.34037 0 1802100 -375.34133 -375.34133 -3.8506378 0.38426691 -4.6250695 -7.3111108 -375.34133 0 1802200 -375.3415 -375.3415 1.4608949 4.6437308 -2.5577265 2.2966804 -375.3415 0 1802300 -375.34151 -375.34151 -0.014525528 -0.26248157 -0.08410918 0.30301417 -375.34151 0 1802400 -375.34151 -375.34151 0.024564749 0.05012388 0.072284302 -0.048713935 -375.34151 0 1802500 -375.34151 -375.34151 -0.00084504993 -0.0010518701 0.0081807126 -0.0096639923 -375.34151 0 1802507 -375.34151 -375.34151 0.0070150761 0.022060091 -0.011958847 0.010943984 -375.34151 0 Loop time of 0.777917 on 1 procs for 671 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 = -375.118189839 -375.341506784 -375.341506784 Force two-norm initial, final = 2.08755 4.32384e-05 Force max component initial, final = 1.06303 2.85518e-05 Final line search alpha, max atom move = 1 2.85518e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70928 | 0.70928 | 0.70928 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014375 | 0.014375 | 0.014375 | 0.0 | 1.85 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.11 Other | | 0.05321 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802507 -375.37105 -375.37105 -174.69624 709.96468 -562.69424 -671.35916 -375.37105 0 1802600 -375.57068 -375.57068 59.766282 81.118147 76.31088 21.869818 -375.57068 0 1802700 -375.57436 -375.57436 3.813851 -7.624658 6.2717194 12.794492 -375.57436 0 1802800 -375.57438 -375.57438 -1.9635309 0.46776751 -3.6292798 -2.7290805 -375.57438 0 1802900 -375.57438 -375.57438 -0.11160552 -0.72871318 0.23367437 0.16022226 -375.57438 0 1803000 -375.57438 -375.57438 -0.013618721 -0.053132653 0.010356902 0.0019195876 -375.57438 0 1803100 -375.57438 -375.57438 -0.0015938593 -0.00047196195 -0.0023546267 -0.0019549893 -375.57438 0 1803200 -375.57438 -375.57438 -1.0347001e-05 -6.065866e-05 -1.2791386e-05 4.2409044e-05 -375.57438 0 1803247 -375.57438 -375.57438 4.4198042e-08 2.2473774e-08 6.1357494e-09 1.039846e-07 -375.57438 0 Loop time of 0.870402 on 1 procs for 740 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 = -375.371050288 -375.574383828 -375.574383828 Force two-norm initial, final = 2.22686 1.41188e-09 Force max component initial, final = 0.919579 5.71949e-10 Final line search alpha, max atom move = 1 5.71949e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79263 | 0.79263 | 0.79263 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016048 | 0.016048 | 0.016048 | 0.0 | 1.84 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.10 Other | | 0.06067 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603 ave 2603 max 2603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17636 Ave neighs/atom = 152.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803247 -375.60581 -375.60581 -257.98152 380.04245 -652.27932 -501.70771 -375.60581 0 1803300 -375.80854 -375.80854 8.6940899 179.08381 -222.23319 69.231646 -375.80854 0 1803400 -375.8137 -375.8137 -26.100466 -6.8383761 -62.616096 -8.8469247 -375.8137 0 1803500 -375.81457 -375.81457 18.418324 13.683875 22.553836 19.017259 -375.81457 0 1803600 -375.81458 -375.81458 0.63316007 -0.49286704 -0.023168785 2.415516 -375.81458 0 1803700 -375.81458 -375.81458 0.31650707 0.11166069 0.56814969 0.26971082 -375.81458 0 1803800 -375.81458 -375.81458 0.0711615 0.010003167 0.15905692 0.044424413 -375.81458 0 1803900 -375.81458 -375.81458 0.0048169946 -0.016819599 0.022127712 0.0091428711 -375.81458 0 1804000 -375.81458 -375.81458 0.00027120458 0.00037386398 0.00012036204 0.00031938772 -375.81458 0 1804037 -375.81458 -375.81458 -0.00016778516 -0.00014485958 -0.00022339248 -0.00013510343 -375.81458 0 Loop time of 0.90511 on 1 procs for 790 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 = -375.60580731 -375.814580023 -375.814580023 Force two-norm initial, final = 2.01865 4.25967e-07 Force max component initial, final = 0.84455 2.8927e-07 Final line search alpha, max atom move = 1 2.8927e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82441 | 0.82441 | 0.82441 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01698 | 0.01698 | 0.01698 | 0.0 | 1.88 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.10 Other | | 0.06261 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804037 -375.83811 -375.83811 56.161247 104.6343 -275.14451 338.99394 -375.83811 0 1804100 -376.05408 -376.05408 28.197159 57.427031 51.715883 -24.551438 -376.05408 0 1804200 -376.05749 -376.05749 -11.114756 16.814416 -32.928693 -17.229991 -376.05749 0 1804300 -376.05781 -376.05781 1.7285897 -9.6849057 5.7254734 9.1452015 -376.05781 0 1804400 -376.05787 -376.05787 -0.030057827 -0.06827183 0.026154086 -0.048055736 -376.05787 0 1804500 -376.05787 -376.05787 -2.0856406e-05 0.0093169727 -0.0011001905 -0.0082793513 -376.05787 0 1804535 -376.05787 -376.05787 -8.8775555e-05 -0.00017336509 1.7957895e-05 -0.00011091947 -376.05787 0 Loop time of 0.590954 on 1 procs for 498 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 = -375.838112187 -376.057865135 -376.057865135 Force two-norm initial, final = 1.71441 5.35303e-07 Force max component initial, final = 0.511311 2.2428e-07 Final line search alpha, max atom move = 1 2.2428e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53429 | 0.53429 | 0.53429 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010912 | 0.010912 | 0.010912 | 0.0 | 1.85 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.10 Other | | 0.04507 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17654 ave 17654 max 17654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17654 Ave neighs/atom = 152.19 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:35:42 LAMMPS (24 Oct 2018) Lattice spacing in x,y,z = 8.5 8.5 8.5 Created orthogonal box = (0 0 0) to (10.4103 6.01041 284.634) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 13.8804 12.0208 14.7224 Created 116 atoms Time spent = 0.00102496 secs 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 3 2 66 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 pair build: full/bin/atomonly stencil: full/bin/3d 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) = 4.367 | 4.367 | 4.367 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -0.26341593 -0.26341593 -44.976005 -8.8708662e-30 -4.4354331e-29 -134.92802 -0.26341593 0 100 -370.69676 -370.69676 -1480.7813 -1088.3119 -1088.3119 -2265.7199 -370.69676 0 200 -378.77958 -378.77958 -294.79621 -440.48524 -224.41168 -219.4917 -378.77958 0 300 -379.70827 -379.70827 89.086497 336.52819 124.48553 -193.75423 -379.70827 0 400 -379.79596 -379.79596 -1006.293 -1081.2821 -1081.2722 -856.32476 -379.79596 0 500 -379.84409 -379.84409 75.362874 216.20163 216.18296 -206.29597 -379.84409 0 600 -379.91339 -379.91339 229.03259 145.54801 145.54819 396.00156 -379.91339 0 700 -379.96383 -379.96383 -507.79899 -926.56999 -926.56494 329.73797 -379.96383 0 800 -380.11334 -380.11334 -587.06546 -823.20803 -823.18748 -114.80088 -380.11334 0 900 -380.14334 -380.14334 164.57071 398.06007 398.06033 -302.40826 -380.14334 0 1000 -380.20378 -380.20378 83.543629 110.03953 110.03984 30.551516 -380.20378 0 1100 -380.23766 -380.23766 -127.4929 -43.389304 -43.389322 -295.70006 -380.23766 0 1200 -380.25457 -380.25457 -521.43288 -433.36948 -433.36972 -697.55943 -380.25457 0 1300 -380.39562 -380.39562 36.540641 -195.08249 -195.08276 499.78718 -380.39562 0 1400 -380.43068 -380.43068 -163.246 -100.32661 -100.32668 -289.08472 -380.43068 0 1500 -380.44113 -380.44113 59.304232 148.55644 148.55659 -119.20033 -380.44113 0 1600 -380.49357 -380.49357 103.98632 112.96455 112.96464 86.02976 -380.49357 0 1700 -380.50145 -380.50145 106.20845 153.37862 153.37877 11.867977 -380.50145 0 1800 -380.51397 -380.51397 -322.40294 -591.69249 -591.6959 216.17956 -380.51397 0 1900 -380.85418 -380.85418 -91.933713 -40.156501 -40.165621 -195.47902 -380.85418 0 2000 -380.85776 -380.85776 76.789964 67.317307 67.317396 95.735189 -380.85776 0 2100 -380.86169 -380.86169 -398.50064 -371.25255 -371.25315 -452.99621 -380.86169 0 2200 -380.91885 -380.91885 -82.677015 -60.245786 -60.242959 -127.5423 -380.91885 0 2300 -380.93039 -380.93039 -55.976508 -34.377245 -34.377047 -99.175231 -380.93039 0 2400 -380.93307 -380.93307 58.127986 89.486538 91.187789 -6.290367 -380.93307 0 2500 -380.93549 -380.93549 80.36535 101.36761 133.15629 6.5721578 -380.93549 0 2600 -380.95007 -380.95007 18.27504 27.925886 22.885785 4.0134492 -380.95007 0 2700 -380.95134 -380.95134 32.111687 50.527542 50.527551 -4.7200337 -380.95134 0 2800 -380.95208 -380.95208 -51.890247 -75.018828 -75.019102 -5.6328123 -380.95208 0 2900 -380.95259 -380.95259 -284.98535 -165.52867 -165.52878 -523.89862 -380.95259 0 3000 -380.95624 -380.95624 -23.613187 172.94683 172.94784 -416.73423 -380.95624 0 3100 -380.9568 -380.9568 -62.50093 -22.692438 -22.692411 -142.11794 -380.9568 0 3200 -380.95806 -380.95806 19.497584 25.772902 25.772958 6.9468918 -380.95806 0 3300 -380.96046 -380.96046 25.352626 13.867475 13.867995 48.322408 -380.96046 0 3400 -380.96225 -380.96225 30.762398 33.604196 33.604268 25.078731 -380.96225 0 3500 -380.96469 -380.96469 -10.125414 4.343703 4.3437275 -39.063672 -380.96469 0 3600 -380.96544 -380.96544 -90.942398 -48.29544 -48.295474 -176.23628 -380.96544 0 3700 -380.96652 -380.96652 -121.89852 -28.342512 -28.342316 -309.01073 -380.96652 0 3800 -380.96687 -380.96687 -79.217437 -96.636249 -96.636635 -44.379427 -380.96687 0 3900 -380.96917 -380.96917 23.085605 25.641161 25.641216 17.974438 -380.96917 0 4000 -380.96962 -380.96962 -52.708994 -66.926534 -66.926835 -24.273611 -380.96962 0 4100 -380.9703 -380.9703 -7.2519061 -6.4169697 -6.4170151 -8.9217336 -380.9703 0 4200 -380.97079 -380.97079 16.565292 23.225135 23.2252 3.2455402 -380.97079 0 4300 -380.97128 -380.97128 23.540792 40.762004 40.762168 -10.901796 -380.97128 0 4400 -380.97166 -380.97166 -85.783431 -85.551768 -85.552092 -86.246432 -380.97166 0 4500 -380.97573 -380.97573 -7.1638562 -4.8498189 -4.8498673 -11.791883 -380.97573 0 4600 -380.97739 -380.97739 15.062735 23.762311 23.762127 -2.3362325 -380.97739 0 4700 -380.9777 -380.9777 -10.135069 -0.32836335 -0.32826889 -29.748575 -380.9777 0 4800 -380.97906 -380.97906 -58.684193 -70.041568 -70.041959 -35.969053 -380.97906 0 4900 -380.9793 -380.9793 -86.02097 -49.003888 -49.003968 -160.05505 -380.9793 0 5000 -380.97944 -380.97944 0.30038401 13.986217 13.986296 -27.071361 -380.97944 0 5043 -380.97948 -380.97948 -2.0032456 6.3031342 6.3031557 -18.616027 -380.97948 0 Loop time of 9.00879 on 1 procs for 5043 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.263415932265 -380.979482153 -380.979484616 Force two-norm initial, final = 1.53067 0.132319 Force max component initial, final = 1.49985 0.113508 Final line search alpha, max atom move = 0.141799 0.0160953 Iterations, force evaluations = 5043 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8765 | 4.8765 | 4.8765 | 0.0 | 54.13 Neigh | 3.5158 | 3.5158 | 3.5158 | 0.0 | 39.03 Comm | 0.23846 | 0.23846 | 0.23846 | 0.0 | 2.65 Output | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.377 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2013 ave 2013 max 2013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18984 ave 18984 max 18984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18984 Ave neighs/atom = 163.655 Neighbor list builds = 7048 Dangerous builds = 5666 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 5043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5043 -221.9053 -221.9053 187416.91 466298.14 -52976.579 148929.15 -221.9053 0 5100 -356.66744 -356.66744 5657.9192 24872.276 -21233.02 13334.502 -356.66744 0 5200 -368.2202 -368.2202 48.657274 -1085.5028 3047.5543 -1816.0796 -368.2202 0 5300 -373.78701 -373.78701 668.94432 2750.7947 2499.7897 -3243.7514 -373.78701 0 5400 -377.71186 -377.71186 2316.0306 4445.0483 -434.69505 2937.7386 -377.71186 0 5500 -379.74156 -379.74156 316.73087 1170.2995 345.4404 -565.54732 -379.74156 0 5600 -381.03147 -381.03147 1995.0902 1572.9861 76.678682 4335.6059 -381.03147 0 5700 -381.76876 -381.76876 -713.8353 -350.88227 -1473.479 -317.14458 -381.76876 0 5800 -382.28619 -382.28619 498.81686 953.52255 60.079493 482.84854 -382.28619 0 5900 -382.74786 -382.74786 -363.37105 259.85356 -935.30394 -414.66279 -382.74786 0 6000 -382.85659 -382.85659 -123.88438 -247.96019 58.147634 -181.84058 -382.85659 0 6100 -382.97758 -382.97758 -670.55168 -830.90777 -177.19622 -1003.5511 -382.97758 0 6200 -383.43565 -383.43565 -315.30215 -698.98564 -282.27137 35.350573 -383.43565 0 6300 -383.47077 -383.47077 -407.31394 -540.97491 -309.60455 -371.36237 -383.47077 0 6400 -383.49393 -383.49393 84.62127 225.16194 13.406109 15.295763 -383.49393 0 6500 -383.51382 -383.51382 55.593034 -74.729539 66.441799 175.06684 -383.51382 0 6600 -383.53266 -383.53266 -94.590995 2.4386338 -121.73918 -164.47244 -383.53266 0 6700 -383.53426 -383.53426 -19.082175 -41.303412 -34.838497 18.895383 -383.53426 0 6800 -383.53478 -383.53478 9.6171325 8.7646912 5.9945529 14.092153 -383.53478 0 6900 -383.53507 -383.53507 17.729825 50.898329 2.5437786 -0.25263262 -383.53507 0 7000 -383.53517 -383.53517 -2.5757443 3.861241 -4.8362849 -6.752189 -383.53517 0 7100 -383.53546 -383.53546 -2.1707856 -1.1517782 -0.54506257 -4.815516 -383.53546 0 7200 -383.53551 -383.53551 2.2171662 3.2973934 2.7988428 0.55526224 -383.53551 0 7300 -383.53557 -383.53557 -24.10111 -27.857619 -15.044955 -29.400755 -383.53557 0 7400 -383.53559 -383.53559 4.564213 4.5973033 8.869036 0.22629965 -383.53559 0 7500 -383.62698 -383.62698 -838.85564 -366.57483 -1023.3118 -1126.6803 -383.62698 0 7600 -384.2236 -384.2236 -772.5202 -1586.2333 -770.79998 39.47267 -384.2236 0 7700 -385.05101 -385.05101 -108.34584 649.49926 -787.44507 -187.09171 -385.05101 0 7800 -385.19058 -385.19058 219.89254 537.88054 37.055718 84.741377 -385.19058 0 7900 -385.23687 -385.23687 81.083538 34.762209 164.21662 44.27179 -385.23687 0 8000 -385.24668 -385.24668 31.787951 73.313755 32.702852 -10.652755 -385.24668 0 8100 -385.24768 -385.24768 98.208079 175.64639 40.278268 78.699582 -385.24768 0 8200 -385.2516 -385.2516 69.759378 43.801564 54.076741 111.39983 -385.2516 0 8300 -385.25189 -385.25189 -0.60279795 -11.835414 34.771662 -24.744642 -385.25189 0 8400 -385.25196 -385.25196 -1.9894753 -2.4144744 1.6638144 -5.217766 -385.25196 0 8500 -385.25212 -385.25212 -0.35561062 -0.13850414 0.13043968 -1.0587674 -385.25212 0 8600 -385.25212 -385.25212 -0.64194248 -2.7835253 -0.95265827 1.8103561 -385.25212 0 8700 -385.25212 -385.25212 0.072288032 0.63084957 -0.35240515 -0.061580319 -385.25212 0 8800 -385.25212 -385.25212 0.022251505 0.070738162 -0.10147997 0.097496325 -385.25212 0 8900 -385.25212 -385.25212 -0.075545859 0.023379129 -0.083453544 -0.16656316 -385.25212 0 9000 -385.25212 -385.25212 0.35538678 0.49121145 0.35292196 0.22202693 -385.25212 0 9100 -385.25212 -385.25212 0.0009609598 -4.5195684e-05 -0.0023360883 0.0052641633 -385.25212 0 9200 -385.25212 -385.25212 -0.0036940393 -0.0051678174 -0.0020423673 -0.0038719332 -385.25212 0 9239 -385.25212 -385.25212 -0.0007022634 -3.004461e-05 0.0011119369 -0.0031886825 -385.25212 0 Loop time of 5.07008 on 1 procs for 4196 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 = -221.905301172 -385.252121762 -385.252121762 Force two-norm initial, final = 570.621 4.17478e-06 Force max component initial, final = 540.122 3.55193e-06 Final line search alpha, max atom move = 1 3.55193e-06 Iterations, force evaluations = 4196 8247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4897 | 4.4897 | 4.4897 | 0.0 | 88.55 Neigh | 0.14491 | 0.14491 | 0.14491 | 0.0 | 2.86 Comm | 0.09892 | 0.09892 | 0.09892 | 0.0 | 1.95 Output | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3356 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2334 ave 2334 max 2334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18564 ave 18564 max 18564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18564 Ave neighs/atom = 160.034 Neighbor list builds = 270 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9239 -385.24055 -385.24055 66.901292 42.792166 160.42912 -2.5174084 -385.24055 0 9300 -385.24423 -385.24423 6.5121421 -0.014005355 5.2405738 14.309858 -385.24423 0 9400 -385.24426 -385.24426 -0.090525174 0.18664252 -0.11350765 -0.34471039 -385.24426 0 9500 -385.24426 -385.24426 0.034918329 0.035655265 0.047994493 0.021105227 -385.24426 0 9600 -385.24426 -385.24426 6.8045714e-06 7.4486982e-06 7.2661586e-06 5.6988576e-06 -385.24426 0 9680 -385.24426 -385.24426 -6.1134491e-09 -2.8682039e-09 -8.2702531e-09 -7.2018901e-09 -385.24426 0 Loop time of 0.530877 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.240548401 -385.244259715 -385.244259715 Force two-norm initial, final = 0.270198 1.4134e-11 Force max component initial, final = 0.193873 9.99412e-12 Final line search alpha, max atom move = 1 9.99412e-12 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48549 | 0.48549 | 0.48549 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009702 | 0.009702 | 0.009702 | 0.0 | 1.83 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.10 Other | | 0.03505 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18900 ave 18900 max 18900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18900 Ave neighs/atom = 162.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9680 -385.21566 -385.21566 148.74414 140.33561 240.53142 65.365395 -385.21566 0 9700 -385.21949 -385.21949 14.920418 3.2268308 26.841151 14.693272 -385.21949 0 9800 -385.21966 -385.21966 2.1890804 2.8107912 6.5200555 -2.7636056 -385.21966 0 9900 -385.21967 -385.21967 0.066623493 0.015294266 0.043410948 0.14116527 -385.21967 0 9915 -385.21967 -385.21967 -0.0074378225 -0.0070789738 0.017120227 -0.032354721 -385.21967 0 Loop time of 0.28094 on 1 procs for 235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.215659127 -385.219666954 -385.219666954 Force two-norm initial, final = 0.392514 4.62257e-05 Force max component initial, final = 0.290667 3.9089e-05 Final line search alpha, max atom move = 1 3.9089e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25658 | 0.25658 | 0.25658 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052021 | 0.0052021 | 0.0052021 | 0.0 | 1.85 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.10 Other | | 0.01882 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18884 ave 18884 max 18884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18884 Ave neighs/atom = 162.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9915 -385.17374 -385.17374 204.43714 173.99488 318.57205 120.74449 -385.17374 0 10000 -385.17819 -385.17819 -3.1761196 -1.9892722 2.5771263 -10.116213 -385.17819 0 10100 -385.17822 -385.17822 -0.10882962 -0.056226499 -0.19439288 -0.075869492 -385.17822 0 10200 -385.17822 -385.17822 -0.15183214 0.041840132 -0.2927997 -0.20453684 -385.17822 0 10300 -385.17822 -385.17822 0.0070357338 0.045951467 -0.045160054 0.020315789 -385.17822 0 10400 -385.17822 -385.17822 -1.9704723e-05 -1.7810134e-05 -1.8281056e-05 -2.3022978e-05 -385.17822 0 10452 -385.17822 -385.17822 5.6577994e-09 -8.4129669e-08 -4.5981313e-07 5.609162e-07 -385.17822 0 Loop time of 0.640663 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.173737 -385.178215771 -385.178215771 Force two-norm initial, final = 0.501724 1.0971e-09 Force max component initial, final = 0.385008 6.77705e-10 Final line search alpha, max atom move = 1 6.77705e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58591 | 0.58591 | 0.58591 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01182 | 0.01182 | 0.01182 | 0.0 | 1.84 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.11 Other | | 0.04215 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18860 ave 18860 max 18860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18860 Ave neighs/atom = 162.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10452 -385.11478 -385.11478 283.58666 260.87837 395.1008 194.78083 -385.11478 0 10500 -385.11957 -385.11957 -9.187213 12.828674 -14.146889 -26.243425 -385.11957 0 10600 -385.11967 -385.11967 0.10300257 1.9395571 -0.87340464 -0.75714475 -385.11967 0 10700 -385.11967 -385.11967 4.4690997e-05 0.00044730592 1.7335501e-05 -0.00033056843 -385.11967 0 10797 -385.11967 -385.11967 -3.3211972e-08 -1.1091425e-07 6.4114314e-07 -6.298648e-07 -385.11967 0 Loop time of 0.430416 on 1 procs for 345 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 = -385.114781276 -385.119668236 -385.119668236 Force two-norm initial, final = 0.65082 1.10438e-09 Force max component initial, final = 0.477567 7.75152e-10 Final line search alpha, max atom move = 1 7.75152e-10 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39444 | 0.39444 | 0.39444 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076835 | 0.0076835 | 0.0076835 | 0.0 | 1.79 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.10 Other | | 0.02781 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18852 ave 18852 max 18852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18852 Ave neighs/atom = 162.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10797 -385.03864 -385.03864 343.04723 312.62774 453.78313 262.73081 -385.03864 0 10800 -385.03983 -385.03983 782.14921 568.06917 835.68125 942.69722 -385.03983 0 10900 -385.044 -385.044 -2.7512652 -10.427064 7.434943 -5.2616741 -385.044 0 11000 -385.04403 -385.04403 0.01563798 0.32408603 -0.13888297 -0.13828912 -385.04403 0 11100 -385.04403 -385.04403 0.0088448047 -0.0039999189 0.029686055 0.00084827788 -385.04403 0 11200 -385.04403 -385.04403 -1.6575714e-05 -1.1150128e-05 -4.4929468e-05 6.3524545e-06 -385.04403 0 11300 -385.04403 -385.04403 -3.2893666e-10 5.1707897e-09 -2.4209839e-09 -3.7366158e-09 -385.04403 0 11337 -385.04403 -385.04403 -4.4846703e-09 -2.9540157e-09 -6.698939e-09 -3.801056e-09 -385.04403 0 Loop time of 0.658002 on 1 procs for 540 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 = -385.038640181 -385.044031192 -385.044031192 Force two-norm initial, final = 0.767374 1.08424e-11 Force max component initial, final = 0.548642 8.10203e-12 Final line search alpha, max atom move = 1 8.10203e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6019 | 0.6019 | 0.6019 | 0.0 | 91.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012059 | 0.012059 | 0.012059 | 0.0 | 1.83 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.10 Other | | 0.04327 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18852 ave 18852 max 18852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18852 Ave neighs/atom = 162.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11337 -384.94585 -384.94585 396.87598 355.77559 506.23009 328.62225 -384.94585 0 11400 -384.95174 -384.95174 -2.0855317 2.394854 -16.099806 7.4483573 -384.95174 0 11500 -384.9518 -384.9518 -5.0898181 -4.2966051 -4.0504599 -6.9223893 -384.9518 0 11600 -384.95181 -384.95181 -0.19568757 -0.1658584 -0.022384412 -0.39881991 -384.95181 0 11700 -384.95181 -384.95181 0.00011411286 0.00065467118 -0.00021319789 -9.9134714e-05 -384.95181 0 11800 -384.95181 -384.95181 2.3618046e-08 6.2877616e-07 -3.109675e-07 -2.4695453e-07 -384.95181 0 11851 -384.95181 -384.95181 -2.5590791e-09 -7.5339368e-09 -3.5938874e-09 3.450587e-09 -384.95181 0 Loop time of 0.644819 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.945850022 -384.951805366 -384.951805366 Force two-norm initial, final = 0.875202 2.16708e-11 Force max component initial, final = 0.612263 9.11887e-12 Final line search alpha, max atom move = 1 9.11887e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58992 | 0.58992 | 0.58992 | 0.0 | 91.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011648 | 0.011648 | 0.011648 | 0.0 | 1.81 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.10 Other | | 0.04249 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18820 ave 18820 max 18820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18820 Ave neighs/atom = 162.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11851 -384.83726 -384.83726 449.36251 401.64603 553.36359 393.07792 -384.83726 0 11900 -384.84371 -384.84371 25.801111 21.097046 56.468015 -0.16172879 -384.84371 0 12000 -384.84387 -384.84387 3.2862228 -4.2923276 9.6528673 4.4981286 -384.84387 0 12100 -384.84388 -384.84388 0.0067541323 -0.011883002 0.0076938552 0.024451544 -384.84388 0 12200 -384.84388 -384.84388 -0.0002683446 3.7290228e-05 -0.00096030474 0.00011798071 -384.84388 0 12300 -384.84388 -384.84388 3.3054281e-08 4.6231479e-08 1.3801938e-08 3.9129427e-08 -384.84388 0 12344 -384.84388 -384.84388 5.5506615e-09 -4.1672319e-09 1.8819606e-08 1.999611e-09 -384.84388 0 Loop time of 0.600371 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.837259894 -384.843875948 -384.843875948 Force two-norm initial, final = 0.98128 2.85038e-11 Force max component initial, final = 0.669553 2.27844e-11 Final line search alpha, max atom move = 1 2.27844e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5479 | 0.5479 | 0.5479 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011275 | 0.011275 | 0.011275 | 0.0 | 1.88 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.10 Other | | 0.04049 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18828 ave 18828 max 18828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18828 Ave neighs/atom = 162.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12344 -384.71445 -384.71445 469.51144 404.60789 587.29579 416.63064 -384.71445 0 12400 -384.72181 -384.72181 -12.494565 -26.155203 2.2373683 -13.565859 -384.72181 0 12500 -384.72187 -384.72187 4.6844593 5.5089183 3.1516684 5.3927911 -384.72187 0 12600 -384.72187 -384.72187 0.91527771 1.3997794 0.39595566 0.95009809 -384.72187 0 12700 -384.72187 -384.72187 0.37736286 0.38301587 0.41281272 0.33626001 -384.72187 0 12800 -384.72187 -384.72187 0.036466388 0.018771247 0.034468612 0.056159306 -384.72187 0 12900 -384.72187 -384.72187 -0.0023666133 -0.0079066154 0.0065663997 -0.0057596241 -384.72187 0 12907 -384.72187 -384.72187 0.00032320988 0.00072416688 0.0010693372 -0.00082387444 -384.72187 0 Loop time of 0.685086 on 1 procs for 563 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 = -384.714451223 -384.721873873 -384.721873873 Force two-norm initial, final = 1.02889 3.40783e-06 Force max component initial, final = 0.710981 1.29523e-06 Final line search alpha, max atom move = 1 1.29523e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62451 | 0.62451 | 0.62451 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 1.84 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.19 Other | | 0.04655 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18796 ave 18796 max 18796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18796 Ave neighs/atom = 162.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12907 -384.57971 -384.57971 478.57358 411.46075 608.21988 416.04011 -384.57971 0 13000 -384.58701 -384.58701 6.5555689 5.0708659 6.5508063 8.0450345 -384.58701 0 13100 -384.58702 -384.58702 0.45605707 -0.90984245 2.4588145 -0.18080085 -384.58702 0 13142 -384.58702 -384.58702 -0.0078014092 -0.010975208 0.010022643 -0.022451662 -384.58702 0 Loop time of 0.286666 on 1 procs for 235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.579713871 -384.587021163 -384.587021163 Force two-norm initial, final = 1.0537 4.57969e-05 Force max component initial, final = 0.736687 2.71861e-05 Final line search alpha, max atom move = 1 2.71861e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26129 | 0.26129 | 0.26129 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054135 | 0.0054135 | 0.0054135 | 0.0 | 1.89 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.11 Other | | 0.0196 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18796 ave 18796 max 18796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18796 Ave neighs/atom = 162.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13142 -384.43219 -384.43219 514.74795 452.15191 627.57666 464.51527 -384.43219 0 13200 -384.43979 -384.43979 4.3256276 1.8299713 6.1588986 4.9880127 -384.43979 0 13300 -384.43982 -384.43982 4.1674414 4.0777869 1.9262198 6.4983176 -384.43982 0 13388 -384.43982 -384.43982 -0.0082445983 -0.0026140512 -0.0089124059 -0.013207338 -384.43982 0 Loop time of 0.29661 on 1 procs for 246 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 = -384.432187421 -384.439819893 -384.439819893 Force two-norm initial, final = 1.12522 2.44274e-05 Force max component initial, final = 0.760489 1.60004e-05 Final line search alpha, max atom move = 1 1.60004e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27087 | 0.27087 | 0.27087 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054314 | 0.0054314 | 0.0054314 | 0.0 | 1.83 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.10 Other | | 0.01998 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18780 ave 18780 max 18780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18780 Ave neighs/atom = 161.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13388 -384.27353 -384.27353 553.88617 493.86758 643.39059 524.40033 -384.27353 0 13400 -384.28058 -384.28058 -5.254833 4.5339341 -109.86219 89.563755 -384.28058 0 13500 -384.28152 -384.28152 -2.3098054 -7.7333439 2.5746831 -1.7707555 -384.28152 0 13600 -384.28153 -384.28153 -1.5499992 -0.48110118 -0.19697924 -3.9719172 -384.28153 0 13700 -384.28153 -384.28153 -0.29865464 -0.3185004 0.0067440206 -0.58420755 -384.28153 0 13800 -384.28153 -384.28153 0.11247386 0.14220672 0.16481231 0.030402553 -384.28153 0 13900 -384.28153 -384.28153 0.015714017 0.031777766 -0.014557119 0.029921403 -384.28153 0 13988 -384.28153 -384.28153 0.0044763412 0.0018325117 0.00011905676 0.011477455 -384.28153 0 Loop time of 0.747601 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.273532071 -384.281528057 -384.281528057 Force two-norm initial, final = 1.20313 1.64065e-05 Force max component initial, final = 0.780066 1.39123e-05 Final line search alpha, max atom move = 1 1.39123e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68288 | 0.68288 | 0.68288 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0136 | 0.0136 | 0.0136 | 0.0 | 1.82 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.10 Other | | 0.05027 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18756 ave 18756 max 18756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18756 Ave neighs/atom = 161.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13988 -384.10518 -384.10518 592.03527 539.85484 654.57203 581.67893 -384.10518 0 14000 -384.11283 -384.11283 -14.279098 -44.708414 0.63071836 1.2404024 -384.11283 0 14100 -384.11349 -384.11349 5.6883268 9.5128506 5.0112916 2.5408381 -384.11349 0 14200 -384.1135 -384.1135 -0.00674081 0.035965337 -0.019291223 -0.036896544 -384.1135 0 14300 -384.1135 -384.1135 -0.0072118035 -0.0092248182 -0.0080738591 -0.0043367333 -384.1135 0 14400 -384.1135 -384.1135 3.703906e-07 3.3104861e-07 2.9575892e-07 4.8436428e-07 -384.1135 0 14496 -384.1135 -384.1135 2.914887e-09 4.2937253e-09 3.9218023e-10 4.0587555e-09 -384.1135 0 Loop time of 0.627267 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 = -384.105182953 -384.113500777 -384.113500777 Force two-norm initial, final = 1.28018 7.3731e-12 Force max component initial, final = 0.794101 5.2131e-12 Final line search alpha, max atom move = 1 5.2131e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57221 | 0.57221 | 0.57221 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012443 | 0.012443 | 0.012443 | 0.0 | 1.98 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.10 Other | | 0.04185 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18748 ave 18748 max 18748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18748 Ave neighs/atom = 161.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14496 -383.92851 -383.92851 625.45426 583.50309 658.63518 634.22452 -383.92851 0 14500 -383.93492 -383.93492 -159.90623 -124.58219 -476.23255 121.09606 -383.93492 0 14600 -383.93716 -383.93716 -0.18989948 -0.39803685 -2.4483379 2.2766763 -383.93716 0 14700 -383.93717 -383.93717 -0.091353467 -0.77262087 0.5746757 -0.076115235 -383.93717 0 14800 -383.93717 -383.93717 -0.0010874332 -0.00060021425 -0.002062451 -0.00059963429 -383.93717 0 14850 -383.93717 -383.93717 -2.1599622e-06 1.5432165e-05 3.4873267e-06 -2.5399379e-05 -383.93717 0 Loop time of 0.4296 on 1 procs for 354 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.928513589 -383.93716674 -383.93716674 Force two-norm initial, final = 1.34898 2.36016e-07 Force max component initial, final = 0.799557 8.5528e-08 Final line search alpha, max atom move = 1 8.5528e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39219 | 0.39219 | 0.39219 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008157 | 0.008157 | 0.008157 | 0.0 | 1.90 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.10 Other | | 0.02874 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18748 ave 18748 max 18748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18748 Ave neighs/atom = 161.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14850 -383.74491 -383.74491 637.03731 603.36331 652.35818 655.39044 -383.74491 0 14900 -383.75344 -383.75344 4.186632 6.0418707 16.665483 -10.147458 -383.75344 0 15000 -383.75353 -383.75353 -5.755286 -1.5915521 -8.2045051 -7.4698007 -383.75353 0 15100 -383.75354 -383.75354 -0.99108579 -0.58504951 -1.9107488 -0.47745906 -383.75354 0 15200 -383.75354 -383.75354 -0.02974919 0.0053125319 -0.17055102 0.07599092 -383.75354 0 15300 -383.75354 -383.75354 -2.4986881e-05 -9.1703946e-05 3.8105339e-06 1.2932769e-05 -383.75354 0 15371 -383.75354 -383.75354 2.1409664e-07 3.6816903e-07 -6.548944e-07 9.2901529e-07 -383.75354 0 Loop time of 0.637317 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.744910981 -383.753535445 -383.753535445 Force two-norm initial, final = 1.37408 3.70445e-09 Force max component initial, final = 0.7962 1.12838e-09 Final line search alpha, max atom move = 1 1.12838e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58037 | 0.58037 | 0.58037 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012008 | 0.012008 | 0.012008 | 0.0 | 1.88 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.10 Other | | 0.04419 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18728 ave 18728 max 18728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18728 Ave neighs/atom = 161.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15371 -383.55416 -383.55416 661.38572 651.68982 644.63801 687.82932 -383.55416 0 15400 -383.56252 -383.56252 42.795066 -8.0276012 82.406587 54.006211 -383.56252 0 15500 -383.56287 -383.56287 -2.3306307 -5.6307869 -0.91873409 -0.44237122 -383.56287 0 15600 -383.56288 -383.56288 -0.003231582 0.044834943 0.0010996713 -0.05562936 -383.56288 0 15661 -383.56288 -383.56288 -7.1635676e-06 2.000483e-05 -3.400362e-05 -7.4919132e-06 -383.56288 0 Loop time of 0.337719 on 1 procs for 290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.554155286 -383.562876941 -383.562876941 Force two-norm initial, final = 1.42572 2.99965e-07 Force max component initial, final = 0.836219 7.06899e-08 Final line search alpha, max atom move = 1 7.06899e-08 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3081 | 0.3081 | 0.3081 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065069 | 0.0065069 | 0.0065069 | 0.0 | 1.93 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.10 Other | | 0.02272 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18724 ave 18724 max 18724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18724 Ave neighs/atom = 161.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15661 -383.35686 -383.35686 718.29378 775.93982 636.80509 742.13644 -383.35686 0 15700 -383.36563 -383.36563 5.0902706 3.2010755 3.3084241 8.7613123 -383.36563 0 15800 -383.36592 -383.36592 -0.55888585 -1.8143147 0.92546313 -0.78780596 -383.36592 0 15900 -383.36593 -383.36593 -0.14009967 -0.30930851 0.15334706 -0.26433757 -383.36593 0 16000 -383.36593 -383.36593 0.20816612 0.14397909 0.22220004 0.25831922 -383.36593 0 16100 -383.36593 -383.36593 -0.00081828136 -0.00032484909 -0.0011690202 -0.00096097476 -383.36593 0 16200 -383.36593 -383.36593 7.1303974e-07 8.533701e-07 1.0214892e-06 2.642599e-07 -383.36593 0 16239 -383.36593 -383.36593 -5.6844357e-08 -4.3279733e-08 -6.6970868e-08 -6.0282471e-08 -383.36593 0 Loop time of 0.709362 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.356864657 -383.36593129 -383.36593129 Force two-norm initial, final = 1.54966 1.38034e-10 Force max component initial, final = 0.944095 8.15939e-11 Final line search alpha, max atom move = 1 8.15939e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64639 | 0.64639 | 0.64639 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013973 | 0.013973 | 0.013973 | 0.0 | 1.97 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.12 Other | | 0.04805 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18708 ave 18708 max 18708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18708 Ave neighs/atom = 161.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16239 -383.15425 -383.15425 766.00569 896.94427 622.54148 778.53133 -383.15425 0 16300 -383.16321 -383.16321 -6.9408038 -7.9353576 6.5958093 -19.482863 -383.16321 0 16400 -383.16329 -383.16329 5.0144525 6.3482396 4.2345138 4.4606039 -383.16329 0 16500 -383.1633 -383.1633 -0.18532034 -0.11937995 -0.29587622 -0.14070484 -383.1633 0 16600 -383.1633 -383.1633 0.0025164609 -0.36551523 -0.27204327 0.64510789 -383.1633 0 16650 -383.1633 -383.1633 0.018013873 0.025337067 0.013267659 0.015436892 -383.1633 0 Loop time of 0.487344 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -383.154246009 -383.163295686 -383.163295686 Force two-norm initial, final = 1.66209 4.26037e-05 Force max component initial, final = 1.09236 3.08697e-05 Final line search alpha, max atom move = 1 3.08697e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44517 | 0.44517 | 0.44517 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090847 | 0.0090847 | 0.0090847 | 0.0 | 1.86 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.10 Other | | 0.03252 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18704 ave 18704 max 18704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18704 Ave neighs/atom = 161.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16650 -382.94599 -382.94599 781.8737 969.64902 594.40646 781.56561 -382.94599 0 16700 -382.95448 -382.95448 -7.4850316 2.4517052 -77.413844 52.507044 -382.95448 0 16800 -382.95486 -382.95486 -11.221217 -4.4907309 -14.035291 -15.137629 -382.95486 0 16900 -382.95486 -382.95486 -0.0031174064 -0.099039501 0.052580481 0.037106801 -382.95486 0 17000 -382.95486 -382.95486 4.3360392e-05 0.0020530257 0.0014265013 -0.0033494458 -382.95486 0 17100 -382.95486 -382.95486 -1.8124867e-07 2.0083633e-08 -1.2875279e-07 -4.3507685e-07 -382.95486 0 17171 -382.95486 -382.95486 -4.5897147e-09 -3.6735615e-09 -5.7283567e-09 -4.3672258e-09 -382.95486 0 Loop time of 0.630457 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.945986015 -382.954863513 -382.954863513 Force two-norm initial, final = 1.7099 1.04909e-11 Force max component initial, final = 1.18214 6.99506e-12 Final line search alpha, max atom move = 1 6.99506e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57589 | 0.57589 | 0.57589 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011535 | 0.011535 | 0.011535 | 0.0 | 1.83 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.04232 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18696 ave 18696 max 18696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18696 Ave neighs/atom = 161.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17171 -382.73129 -382.73129 797.56106 1045.7798 559.03241 787.87102 -382.73129 0 17200 -382.73932 -382.73932 -102.41292 -117.17931 -117.57691 -72.482548 -382.73932 0 17300 -382.73981 -382.73981 6.6181949 4.3652214 4.5337446 10.955619 -382.73981 0 17400 -382.73982 -382.73982 -0.23393894 -0.1283626 -0.30828209 -0.26517214 -382.73982 0 17500 -382.73982 -382.73982 -0.14736872 -0.18245343 -0.045610667 -0.21404207 -382.73982 0 17600 -382.73982 -382.73982 -0.0007406059 -0.00076184205 -2.7860578e-05 -0.0014321151 -382.73982 0 17616 -382.73982 -382.73982 -0.00021908156 -0.00047031493 -0.00014814832 -3.8781412e-05 -382.73982 0 Loop time of 0.537998 on 1 procs for 445 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 = -382.731288959 -382.739818228 -382.739818228 Force two-norm initial, final = 1.76371 8.93157e-07 Force max component initial, final = 1.27637 5.7407e-07 Final line search alpha, max atom move = 1 5.7407e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49031 | 0.49031 | 0.49031 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010108 | 0.010108 | 0.010108 | 0.0 | 1.88 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.13 Other | | 0.03681 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18676 ave 18676 max 18676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18676 Ave neighs/atom = 161 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17616 -382.50989 -382.50989 853.68904 1182.8437 547.98366 830.23977 -382.50989 0 17700 -382.5191 -382.5191 10.78765 34.411475 -2.3894829 0.3409586 -382.5191 0 17800 -382.51916 -382.51916 0.54274643 0.86595795 0.53637414 0.2259072 -382.51916 0 17900 -382.51916 -382.51916 0.39491612 0.64190269 0.46895829 0.073887369 -382.51916 0 18000 -382.51916 -382.51916 0.097077287 -0.016442751 0.22564477 0.082029847 -382.51916 0 18100 -382.51916 -382.51916 0.023687096 0.04769792 0.034552128 -0.011188762 -382.51916 0 18200 -382.51916 -382.51916 9.7253717e-05 8.1257266e-05 -0.00024110424 0.00045160812 -382.51916 0 18218 -382.51916 -382.51916 2.2548638e-05 -4.6422712e-05 0.00014106505 -2.6996429e-05 -382.51916 0 Loop time of 0.725335 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.509890197 -382.519158733 -382.519158733 Force two-norm initial, final = 1.91274 3.57459e-07 Force max component initial, final = 1.44534 1.72729e-07 Final line search alpha, max atom move = 1 1.72729e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66052 | 0.66052 | 0.66052 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013777 | 0.013777 | 0.013777 | 0.0 | 1.90 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.11 Other | | 0.05013 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18668 ave 18668 max 18668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18668 Ave neighs/atom = 160.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18218 -382.28424 -382.28424 900.89942 1344.9453 535.69332 822.05964 -382.28424 0 18300 -382.29324 -382.29324 -19.665997 -13.495929 -26.491231 -19.010833 -382.29324 0 18400 -382.29328 -382.29328 1.0762573 0.59106562 0.64168519 1.996021 -382.29328 0 18500 -382.29328 -382.29328 -0.28487559 -0.19046252 -0.46527893 -0.19888531 -382.29328 0 18600 -382.29328 -382.29328 0.00023734376 0.0074183334 0.0048818687 -0.011588171 -382.29328 0 18700 -382.29328 -382.29328 1.1244819e-05 0.00028928516 6.6797958e-05 -0.00032234866 -382.29328 0 18800 -382.29328 -382.29328 -7.2529044e-06 -6.9295222e-06 -7.9752019e-06 -6.8539892e-06 -382.29328 0 18892 -382.29328 -382.29328 -9.1139528e-08 -7.5058346e-08 -1.425413e-07 -5.5818933e-08 -382.29328 0 Loop time of 0.812852 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.284235698 -382.293275551 -382.293275551 Force two-norm initial, final = 2.05882 2.11617e-10 Force max component initial, final = 1.64567 1.74788e-10 Final line search alpha, max atom move = 1 1.74788e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74161 | 0.74161 | 0.74161 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015225 | 0.015225 | 0.015225 | 0.0 | 1.87 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.10 Other | | 0.05507 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2703 ave 2703 max 2703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 160.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18892 -382.05165 -382.05165 896.14998 1400.6561 518.55519 769.23864 -382.05165 0 18900 -382.05818 -382.05818 -18.610462 32.817042 -48.544933 -40.103495 -382.05818 0 19000 -382.06049 -382.06049 -12.287393 -3.5646195 -28.260266 -5.037292 -382.06049 0 19100 -382.06052 -382.06052 -1.9682802 -1.2019466 -4.4097341 -0.29315985 -382.06052 0 19200 -382.06052 -382.06052 -0.54462464 -0.47352291 -1.2347088 0.074357803 -382.06052 0 19300 -382.06052 -382.06052 0.46896798 0.49194396 0.45474512 0.46021485 -382.06052 0 19385 -382.06052 -382.06052 -0.00018740398 8.9034051e-05 -0.00024008075 -0.00041116524 -382.06052 0 Loop time of 0.588821 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -382.051646669 -382.060517202 -382.060517202 Force two-norm initial, final = 2.07992 1.29669e-06 Force max component initial, final = 1.71634 5.04405e-07 Final line search alpha, max atom move = 1 5.04405e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53431 | 0.53431 | 0.53431 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010847 | 0.010847 | 0.010847 | 0.0 | 1.84 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.10 Other | | 0.04296 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18668 ave 18668 max 18668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18668 Ave neighs/atom = 160.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19385 -381.81012 -381.81012 931.98219 1509.4686 505.74623 780.73172 -381.81012 0 19400 -381.81783 -381.81783 -25.00888 14.293527 -4.8733471 -84.446821 -381.81783 0 19500 -381.81922 -381.81922 13.282983 4.3425206 13.459709 22.046721 -381.81922 0 19600 -381.81923 -381.81923 -1.7921068 0.2556822 -2.7613399 -2.8706626 -381.81923 0 19700 -381.81924 -381.81924 -0.095164986 -0.25061814 -0.10202463 0.067147805 -381.81924 0 19800 -381.81924 -381.81924 -0.0026099742 -0.0019511846 -0.0031669347 -0.0027118034 -381.81924 0 19865 -381.81924 -381.81924 -4.2439237e-05 -0.00029316236 0.00046847346 -0.00030262881 -381.81924 0 Loop time of 0.581887 on 1 procs for 480 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 = -381.810117269 -381.81923529 -381.81923529 Force two-norm initial, final = 2.19539 7.78898e-07 Force max component initial, final = 1.85242 5.76192e-07 Final line search alpha, max atom move = 1 5.76192e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5311 | 0.5311 | 0.5311 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011085 | 0.011085 | 0.011085 | 0.0 | 1.91 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.10 Other | | 0.039 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18644 ave 18644 max 18644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18644 Ave neighs/atom = 160.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19865 -381.559 -381.559 977.43609 1676.0575 492.47192 763.77885 -381.559 0 19900 -381.56742 -381.56742 -16.924448 -11.758804 -21.972476 -17.042065 -381.56742 0 20000 -381.56792 -381.56792 0.19089826 0.43693454 -1.3860556 1.5218158 -381.56792 0 20100 -381.56793 -381.56793 -1.8113469 -2.7923761 -2.0835756 -0.55808889 -381.56793 0 20200 -381.56793 -381.56793 0.002757925 0.0093264063 0.0096909417 -0.010743573 -381.56793 0 20238 -381.56793 -381.56793 -2.1108885e-05 -0.0002316203 6.701561e-06 0.00016159209 -381.56793 0 Loop time of 0.460082 on 1 procs for 373 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.559001272 -381.567931185 -381.567931185 Force two-norm initial, final = 2.36074 5.36208e-07 Force max component initial, final = 2.06008 2.84452e-07 Final line search alpha, max atom move = 1 2.84452e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42055 | 0.42055 | 0.42055 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083098 | 0.0083098 | 0.0083098 | 0.0 | 1.81 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.19 Other | | 0.03025 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18616 ave 18616 max 18616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18616 Ave neighs/atom = 160.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20238 -381.29537 -381.29537 986.0473 1764.4812 453.99715 739.66357 -381.29537 0 20300 -381.3041 -381.3041 -7.7712081 -14.571559 -7.8110688 -0.93099624 -381.3041 0 20400 -381.30417 -381.30417 -0.085757443 -0.17901408 -0.54352885 0.46527061 -381.30417 0 20500 -381.30417 -381.30417 0.1884674 0.17688147 0.2710405 0.11748024 -381.30417 0 20600 -381.30417 -381.30417 0.20786252 0.23352614 0.12929281 0.26076861 -381.30417 0 20700 -381.30417 -381.30417 0.0060373475 0.0085196804 0.0071280444 0.0024643177 -381.30417 0 20730 -381.30417 -381.30417 -0.00042936772 -0.00027979331 -0.0013260109 0.00031770101 -381.30417 0 Loop time of 0.578655 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.295366561 -381.304173537 -381.304173537 Force two-norm initial, final = 2.43608 1.73338e-06 Force max component initial, final = 2.17218 1.63617e-06 Final line search alpha, max atom move = 1 1.63617e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52709 | 0.52709 | 0.52709 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010917 | 0.010917 | 0.010917 | 0.0 | 1.89 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.11 Other | | 0.03991 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18592 Ave neighs/atom = 160.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20730 -381.0173 -381.0173 1005.4813 1866.2185 437.9087 712.31676 -381.0173 0 20800 -381.02593 -381.02593 4.5409872 5.017046 8.6800884 -0.07417289 -381.02593 0 20900 -381.02596 -381.02596 -0.095083556 0.23305534 -0.41328394 -0.10502207 -381.02596 0 21000 -381.02596 -381.02596 0.46488599 0.20685458 0.8557112 0.3320922 -381.02596 0 21100 -381.02596 -381.02596 0.040702235 -0.051655385 -0.048665235 0.22242733 -381.02596 0 21200 -381.02596 -381.02596 0.0001216758 -4.8477472e-05 0.00036177014 5.1734732e-05 -381.02596 0 21300 -381.02596 -381.02596 1.3271435e-06 -1.3970422e-06 6.230512e-06 -8.5203929e-07 -381.02596 0 21400 -381.02596 -381.02596 2.1797461e-08 -5.4810566e-08 1.244114e-07 -4.208447e-09 -381.02596 0 21500 -381.02596 -381.02596 -3.121372e-09 -4.0876692e-09 -3.4675103e-09 -1.8089365e-09 -381.02596 0 21542 -381.02596 -381.02596 5.7943527e-10 -1.0370103e-09 5.0975217e-09 -2.3222056e-09 -381.02596 0 Loop time of 0.974814 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -381.017302183 -381.02595719 -381.02595719 Force two-norm initial, final = 2.53543 7.31985e-12 Force max component initial, final = 2.30116 6.30026e-12 Final line search alpha, max atom move = 1 6.30026e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88887 | 0.88887 | 0.88887 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018282 | 0.018282 | 0.018282 | 0.0 | 1.88 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.11 Other | | 0.06639 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18564 ave 18564 max 18564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18564 Ave neighs/atom = 160.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21542 -380.72277 -380.72277 1034.8946 1981.4385 418.75781 704.48764 -380.72277 0 21600 -380.73144 -380.73144 -11.415978 -29.115428 16.021717 -21.154222 -380.73144 0 21700 -380.73154 -380.73154 4.4880545 11.740013 8.5403908 -6.8162404 -380.73154 0 21800 -380.73154 -380.73154 0.39980076 0.39055243 0.31997927 0.48887058 -380.73154 0 21900 -380.73154 -380.73154 0.031811578 -0.25640301 -0.35975235 0.7115901 -380.73154 0 22000 -380.73154 -380.73154 0.00037244355 0.00019370366 0.0037056775 -0.0027820505 -380.73154 0 22039 -380.73154 -380.73154 -0.00012444366 -0.0027710225 0.0015716709 0.00082602055 -380.73154 0 Loop time of 0.601422 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.722769526 -380.731542112 -380.731542112 Force two-norm initial, final = 2.66063 4.08413e-06 Force max component initial, final = 2.44727 3.41781e-06 Final line search alpha, max atom move = 1 3.41781e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54881 | 0.54881 | 0.54881 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011134 | 0.011134 | 0.011134 | 0.0 | 1.85 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.11 Other | | 0.04071 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2674 ave 2674 max 2674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18560 ave 18560 max 18560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18560 Ave neighs/atom = 160 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22039 -380.41027 -380.41027 1033.7196 2068.2294 355.45589 677.47344 -380.41027 0 22100 -380.41901 -380.41901 -43.915092 -59.221877 -37.004002 -35.519396 -380.41901 0 22200 -380.41917 -380.41917 0.94656124 1.3804284 1.2440986 0.21515663 -380.41917 0 22300 -380.41917 -380.41917 0.036657485 0.089226184 -0.10174537 0.12249165 -380.41917 0 22396 -380.41917 -380.41917 0.00011166932 0.00043344926 -0.00057934957 0.00048090827 -380.41917 0 Loop time of 0.423514 on 1 procs for 357 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.410274171 -380.419169703 -380.419169703 Force two-norm initial, final = 2.73886 1.63927e-06 Force max component initial, final = 2.55866 7.18396e-07 Final line search alpha, max atom move = 1 7.18396e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38736 | 0.38736 | 0.38736 | 0.0 | 91.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076799 | 0.0076799 | 0.0076799 | 0.0 | 1.81 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.10 Other | | 0.02798 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2674 ave 2674 max 2674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18548 ave 18548 max 18548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18548 Ave neighs/atom = 159.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22396 -380.07834 -380.07834 1053.6964 2155.0686 333.44438 672.57628 -380.07834 0 22400 -380.08203 -380.08203 -92.722448 -21.773112 -357.87534 101.48111 -380.08203 0 22500 -380.08783 -380.08783 -3.7318281 -1.8778359 -4.2068026 -5.1108459 -380.08783 0 22600 -380.08784 -380.08784 -1.4047903 -2.1046907 0.36012308 -2.4698033 -380.08784 0 22700 -380.08785 -380.08785 -0.067091288 0.11497052 -0.49590266 0.17965828 -380.08785 0 22800 -380.08785 -380.08785 0.020594479 0.068766624 -0.065971081 0.058987894 -380.08785 0 22900 -380.08785 -380.08785 -0.00036055591 -0.00042307863 -0.00028541751 -0.00037317159 -380.08785 0 23000 -380.08785 -380.08785 5.0253633e-06 4.2259866e-06 5.9460691e-06 4.9040342e-06 -380.08785 0 23100 -380.08785 -380.08785 -2.9343316e-08 -4.2644928e-07 -5.2324304e-08 3.9074364e-07 -380.08785 0 23159 -380.08785 -380.08785 -1.2535539e-09 -8.0106878e-09 1.1144124e-08 -6.8940976e-09 -380.08785 0 Loop time of 0.929359 on 1 procs for 763 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 = -380.078343673 -380.087845094 -380.087845094 Force two-norm initial, final = 2.83762 2.00462e-11 Force max component initial, final = 2.67047 1.38429e-11 Final line search alpha, max atom move = 1 1.38429e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84374 | 0.84374 | 0.84374 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017219 | 0.017219 | 0.017219 | 0.0 | 1.85 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.10 Other | | 0.06733 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2666 ave 2666 max 2666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18544 ave 18544 max 18544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18544 Ave neighs/atom = 159.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23159 -379.72646 -379.72646 1046.3518 2205.1409 263.13927 670.77532 -379.72646 0 23200 -379.7368 -379.7368 17.861905 -16.2913 61.062671 8.8143423 -379.7368 0 23300 -379.73739 -379.73739 0.43932643 -0.71045391 -1.0411653 3.0695985 -379.73739 0 23400 -379.73739 -379.73739 -8.9547183e-06 0.0096697864 -0.0087661048 -0.00093054573 -379.73739 0 23403 -379.73739 -379.73739 0.029264054 0.029140181 0.027838475 0.030813506 -379.73739 0 Loop time of 0.304912 on 1 procs for 244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.726463083 -379.737393554 -379.737393554 Force two-norm initial, final = 2.88874 7.7672e-05 Force max component initial, final = 2.73723 3.83479e-05 Final line search alpha, max atom move = 1 3.83479e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27687 | 0.27687 | 0.27687 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055723 | 0.0055723 | 0.0055723 | 0.0 | 1.83 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.11 Other | | 0.02208 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2666 ave 2666 max 2666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18536 ave 18536 max 18536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18536 Ave neighs/atom = 159.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23403 -379.35677 -379.35677 1065.3829 2274.3318 252.14273 669.67421 -379.35677 0 23500 -379.36992 -379.36992 19.048665 -4.1637394 22.124157 39.185579 -379.36992 0 23600 -379.36995 -379.36995 1.0437025 -0.32512651 2.8572949 0.59893899 -379.36995 0 23700 -379.36995 -379.36995 0.26079829 0.098171631 0.51201245 0.17221078 -379.36995 0 23800 -379.36995 -379.36995 0.0047226295 0.023711728 -0.024710303 0.015166464 -379.36995 0 23900 -379.36995 -379.36995 9.7173274e-06 1.4049426e-05 -1.0859999e-06 1.6188556e-05 -379.36995 0 24000 -379.36995 -379.36995 -2.0703314e-09 5.5721348e-09 1.6613867e-09 -1.3444516e-08 -379.36995 0 24052 -379.36995 -379.36995 2.2827853e-09 3.4152378e-09 8.4392179e-09 -5.0060998e-09 -379.36995 0 Loop time of 0.776694 on 1 procs for 649 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 = -379.356772585 -379.369945676 -379.369945676 Force two-norm initial, final = 2.9737 1.33969e-11 Force max component initial, final = 2.82842 1.05239e-11 Final line search alpha, max atom move = 1 1.05239e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70564 | 0.70564 | 0.70564 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 1.96 Output | 0.0035481 | 0.0035481 | 0.0035481 | 0.0 | 0.46 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.11 Other | | 0.05146 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18540 ave 18540 max 18540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18540 Ave neighs/atom = 159.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24052 -378.97303 -378.97303 1014.3619 2245.6942 140.63366 656.75792 -378.97303 0 24100 -378.9916 -378.9916 143.38434 80.286789 174.35154 175.51468 -378.9916 0 24200 -378.99404 -378.99404 26.637773 36.419143 38.405706 5.0884692 -378.99404 0 24300 -378.99487 -378.99487 44.97116 68.722398 59.057575 7.1335061 -378.99487 0 24400 -379.04081 -379.04081 4.8959574 25.115164 -11.487372 1.0600798 -379.04081 0 24500 -379.14749 -379.14749 77.433341 83.312237 112.83374 36.154043 -379.14749 0 24600 -379.15651 -379.15651 -37.897426 -61.155426 -50.441809 -2.0950416 -379.15651 0 24700 -379.1569 -379.1569 -0.7595598 0.33571904 -0.57667231 -2.0377261 -379.1569 0 24800 -379.1569 -379.1569 -0.0025375495 -0.00093717992 0.018758978 -0.025434446 -379.1569 0 24833 -379.1569 -379.1569 -0.002494621 -0.015177746 0.0040175252 0.0036763573 -379.1569 0 Loop time of 0.974812 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.973030029 -379.156903617 -379.156903617 Force two-norm initial, final = 2.92961 2.26639e-05 Force max component initial, final = 2.79837 1.93361e-05 Final line search alpha, max atom move = 1 1.93361e-05 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86164 | 0.86164 | 0.86164 | 0.0 | 88.39 Neigh | 0.02974 | 0.02974 | 0.02974 | 0.0 | 3.05 Comm | 0.018725 | 0.018725 | 0.018725 | 0.0 | 1.92 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.10 Other | | 0.0636 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18356 ave 18356 max 18356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18356 Ave neighs/atom = 158.241 Neighbor list builds = 55 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24833 -378.95539 -378.95539 669.98288 1342.7025 28.093683 639.15244 -378.95539 0 24900 -378.97059 -378.97059 -38.370598 -74.298245 -21.171428 -19.642119 -378.97059 0 25000 -378.97152 -378.97152 -8.479249 -39.360475 -10.209756 24.132484 -378.97152 0 25100 -378.97192 -378.97192 1.2470692 0.89998092 2.4741793 0.36704737 -378.97192 0 25200 -378.97192 -378.97192 0.58361103 0.78437878 0.54875232 0.41770198 -378.97192 0 25300 -378.97192 -378.97192 -0.00081768937 0.01093595 0.03071744 -0.044106458 -378.97192 0 25400 -378.97192 -378.97192 -0.00048167571 -0.0010176723 0.00016090421 -0.00058825909 -378.97192 0 25500 -378.97192 -378.97192 -0.00010133369 -8.8101136e-05 -0.00011534733 -0.00010055259 -378.97192 0 25600 -378.97192 -378.97192 1.6484665 3.8757061 -0.75917398 1.8288674 -378.97192 0 25700 -378.97193 -378.97193 -1.0780653 -7.3580939 2.5333933 1.5905046 -378.97193 0 25800 -378.97198 -378.97198 19.538592 28.810986 9.3478288 20.456961 -378.97198 0 25900 -378.97229 -378.97229 -18.065253 -42.405527 -14.281339 2.4911058 -378.97229 0 26000 -378.97246 -378.97246 0.01902547 4.7044592 8.8933599 -13.540743 -378.97246 0 26100 -378.97257 -378.97257 0.89907194 0.35770855 0.92779226 1.411715 -378.97257 0 26200 -378.97258 -378.97258 -0.057544197 0.046204918 -0.052526813 -0.1663107 -378.97258 0 26300 -378.97258 -378.97258 0.019632123 0.041240375 -0.02155085 0.039206845 -378.97258 0 26400 -378.97258 -378.97258 3.6681592e-05 4.588844e-05 3.2876589e-05 3.1279745e-05 -378.97258 0 26500 -378.97258 -378.97258 -4.4728731e-08 -4.2587672e-08 -5.7404746e-08 -3.4193774e-08 -378.97258 0 26590 -378.97258 -378.97258 2.740281e-09 2.1009016e-09 2.2424749e-09 3.8774665e-09 -378.97258 0 Loop time of 2.09068 on 1 procs for 1757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.955385331 -378.972582129 -378.972582129 Force two-norm initial, final = 1.90107 6.94017e-12 Force max component initial, final = 1.6893 4.87075e-12 Final line search alpha, max atom move = 1 4.87075e-12 Iterations, force evaluations = 1757 3513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9028 | 1.9028 | 1.9028 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044043 | 0.044043 | 0.044043 | 0.0 | 2.11 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.02 Modify | 0.0021994 | 0.0021994 | 0.0021994 | 0.0 | 0.11 Other | | 0.1413 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 158.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26590 -378.78103 -378.78103 632.59469 1228.3392 19.24278 650.20214 -378.78103 0 26600 -378.78896 -378.78896 -240.21272 -192.17395 -494.20803 -34.256182 -378.78896 0 26700 -378.79647 -378.79647 26.838257 -108.93019 39.602608 149.84235 -378.79647 0 26800 -378.79971 -378.79971 -47.011096 -73.36494 -61.053493 -6.6148557 -378.79971 0 26900 -378.79977 -378.79977 0.53636134 1.0275179 0.57392598 0.007640104 -378.79977 0 27000 -378.79977 -378.79977 -0.36031815 -0.33568937 -0.24760246 -0.49766261 -378.79977 0 27100 -378.79977 -378.79977 -0.035742842 -0.076467311 -0.031242691 0.00048147599 -378.79977 0 27200 -378.79977 -378.79977 -0.10261278 -0.081538466 -0.22476483 -0.001535047 -378.79977 0 27277 -378.79977 -378.79977 0.031051369 0.021371586 0.030571214 0.041211306 -378.79977 0 Loop time of 0.823571 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.781028714 -378.799769512 -378.799769512 Force two-norm initial, final = 1.78476 7.691e-05 Force max component initial, final = 1.54863 5.19079e-05 Final line search alpha, max atom move = 1 5.19079e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75065 | 0.75065 | 0.75065 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015376 | 0.015376 | 0.015376 | 0.0 | 1.87 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.10 Other | | 0.05656 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2690 ave 2690 max 2690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18306 ave 18306 max 18306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18306 Ave neighs/atom = 157.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27277 -378.6182 -378.6182 609.10543 1131.722 13.517988 682.07631 -378.6182 0 27300 -378.62875 -378.62875 -19.883224 -42.859324 20.515303 -37.30565 -378.62875 0 27400 -378.63259 -378.63259 -1.4437792 -7.2105383 -6.8472784 9.7264792 -378.63259 0 27500 -378.63278 -378.63278 -2.5290439 -1.8449083 -4.5301163 -1.2121072 -378.63278 0 27600 -378.63278 -378.63278 0.27879659 0.37128147 0.19503355 0.27007474 -378.63278 0 27700 -378.63278 -378.63278 -0.017579847 -0.075227955 0.097362858 -0.074874443 -378.63278 0 27767 -378.63278 -378.63278 -0.00048214346 0.0011260758 0.0019592007 -0.0045317068 -378.63278 0 Loop time of 0.579475 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.618200923 -378.632783952 -378.632783952 Force two-norm initial, final = 1.70327 9.8296e-06 Force max component initial, final = 1.42998 5.72389e-06 Final line search alpha, max atom move = 1 5.72389e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52772 | 0.52772 | 0.52772 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010916 | 0.010916 | 0.010916 | 0.0 | 1.88 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.10 Other | | 0.04015 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18288 ave 18288 max 18288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18288 Ave neighs/atom = 157.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27767 -378.45429 -378.45429 567.75964 1016.7316 4.2408527 682.30647 -378.45429 0 27800 -378.46548 -378.46548 -458.64834 -726.89136 -321.25383 -327.79983 -378.46548 0 27900 -378.46764 -378.46764 -4.8817839 -7.1814538 2.9439742 -10.407872 -378.46764 0 28000 -378.46793 -378.46793 -0.34341487 -1.6827634 1.4752406 -0.82272182 -378.46793 0 28100 -378.46793 -378.46793 -0.11073805 -0.23569087 0.065841782 -0.16236506 -378.46793 0 28200 -378.46793 -378.46793 -0.0023658494 -0.00032881357 -0.0074264934 0.00065775878 -378.46793 0 28300 -378.46793 -378.46793 -6.146958e-05 -0.00015585554 -4.28416e-05 1.4288401e-05 -378.46793 0 28335 -378.46793 -378.46793 5.1222583e-06 -3.8970071e-06 2.1928345e-05 -2.6645632e-06 -378.46793 0 Loop time of 0.676611 on 1 procs for 568 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 = -378.454289757 -378.467929972 -378.467929972 Force two-norm initial, final = 1.58679 3.28903e-08 Force max component initial, final = 1.28684 2.77986e-08 Final line search alpha, max atom move = 1 2.77986e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61788 | 0.61788 | 0.61788 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012503 | 0.012503 | 0.012503 | 0.0 | 1.85 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.10 Other | | 0.0454 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18220 ave 18220 max 18220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18220 Ave neighs/atom = 157.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28335 -378.29218 -378.29218 520.94225 888.49138 -4.5019486 678.83731 -378.29218 0 28400 -378.30712 -378.30712 -24.75835 -41.416064 -70.210286 37.351299 -378.30712 0 28500 -378.31012 -378.31012 -9.6652065 -6.9542187 -22.357359 0.31595801 -378.31012 0 28600 -378.31025 -378.31025 -2.2756631 -0.56001539 0.054083916 -6.3210577 -378.31025 0 28700 -378.31027 -378.31027 0.47598733 1.6878141 -0.10186532 -0.15798676 -378.31027 0 28800 -378.31027 -378.31027 -0.18385872 0.39997757 -0.38801614 -0.56353759 -378.31027 0 28900 -378.31027 -378.31027 0.013469122 -0.055312493 0.060636873 0.035082984 -378.31027 0 28974 -378.31027 -378.31027 0.0043900953 0.0074487958 0.0062838503 -0.00056236029 -378.31027 0 Loop time of 0.762512 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.29217816 -378.310274936 -378.310274936 Force two-norm initial, final = 1.45853 1.31948e-05 Force max component initial, final = 1.1261 9.4852e-06 Final line search alpha, max atom move = 1 9.4852e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69398 | 0.69398 | 0.69398 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 1.94 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.11 Other | | 0.05282 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18200 ave 18200 max 18200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18200 Ave neighs/atom = 156.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28974 -378.15073 -378.15073 451.12109 720.02292 -4.7644249 638.10477 -378.15073 0 29000 -378.16138 -378.16138 -344.43961 -263.78103 -587.96648 -181.57132 -378.16138 0 29100 -378.1738 -378.1738 21.746128 67.791152 -18.2402 15.687432 -378.1738 0 29200 -378.17675 -378.17675 -16.213421 -21.892126 -8.9299495 -17.818189 -378.17675 0 29300 -378.1768 -378.1768 -0.31982016 0.84242509 -0.18763532 -1.6142502 -378.1768 0 29400 -378.17681 -378.17681 0.084025859 -0.39933612 0.2251862 0.4262275 -378.17681 0 29500 -378.17681 -378.17681 0.030324731 -0.11242271 0.046204881 0.15719203 -378.17681 0 29600 -378.17681 -378.17681 0.017269661 0.037224475 -0.023955679 0.038540185 -378.17681 0 29700 -378.17681 -378.17681 0.0012453127 0.0080898763 -0.0038783962 -0.0004755421 -378.17681 0 29721 -378.17681 -378.17681 -0.0058353052 -0.0048477923 -0.0073324475 -0.0053256758 -378.17681 0 Loop time of 0.914452 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.150728909 -378.17680556 -378.17680556 Force two-norm initial, final = 1.26653 1.36355e-05 Force max component initial, final = 0.914458 9.33673e-06 Final line search alpha, max atom move = 1 9.33673e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81163 | 0.81163 | 0.81163 | 0.0 | 88.76 Neigh | 0.020515 | 0.020515 | 0.020515 | 0.0 | 2.24 Comm | 0.018032 | 0.018032 | 0.018032 | 0.0 | 1.97 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.10 Other | | 0.06317 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17880 ave 17880 max 17880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17880 Ave neighs/atom = 154.138 Neighbor list builds = 37 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29721 -378.03977 -378.03977 378.36639 542.59526 -2.6664715 595.17038 -378.03977 0 29800 -378.05124 -378.05124 9.5818231 15.37191 24.443012 -11.069452 -378.05124 0 29900 -378.0523 -378.0523 0.044635471 0.55602934 -0.56519534 0.14307241 -378.0523 0 30000 -378.0523 -378.0523 -0.24375224 -0.17533481 -0.82982448 0.27390257 -378.0523 0 30100 -378.0523 -378.0523 -0.061917011 -0.14419365 -0.046741233 0.0051838526 -378.0523 0 30200 -378.0523 -378.0523 -0.0028462778 -0.004043986 -0.0041334041 -0.00036144319 -378.0523 0 30292 -378.0523 -378.0523 -8.5863774e-05 -3.3181903e-05 -1.3782595e-05 -0.00021062682 -378.0523 0 Loop time of 0.668707 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.039765068 -378.052299658 -378.052299658 Force two-norm initial, final = 1.06966 2.75655e-07 Force max component initial, final = 0.757936 2.67929e-07 Final line search alpha, max atom move = 1 2.67929e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60948 | 0.60948 | 0.60948 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0125 | 0.0125 | 0.0125 | 0.0 | 1.87 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.10 Other | | 0.04595 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18088 ave 18088 max 18088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18088 Ave neighs/atom = 155.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30292 -377.92074 -377.92074 344.83411 455.65337 -2.0312758 580.88025 -377.92074 0 30300 -377.92593 -377.92593 138.04763 79.56105 327.63376 6.9480839 -377.92593 0 30400 -377.93027 -377.93027 -1.77365 -1.6194778 -4.2241478 0.52267543 -377.93027 0 30500 -377.93042 -377.93042 2.3383958 3.603863 3.2437539 0.16757054 -377.93042 0 30600 -377.93042 -377.93042 0.32480164 0.66274391 0.15350637 0.15815466 -377.93042 0 30700 -377.93042 -377.93042 -0.0030060915 -0.0023600391 -0.0042331293 -0.002425106 -377.93042 0 30800 -377.93042 -377.93042 -3.0209647e-05 -3.6899628e-05 6.2418684e-06 -5.9971181e-05 -377.93042 0 30900 -377.93042 -377.93042 -5.2247058e-07 -1.0004307e-06 -4.9481617e-07 -7.2164873e-08 -377.93042 0 31000 -377.93042 -377.93042 -1.1024401e-09 -2.3184581e-09 2.7272818e-09 -3.7161441e-09 -377.93042 0 31078 -377.93042 -377.93042 1.7708462e-09 3.5506976e-09 3.6456617e-09 -1.8838206e-09 -377.93042 0 Loop time of 0.93998 on 1 procs for 786 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 = -377.920735039 -377.930421324 -377.930421324 Force two-norm initial, final = 0.988494 7.68089e-12 Force max component initial, final = 0.74071 4.65258e-12 Final line search alpha, max atom move = 1 4.65258e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85709 | 0.85709 | 0.85709 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017637 | 0.017637 | 0.017637 | 0.0 | 1.88 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.11 Other | | 0.06411 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18028 ave 18028 max 18028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18028 Ave neighs/atom = 155.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31078 -377.80053 -377.80053 320.97275 385.73936 -3.6720587 580.85094 -377.80053 0 31100 -377.80841 -377.80841 -20.193011 304.0075 -341.25305 -23.333481 -377.80841 0 31200 -377.81185 -377.81185 -30.27078 21.460589 -57.66369 -54.60924 -377.81185 0 31300 -377.81217 -377.81217 0.41522376 1.1840005 -0.77784017 0.83951098 -377.81217 0 31400 -377.81218 -377.81218 -0.36007737 0.16675438 -0.16190841 -1.0850781 -377.81218 0 31500 -377.81218 -377.81218 0.0015604718 0.0011623905 0.0022400488 0.0012789761 -377.81218 0 31600 -377.81218 -377.81218 1.1989272e-06 -8.286564e-06 1.8732806e-05 -6.8494602e-06 -377.81218 0 31700 -377.81218 -377.81218 1.9426229e-08 -1.2434358e-07 3.3442427e-08 1.4917984e-07 -377.81218 0 31758 -377.81218 -377.81218 -1.7283989e-08 -2.1477013e-08 -1.2794105e-08 -1.7580849e-08 -377.81218 0 Loop time of 0.809375 on 1 procs for 680 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 = -377.800526467 -377.812178152 -377.812178152 Force two-norm initial, final = 0.940513 3.97847e-11 Force max component initial, final = 0.741334 2.74793e-11 Final line search alpha, max atom move = 1 2.74793e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73577 | 0.73577 | 0.73577 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01554 | 0.01554 | 0.01554 | 0.0 | 1.92 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.11 Other | | 0.05699 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2688 ave 2688 max 2688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18020 ave 18020 max 18020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18020 Ave neighs/atom = 155.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31758 -377.69061 -377.69061 298.38888 304.51266 14.64891 576.00508 -377.69061 0 31800 -377.70477 -377.70477 26.952177 -92.777099 16.122534 157.5111 -377.70477 0 31900 -377.70964 -377.70964 -23.900868 -10.099541 -19.224413 -42.378648 -377.70964 0 32000 -377.71009 -377.71009 3.9737211 5.7125518 3.4315103 2.7771012 -377.71009 0 32100 -377.71015 -377.71015 7.2867856 2.4713465 12.851291 6.5377189 -377.71015 0 32200 -377.71015 -377.71015 -0.19293418 -0.16976843 -0.063897797 -0.3451363 -377.71015 0 32223 -377.71015 -377.71015 -0.030345599 -0.023650292 -0.06138976 -0.0059967454 -377.71015 0 Loop time of 0.547621 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.690610866 -377.710150874 -377.710150874 Force two-norm initial, final = 0.884728 8.83945e-05 Force max component initial, final = 0.735972 7.85831e-05 Final line search alpha, max atom move = 1 7.85831e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49793 | 0.49793 | 0.49793 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010577 | 0.010577 | 0.010577 | 0.0 | 1.93 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.13 Other | | 0.03832 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2703 ave 2703 max 2703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18000 ave 18000 max 18000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18000 Ave neighs/atom = 155.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32223 -377.60515 -377.60515 244.62032 236.89138 20.459585 476.51001 -377.60515 0 32300 -377.61154 -377.61154 12.7586 0.18623801 17.48054 20.609024 -377.61154 0 32400 -377.61199 -377.61199 4.3629819 0.68083967 7.978671 4.429435 -377.61199 0 32500 -377.61199 -377.61199 -0.54786912 -0.83574021 -0.90329334 0.095426185 -377.61199 0 32600 -377.61199 -377.61199 0.019124186 0.011700595 0.024628303 0.021043661 -377.61199 0 32700 -377.61199 -377.61199 -3.8279417e-06 -2.4812739e-05 1.1124381e-05 2.2045326e-06 -377.61199 0 32800 -377.61199 -377.61199 -6.3626676e-07 -8.7616932e-07 -9.9549366e-07 -3.7137301e-08 -377.61199 0 32829 -377.61199 -377.61199 1.2336438e-07 4.1959698e-07 -6.9716973e-08 2.0213133e-08 -377.61199 0 Loop time of 0.730945 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.605154133 -377.611992228 -377.611992228 Force two-norm initial, final = 0.736754 5.56475e-10 Force max component initial, final = 0.609935 5.37692e-10 Final line search alpha, max atom move = 1 5.37692e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66592 | 0.66592 | 0.66592 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013884 | 0.013884 | 0.013884 | 0.0 | 1.90 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.10 Other | | 0.05029 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17992 ave 17992 max 17992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17992 Ave neighs/atom = 155.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32829 -377.50665 -377.50665 238.26626 230.61488 19.492343 464.69156 -377.50665 0 32900 -377.51297 -377.51297 80.080248 194.8914 49.903577 -4.5542341 -377.51297 0 33000 -377.51331 -377.51331 -9.5302237 -19.243785 -14.061889 4.7150027 -377.51331 0 33100 -377.51333 -377.51333 -0.35758007 -0.79557938 0.96480453 -1.2419654 -377.51333 0 33200 -377.51333 -377.51333 -3.9330993 -5.316627 -2.3886386 -4.0940324 -377.51333 0 33300 -377.51333 -377.51333 -0.0048502463 -0.026201131 -0.0094776372 0.02112803 -377.51333 0 33400 -377.51333 -377.51333 -0.0052901809 -0.0085891023 -0.0069483351 -0.00033310544 -377.51333 0 33500 -377.51333 -377.51333 -0.00079686946 -0.00054061171 -0.0010962006 -0.00075379607 -377.51333 0 33600 -377.51333 -377.51333 8.1070713e-07 8.4807028e-07 2.8942034e-07 1.2946308e-06 -377.51333 0 33631 -377.51333 -377.51333 -2.4181754e-08 -2.7461502e-09 -2.1492308e-08 -4.8306803e-08 -377.51333 0 Loop time of 0.935109 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.506646356 -377.513334969 -377.513334969 Force two-norm initial, final = 0.72251 6.86089e-11 Force max component initial, final = 0.595194 6.18505e-11 Final line search alpha, max atom move = 1 6.18505e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8516 | 0.8516 | 0.8516 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017749 | 0.017749 | 0.017749 | 0.0 | 1.90 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.11 Other | | 0.06459 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17984 ave 17984 max 17984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17984 Ave neighs/atom = 155.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33631 -377.40743 -377.40743 208.76801 167.2946 15.341505 443.66792 -377.40743 0 33700 -377.41353 -377.41353 -16.80656 -24.525044 -16.85583 -9.0388052 -377.41353 0 33800 -377.41401 -377.41401 0.49916123 3.7786468 -0.85649329 -1.4246698 -377.41401 0 33900 -377.41401 -377.41401 -0.33282632 -0.02274016 -0.37873053 -0.59700827 -377.41401 0 34000 -377.41401 -377.41401 -0.091287246 -0.043492701 -0.18993834 -0.040430702 -377.41401 0 34100 -377.41401 -377.41401 0.041672144 0.068799119 0.019211646 0.037005668 -377.41401 0 34200 -377.41401 -377.41401 0.0027473973 0.003048469 0.0029633173 0.0022304055 -377.41401 0 34300 -377.41401 -377.41401 8.9829666e-05 8.3401001e-05 0.00016014426 2.5943734e-05 -377.41401 0 34400 -377.41401 -377.41401 8.7129447e-09 8.9576958e-09 3.4815515e-08 -1.7634377e-08 -377.41401 0 34417 -377.41401 -377.41401 -1.5189453e-08 -2.7150429e-08 6.685888e-09 -2.5103817e-08 -377.41401 0 Loop time of 0.913399 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.407428273 -377.414010384 -377.414010384 Force two-norm initial, final = 0.671043 8.81575e-11 Force max component initial, final = 0.568648 3.484e-11 Final line search alpha, max atom move = 1 3.484e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83208 | 0.83208 | 0.83208 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017407 | 0.017407 | 0.017407 | 0.0 | 1.91 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.11 Other | | 0.0627 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17968 ave 17968 max 17968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17968 Ave neighs/atom = 154.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34417 -377.30745 -377.30745 202.53753 160.3384 8.8674382 438.40676 -377.30745 0 34500 -377.31342 -377.31342 -1.1504847 -46.50184 25.321355 17.729031 -377.31342 0 34600 -377.31372 -377.31372 4.3778132 -6.1896846 2.8983009 16.424823 -377.31372 0 34700 -377.31373 -377.31373 0.065064879 0.1546103 -0.19381539 0.23439972 -377.31373 0 34800 -377.31373 -377.31373 0.0023625388 -0.004793231 -0.01570469 0.027585537 -377.31373 0 34885 -377.31373 -377.31373 -1.9131874e-05 -9.676537e-05 0.00012299867 -8.362892e-05 -377.31373 0 Loop time of 0.54419 on 1 procs for 468 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 = -377.307452596 -377.313730652 -377.313730652 Force two-norm initial, final = 0.663948 2.37715e-07 Force max component initial, final = 0.562263 1.57819e-07 Final line search alpha, max atom move = 1 1.57819e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49515 | 0.49515 | 0.49515 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010477 | 0.010477 | 0.010477 | 0.0 | 1.93 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.12 Other | | 0.03785 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17944 ave 17944 max 17944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17944 Ave neighs/atom = 154.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34885 -377.20647 -377.20647 182.51183 141.55953 -25.555486 431.53143 -377.20647 0 34900 -377.21126 -377.21126 102.15554 162.26202 -28.44205 172.64667 -377.21126 0 35000 -377.21255 -377.21255 35.654057 24.000352 22.389503 60.572317 -377.21255 0 35100 -377.21264 -377.21264 3.2865108 13.124202 -3.8486824 0.58401332 -377.21264 0 35200 -377.21265 -377.21265 0.13187611 -0.52613009 0.69383408 0.22792433 -377.21265 0 35300 -377.21265 -377.21265 -0.00057889672 -0.011597437 0.016989166 -0.0071284188 -377.21265 0 35400 -377.21265 -377.21265 0.0003170456 0.00022736489 0.00041713489 0.00030663703 -377.21265 0 35500 -377.21265 -377.21265 1.2289177e-07 -1.247295e-06 1.3722463e-07 1.4787457e-06 -377.21265 0 35600 -377.21265 -377.21265 1.4575479e-07 1.6157706e-07 1.4022653e-07 1.3546079e-07 -377.21265 0 35700 -377.21265 -377.21265 1.0881589e-09 6.8719285e-10 1.6698898e-09 9.0739418e-10 -377.21265 0 35800 -377.21265 -377.21265 1.7831987e-09 3.1653738e-10 4.8744119e-10 4.5456177e-09 -377.21265 0 35803 -377.21265 -377.21265 5.7652835e-10 5.923808e-10 2.0286883e-09 -8.9148408e-10 -377.21265 0 Loop time of 1.07018 on 1 procs for 918 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 = -377.206472864 -377.212646071 -377.212646071 Force two-norm initial, final = 0.652616 3.31756e-12 Force max component initial, final = 0.553778 2.60451e-12 Final line search alpha, max atom move = 1 2.60451e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97424 | 0.97424 | 0.97424 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020558 | 0.020558 | 0.020558 | 0.0 | 1.92 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.11 Other | | 0.07405 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35803 -377.10561 -377.10561 148.08761 111.44562 -88.299225 421.11644 -377.10561 0 35900 -377.11168 -377.11168 8.0251996 -10.473213 -2.762963 37.311775 -377.11168 0 36000 -377.11175 -377.11175 8.5711347 5.088242 8.3854994 12.239663 -377.11175 0 36100 -377.11176 -377.11176 -0.046289233 -0.25268006 0.26185989 -0.14804753 -377.11176 0 36200 -377.11176 -377.11176 0.00016521849 -1.514727e-05 -0.00068474192 0.0011955446 -377.11176 0 36300 -377.11176 -377.11176 1.4019423e-07 1.4371949e-06 -1.211837e-06 1.9522482e-07 -377.11176 0 36400 -377.11176 -377.11176 7.9963342e-09 1.1274354e-08 7.3407703e-09 5.3738786e-09 -377.11176 0 36475 -377.11176 -377.11176 -1.5876359e-09 -6.637241e-10 -4.0393758e-09 -5.9807714e-11 -377.11176 0 Loop time of 0.808473 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.105606141 -377.111757642 -377.111757642 Force two-norm initial, final = 0.643869 6.17389e-12 Force max component initial, final = 0.540701 5.18865e-12 Final line search alpha, max atom move = 1 5.18865e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73758 | 0.73758 | 0.73758 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 1.86 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.10 Other | | 0.05493 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36475 -377.00545 -377.00545 150.1153 106.878 -83.213642 426.68153 -377.00545 0 36500 -377.01076 -377.01076 22.886989 8.64781 32.44225 27.570908 -377.01076 0 36600 -377.0115 -377.0115 -2.1006086 -3.0105124 -0.39897427 -2.8923392 -377.0115 0 36700 -377.01154 -377.01154 0.12928039 0.12209709 0.25874449 0.0069995795 -377.01154 0 36800 -377.01154 -377.01154 0.36165138 0.39290169 0.34873122 0.34332123 -377.01154 0 36869 -377.01154 -377.01154 -0.00065513975 0.005453026 0.0023147661 -0.0097332113 -377.01154 0 Loop time of 0.467629 on 1 procs for 394 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 = -377.005445609 -377.011544128 -377.011544128 Force two-norm initial, final = 0.649512 1.62031e-05 Force max component initial, final = 0.548104 1.24989e-05 Final line search alpha, max atom move = 1 1.24989e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42574 | 0.42574 | 0.42574 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088227 | 0.0088227 | 0.0088227 | 0.0 | 1.89 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.10 Other | | 0.0325 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17908 ave 17908 max 17908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17908 Ave neighs/atom = 154.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36869 -376.90675 -376.90675 157.20326 103.00005 -74.651309 443.26104 -376.90675 0 36900 -376.91229 -376.91229 -17.352258 -9.6181551 -19.942433 -22.496185 -376.91229 0 37000 -376.91281 -376.91281 -6.3197835 -12.782075 -9.5566705 3.3793951 -376.91281 0 37100 -376.91285 -376.91285 -2.1163913 -1.8201195 -1.1142795 -3.414775 -376.91285 0 37200 -376.91286 -376.91286 -0.08372899 -0.14182476 0.25569097 -0.36505318 -376.91286 0 37300 -376.91286 -376.91286 7.9987558e-05 0.00086205567 -0.00032467679 -0.00029741621 -376.91286 0 37400 -376.91286 -376.91286 3.6657972e-07 -1.9036286e-06 -7.3609522e-07 3.739463e-06 -376.91286 0 37442 -376.91286 -376.91286 5.5222556e-09 1.6343532e-08 -3.8952804e-08 3.9176039e-08 -376.91286 0 Loop time of 0.67373 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 = -376.90674894 -376.9128554 -376.9128554 Force two-norm initial, final = 0.667546 1.19294e-10 Force max component initial, final = 0.569663 5.03333e-11 Final line search alpha, max atom move = 1 5.03333e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61279 | 0.61279 | 0.61279 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013061 | 0.013061 | 0.013061 | 0.0 | 1.94 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.11 Other | | 0.04704 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17908 ave 17908 max 17908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17908 Ave neighs/atom = 154.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37442 -376.81048 -376.81048 172.93647 105.37916 -61.079854 474.5101 -376.81048 0 37500 -376.81627 -376.81627 31.958431 -12.838414 55.322126 53.39158 -376.81627 0 37600 -376.81665 -376.81665 1.5011865 1.3677567 8.024798 -4.8889952 -376.81665 0 37700 -376.81667 -376.81667 -0.66453394 0.50210191 -3.0058232 0.51011949 -376.81667 0 37800 -376.81667 -376.81667 -0.0021983441 -0.003191872 -0.0019101446 -0.0014930156 -376.81667 0 37900 -376.81667 -376.81667 -2.0896006e-05 -3.749724e-05 -2.2044533e-05 -3.1462456e-06 -376.81667 0 38000 -376.81667 -376.81667 -9.6977494e-09 -4.6195706e-09 -6.6344346e-09 -1.7839243e-08 -376.81667 0 38060 -376.81667 -376.81667 1.5910774e-08 1.2929385e-08 2.5936481e-08 8.8664546e-09 -376.81667 0 Loop time of 0.71557 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.81047504 -376.816672633 -376.816672633 Force two-norm initial, final = 0.703425 3.91405e-11 Force max component initial, final = 0.610093 3.336e-11 Final line search alpha, max atom move = 1 3.336e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65155 | 0.65155 | 0.65155 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013668 | 0.013668 | 0.013668 | 0.0 | 1.91 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.11 Other | | 0.04943 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17920 ave 17920 max 17920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17920 Ave neighs/atom = 154.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38060 -376.71808 -376.71808 155.74303 80.92794 -53.106222 439.40737 -376.71808 0 38100 -376.7242 -376.7242 2.1015661 2.1741137 -4.3136051 8.4441897 -376.7242 0 38200 -376.72459 -376.72459 -0.83125594 -2.9854518 3.5131814 -3.0214974 -376.72459 0 38300 -376.72462 -376.72462 -2.1936174 -10.763206 4.7955168 -0.61316283 -376.72462 0 38400 -376.72462 -376.72462 0.018267081 0.39363363 -0.18422308 -0.1546093 -376.72462 0 38500 -376.72462 -376.72462 0.0031942252 -0.047593465 0.044829127 0.012347013 -376.72462 0 38600 -376.72462 -376.72462 -0.0001989337 0.00021056132 -0.00056714279 -0.00024021963 -376.72462 0 38700 -376.72462 -376.72462 1.0016831e-05 1.0261049e-05 1.1723861e-05 8.0655816e-06 -376.72462 0 38800 -376.72462 -376.72462 5.7639572e-10 5.5990829e-08 -2.619951e-08 -2.8062132e-08 -376.72462 0 38827 -376.72462 -376.72462 -2.3890067e-09 3.4729439e-09 -6.7072313e-09 -3.9327326e-09 -376.72462 0 Loop time of 0.903656 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.718076357 -376.724624162 -376.724624162 Force two-norm initial, final = 0.661708 1.77008e-11 Force max component initial, final = 0.565219 8.62999e-12 Final line search alpha, max atom move = 1 8.62999e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82273 | 0.82273 | 0.82273 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017394 | 0.017394 | 0.017394 | 0.0 | 1.92 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.11 Other | | 0.0624 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17928 ave 17928 max 17928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17928 Ave neighs/atom = 154.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38827 -376.63168 -376.63168 168.21259 93.16271 -40.960298 452.43536 -376.63168 0 38900 -376.63811 -376.63811 -27.266657 -29.608338 -10.152172 -42.039461 -376.63811 0 39000 -376.63836 -376.63836 -2.6653392 -0.77968584 -5.4554002 -1.7609317 -376.63836 0 39100 -376.63837 -376.63837 -0.51464213 -0.5554025 -0.61810954 -0.37041436 -376.63837 0 39200 -376.63837 -376.63837 0.0016366984 0.01499878 -0.015702196 0.005613511 -376.63837 0 39205 -376.63837 -376.63837 0.0022222577 0.0031874433 0.002337515 0.0011418148 -376.63837 0 Loop time of 0.453534 on 1 procs for 378 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.63168061 -376.638372102 -376.638372102 Force two-norm initial, final = 0.678626 6.6304e-06 Force max component initial, final = 0.582217 4.10527e-06 Final line search alpha, max atom move = 1 4.10527e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41104 | 0.41104 | 0.41104 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087471 | 0.0087471 | 0.0087471 | 0.0 | 1.93 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.11 Other | | 0.03316 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39205 -376.55239 -376.55239 181.80133 108.63233 -27.896226 464.6679 -376.55239 0 39300 -376.55916 -376.55916 8.8366357 -27.254977 1.5185565 52.246328 -376.55916 0 39400 -376.55929 -376.55929 -5.3948069 -7.7506015 -2.7000931 -5.733726 -376.55929 0 39500 -376.55929 -376.55929 -0.57102272 -1.4483912 -0.31680667 0.052129694 -376.55929 0 39600 -376.55929 -376.55929 -0.2631642 -0.20048517 -0.26914404 -0.31986339 -376.55929 0 39700 -376.55929 -376.55929 -0.010001865 0.033814761 -0.1272999 0.063479547 -376.55929 0 39800 -376.55929 -376.55929 0.035704801 0.056237821 -0.0054549936 0.056331577 -376.55929 0 39900 -376.55929 -376.55929 -0.0016038557 -0.0061380433 0.0071809712 -0.0058544949 -376.55929 0 40000 -376.55929 -376.55929 9.658201e-05 8.0518146e-05 0.00011242898 9.6798902e-05 -376.55929 0 40100 -376.55929 -376.55929 7.3526891e-09 1.0339995e-08 1.7563362e-08 -5.8452896e-09 -376.55929 0 40191 -376.55929 -376.55929 3.4147241e-09 4.6132267e-09 3.8970609e-09 1.7338848e-09 -376.55929 0 Loop time of 1.16115 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.552389335 -376.559293653 -376.559293653 Force two-norm initial, final = 0.695203 1.02647e-11 Force max component initial, final = 0.598238 5.94487e-12 Final line search alpha, max atom move = 1 5.94487e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023045 | 0.023045 | 0.023045 | 0.0 | 1.98 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.11 Other | | 0.08188 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17912 Ave neighs/atom = 154.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40191 -376.48144 -376.48144 150.57993 84.297767 -46.445273 413.88731 -376.48144 0 40200 -376.48575 -376.48575 220.45646 386.54176 133.1277 141.69991 -376.48575 0 40300 -376.48715 -376.48715 -9.5201734 -14.903208 3.9382061 -17.595518 -376.48715 0 40400 -376.4873 -376.4873 2.343863 4.1230115 2.4786831 0.42989445 -376.4873 0 40500 -376.4873 -376.4873 -0.011737374 -0.10407351 0.17219226 -0.10333087 -376.4873 0 40600 -376.4873 -376.4873 7.2050559e-06 -3.8643725e-05 2.9216339e-05 3.1042554e-05 -376.4873 0 40700 -376.4873 -376.4873 -4.1923221e-08 -6.2319111e-08 -2.2928564e-08 -4.0521987e-08 -376.4873 0 40800 -376.4873 -376.4873 -1.4617008e-08 -1.3974614e-08 -1.7343173e-08 -1.2533236e-08 -376.4873 0 40808 -376.4873 -376.4873 7.7193004e-10 1.3240717e-09 4.3456199e-09 -3.3539014e-09 -376.4873 0 Loop time of 0.714739 on 1 procs for 617 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 = -376.481436443 -376.487298084 -376.487298084 Force two-norm initial, final = 0.632831 7.91948e-12 Force max component initial, final = 0.533159 5.59922e-12 Final line search alpha, max atom move = 1 5.59922e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64799 | 0.64799 | 0.64799 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013951 | 0.013951 | 0.013951 | 0.0 | 1.95 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.11 Other | | 0.0519 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17920 ave 17920 max 17920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17920 Ave neighs/atom = 154.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40808 -376.41549 -376.41549 161.01168 105.87986 -38.207631 415.36283 -376.41549 0 40900 -376.42098 -376.42098 2.0586787 8.0314548 -8.2281084 6.3726895 -376.42098 0 41000 -376.42109 -376.42109 0.51436461 2.0984931 1.1521693 -1.7075686 -376.42109 0 41100 -376.42109 -376.42109 -0.31491211 -0.2293691 -1.0828203 0.36745305 -376.42109 0 41200 -376.42109 -376.42109 0.02191444 -0.003233278 -0.09911437 0.16809097 -376.42109 0 41300 -376.42109 -376.42109 0.00019305454 -0.00048213515 0.0015633129 -0.00050201412 -376.42109 0 41400 -376.42109 -376.42109 -1.1145328e-05 9.3811701e-07 -2.8170046e-05 -6.204054e-06 -376.42109 0 41500 -376.42109 -376.42109 3.6245911e-07 3.4914614e-07 4.0366071e-07 3.3457047e-07 -376.42109 0 41600 -376.42109 -376.42109 -1.916139e-08 -1.4503689e-08 7.5075247e-09 -5.0488007e-08 -376.42109 0 41619 -376.42109 -376.42109 2.3973723e-08 4.0727999e-08 1.3398135e-08 1.7795034e-08 -376.42109 0 Loop time of 0.966489 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.415491065 -376.421090499 -376.421090499 Force two-norm initial, final = 0.63696 6.46568e-11 Force max component initial, final = 0.535269 5.25272e-11 Final line search alpha, max atom move = 1 5.25272e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87366 | 0.87366 | 0.87366 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018637 | 0.018637 | 0.018637 | 0.0 | 1.93 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.11 Other | | 0.07301 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17920 ave 17920 max 17920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17920 Ave neighs/atom = 154.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41619 -376.35516 -376.35516 178.00668 134.7359 -24.71691 424.00105 -376.35516 0 41700 -376.36046 -376.36046 25.292997 50.322121 25.101418 0.4554511 -376.36046 0 41800 -376.36071 -376.36071 -6.5534558 -5.0143655 -6.0018125 -8.6441895 -376.36071 0 41900 -376.36072 -376.36072 -0.81624263 0.25293875 -1.1365884 -1.5650782 -376.36072 0 42000 -376.36072 -376.36072 0.071761149 0.1212794 0.074285714 0.01971833 -376.36072 0 42100 -376.36072 -376.36072 -0.0061364229 -0.0053265438 -0.0059592806 -0.0071234442 -376.36072 0 42200 -376.36072 -376.36072 7.2883454e-05 7.4536321e-05 5.8936789e-05 8.5177252e-05 -376.36072 0 42300 -376.36072 -376.36072 -8.4171019e-06 -1.8160331e-05 3.086241e-07 -7.3995993e-06 -376.36072 0 42400 -376.36072 -376.36072 4.798759e-09 3.8818795e-07 -2.6093339e-07 -1.1285828e-07 -376.36072 0 42482 -376.36072 -376.36072 2.3207872e-08 1.9548344e-08 2.3912574e-08 2.6162698e-08 -376.36072 0 Loop time of 1.03288 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.355158645 -376.360720478 -376.360720478 Force two-norm initial, final = 0.651983 5.24311e-11 Force max component initial, final = 0.546666 3.37264e-11 Final line search alpha, max atom move = 1 3.37264e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93569 | 0.93569 | 0.93569 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019872 | 0.019872 | 0.019872 | 0.0 | 1.92 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.10 Other | | 0.07613 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17912 Ave neighs/atom = 154.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42482 -376.30072 -376.30072 153.37176 127.77672 -43.853891 376.19245 -376.30072 0 42500 -376.30459 -376.30459 -96.791691 -135.24139 -88.861068 -66.272616 -376.30459 0 42600 -376.30531 -376.30531 13.371515 17.996859 8.2842283 13.833456 -376.30531 0 42700 -376.30538 -376.30538 -0.32368409 -0.42503052 -0.85622021 0.31019848 -376.30538 0 42800 -376.30538 -376.30538 0.36555984 0.40674771 0.35220446 0.33772736 -376.30538 0 42900 -376.30538 -376.30538 -0.018646618 -0.011860731 -0.034612489 -0.0094666332 -376.30538 0 43000 -376.30538 -376.30538 -0.00010751759 -6.6792873e-05 -0.00019842962 -5.7330275e-05 -376.30538 0 43011 -376.30538 -376.30538 2.556615e-06 -2.9091753e-05 -4.0761464e-06 4.0837744e-05 -376.30538 0 Loop time of 0.631646 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.30071528 -376.305375688 -376.305375688 Force two-norm initial, final = 0.594809 9.22652e-08 Force max component initial, final = 0.485333 5.26778e-08 Final line search alpha, max atom move = 1 5.26778e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57399 | 0.57399 | 0.57399 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012447 | 0.012447 | 0.012447 | 0.0 | 1.97 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.10 Other | | 0.04442 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43011 -376.24978 -376.24978 118.87816 51.211446 -46.683856 352.10688 -376.24978 0 43100 -376.25412 -376.25412 14.988273 18.880621 12.711306 13.372892 -376.25412 0 43200 -376.25423 -376.25423 9.3427846 -5.2003226 21.185963 12.042713 -376.25423 0 43300 -376.25424 -376.25424 -0.83963186 -1.2661025 -1.1822849 -0.070508219 -376.25424 0 43400 -376.25424 -376.25424 -0.41900149 -0.15627202 -0.4479634 -0.65276906 -376.25424 0 43500 -376.25424 -376.25424 0.0047911682 0.0039838964 0.0075298152 0.0028597929 -376.25424 0 43600 -376.25424 -376.25424 -9.3608418e-07 2.6041247e-07 -1.0364919e-07 -2.9650158e-06 -376.25424 0 43635 -376.25424 -376.25424 -3.1082096e-09 -2.2283123e-08 4.3752174e-08 -3.079368e-08 -376.25424 0 Loop time of 0.743293 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.249776941 -376.254244855 -376.254244855 Force two-norm initial, final = 0.549722 3.24329e-10 Force max component initial, final = 0.45451 6.40926e-11 Final line search alpha, max atom move = 1 6.40926e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66978 | 0.66978 | 0.66978 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018907 | 0.018907 | 0.018907 | 0.0 | 2.54 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.10 Other | | 0.05371 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 154.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43635 -376.20341 -376.20341 91.181867 -8.688487 -47.715927 329.95002 -376.20341 0 43700 -376.20764 -376.20764 -6.7743916 -20.711136 8.5836814 -8.1957201 -376.20764 0 43800 -376.20785 -376.20785 -5.1966612 -7.0437115 -6.0205785 -2.5256937 -376.20785 0 43900 -376.20785 -376.20785 0.0054014116 0.04503249 0.24605011 -0.27487836 -376.20785 0 44000 -376.20785 -376.20785 -0.00013102255 -0.00025343455 0.00083961917 -0.00097925228 -376.20785 0 44052 -376.20785 -376.20785 -8.9019223e-06 -2.3522964e-05 -7.3703544e-06 4.1875513e-06 -376.20785 0 Loop time of 0.484609 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.203412053 -376.207852206 -376.207852206 Force two-norm initial, final = 0.520185 4.12066e-08 Force max component initial, final = 0.426077 3.0394e-08 Final line search alpha, max atom move = 1 3.0394e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44072 | 0.44072 | 0.44072 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093324 | 0.0093324 | 0.0093324 | 0.0 | 1.93 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.11 Other | | 0.03395 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17940 ave 17940 max 17940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17940 Ave neighs/atom = 154.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44052 -376.16194 -376.16194 100.45225 22.834324 -48.642389 327.16481 -376.16194 0 44100 -376.16594 -376.16594 26.622912 21.070069 31.086434 27.712233 -376.16594 0 44200 -376.16615 -376.16615 5.0797688 0.05001114 1.7044417 13.484853 -376.16615 0 44300 -376.16618 -376.16618 -1.257496 1.6203708 -2.8276061 -2.5652528 -376.16618 0 44372 -376.16618 -376.16618 -0.011295072 -0.0034305272 -0.0062846069 -0.024170082 -376.16618 0 Loop time of 0.369534 on 1 procs for 320 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 = -376.161940286 -376.166184598 -376.166184598 Force two-norm initial, final = 0.516357 5.57453e-05 Force max component initial, final = 0.422603 3.12191e-05 Final line search alpha, max atom move = 1 3.12191e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33576 | 0.33576 | 0.33576 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007087 | 0.007087 | 0.007087 | 0.0 | 1.92 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.10 Other | | 0.02624 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44372 -376.12477 -376.12477 120.23867 76.483854 -46.288771 330.52093 -376.12477 0 44400 -376.1285 -376.1285 15.450601 26.593289 60.522023 -40.76351 -376.1285 0 44500 -376.12884 -376.12884 1.6206425 -2.4318426 7.0588059 0.23496415 -376.12884 0 44600 -376.12888 -376.12888 -0.20992993 -0.23909702 0.1596067 -0.55029947 -376.12888 0 44700 -376.12888 -376.12888 0.0045485637 0.017109657 0.039737087 -0.043201053 -376.12888 0 44800 -376.12888 -376.12888 -0.0019806359 -0.0040086446 -0.00099824476 -0.00093501823 -376.12888 0 44878 -376.12888 -376.12888 -1.2773993e-05 -2.7385021e-05 -3.5322043e-06 -7.4047537e-06 -376.12888 0 Loop time of 0.602262 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.124768511 -376.128881409 -376.128881409 Force two-norm initial, final = 0.527146 3.84992e-08 Force max component initial, final = 0.427087 3.54039e-08 Final line search alpha, max atom move = 1 3.54039e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54834 | 0.54834 | 0.54834 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011504 | 0.011504 | 0.011504 | 0.0 | 1.91 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.11 Other | | 0.04164 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17912 Ave neighs/atom = 154.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44878 -376.09177 -376.09177 136.97321 126.34269 -45.096612 329.67355 -376.09177 0 44900 -376.09523 -376.09523 -27.048144 -39.167127 -28.122684 -13.85462 -376.09523 0 45000 -376.09575 -376.09575 -7.9789425 5.9861691 -13.848277 -16.07472 -376.09575 0 45100 -376.09582 -376.09582 -0.26014213 -0.31317812 0.52481199 -0.99206026 -376.09582 0 45200 -376.09582 -376.09582 -0.00050657818 0.014668261 -0.021740078 0.0055520822 -376.09582 0 45300 -376.09582 -376.09582 -8.7854237e-08 -1.8343248e-06 9.7478148e-07 5.959806e-07 -376.09582 0 45304 -376.09582 -376.09582 -1.9018402e-07 -5.1826965e-07 3.0564059e-06 -3.1086883e-06 -376.09582 0 Loop time of 0.502268 on 1 procs for 426 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 = -376.091774275 -376.095815954 -376.095815954 Force two-norm initial, final = 0.541093 5.9793e-09 Force max component initial, final = 0.426171 4.01902e-09 Final line search alpha, max atom move = 1 4.01902e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45669 | 0.45669 | 0.45669 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095029 | 0.0095029 | 0.0095029 | 0.0 | 1.89 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.11 Other | | 0.03544 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17900 ave 17900 max 17900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17900 Ave neighs/atom = 154.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45304 -376.06302 -376.06302 152.07943 173.70337 -44.36426 326.89919 -376.06302 0 45400 -376.06695 -376.06695 -4.9861788 -13.08455 0.39592064 -2.2699076 -376.06695 0 45500 -376.06703 -376.06703 1.970913 -6.9577317 22.90391 -10.033439 -376.06703 0 45600 -376.06706 -376.06706 0.22613243 0.31423319 0.21273838 0.15142572 -376.06706 0 45700 -376.06706 -376.06706 -9.3605535e-06 -1.9005255e-05 3.4209285e-06 -1.2497334e-05 -376.06706 0 45721 -376.06706 -376.06706 5.3677376e-07 1.0061608e-05 -5.1683521e-06 -3.2829343e-06 -376.06706 0 Loop time of 0.49935 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.063020461 -376.067055726 -376.067055726 Force two-norm initial, final = 0.559032 6.00672e-08 Force max component initial, final = 0.422789 1.30188e-08 Final line search alpha, max atom move = 1 1.30188e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45477 | 0.45477 | 0.45477 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094337 | 0.0094337 | 0.0094337 | 0.0 | 1.89 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.10 Other | | 0.03454 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17908 ave 17908 max 17908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17908 Ave neighs/atom = 154.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45721 -376.03872 -376.03872 166.57607 220.27376 -43.242044 322.69649 -376.03872 0 45800 -376.04261 -376.04261 33.386922 75.005006 59.083497 -33.927735 -376.04261 0 45900 -376.04281 -376.04281 -0.071142964 -0.085518892 0.78558014 -0.91349014 -376.04281 0 46000 -376.04281 -376.04281 -0.15231168 0.090539863 -0.15214727 -0.39532763 -376.04281 0 46100 -376.04281 -376.04281 0.0032612258 0.031815338 -0.061874768 0.039843108 -376.04281 0 46197 -376.04281 -376.04281 4.2727376e-05 0.0029472595 0.00022614631 -0.0030452237 -376.04281 0 Loop time of 0.552306 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.03871941 -376.04280789 -376.04280789 Force two-norm initial, final = 0.580873 5.54013e-06 Force max component initial, final = 0.417583 3.94137e-06 Final line search alpha, max atom move = 1 3.94137e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50264 | 0.50264 | 0.50264 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010554 | 0.010554 | 0.010554 | 0.0 | 1.91 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.11 Other | | 0.03844 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17908 ave 17908 max 17908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17908 Ave neighs/atom = 154.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46197 -376.01925 -376.01925 177.7466 257.91241 -40.088919 315.41631 -376.01925 0 46200 -376.01986 -376.01986 411.21659 308.01192 418.47691 507.16096 -376.01986 0 46300 -376.02353 -376.02353 -67.407816 -29.207539 -28.554564 -144.46135 -376.02353 0 46400 -376.02363 -376.02363 2.7849803 9.982846 -6.0681964 4.4402912 -376.02363 0 46500 -376.02365 -376.02365 -0.01339844 -0.024852689 0.03568044 -0.051023072 -376.02365 0 46600 -376.02365 -376.02365 0.0015515962 0.0012109129 0.0024447414 0.0009991344 -376.02365 0 46700 -376.02365 -376.02365 1.1554593e-07 -1.146954e-08 1.7104536e-07 1.8706197e-07 -376.02365 0 46761 -376.02365 -376.02365 -2.3892808e-09 -2.2719366e-10 5.7252224e-10 -7.513171e-09 -376.02365 0 Loop time of 0.662045 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.019246363 -376.023654489 -376.023654489 Force two-norm initial, final = 0.598811 1.52374e-11 Force max component initial, final = 0.408419 9.72932e-12 Final line search alpha, max atom move = 1 9.72932e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6016 | 0.6016 | 0.6016 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012884 | 0.012884 | 0.012884 | 0.0 | 1.95 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.11 Other | | 0.0467 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46761 -376.00616 -376.00616 196.97001 308.93998 -31.457695 313.42774 -376.00616 0 46800 -376.0101 -376.0101 9.3365975 32.209786 -20.239899 16.039905 -376.0101 0 46900 -376.01135 -376.01135 8.0428424 9.5768406 4.4974157 10.054271 -376.01135 0 47000 -376.01149 -376.01149 5.9027291 10.15377 1.5132173 6.0411999 -376.01149 0 47100 -376.0115 -376.0115 -1.2702358 -1.1966557 -0.88777183 -1.7262798 -376.0115 0 47200 -376.0115 -376.0115 -0.0030526802 0.0017685463 0.02542089 -0.036347476 -376.0115 0 47300 -376.0115 -376.0115 0.0028090191 0.0031358809 0.003224945 0.0020662313 -376.0115 0 47320 -376.0115 -376.0115 -0.014046409 -0.010352997 -0.016928717 -0.014857513 -376.0115 0 Loop time of 0.652577 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.006163008 -376.011500635 -376.011500635 Force two-norm initial, final = 0.6356 3.24572e-05 Force max component initial, final = 0.406157 2.19582e-05 Final line search alpha, max atom move = 1 2.19582e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59285 | 0.59285 | 0.59285 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012174 | 0.012174 | 0.012174 | 0.0 | 1.87 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.11 Other | | 0.04671 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47320 -376.00078 -376.00078 119.0878 155.57304 -44.367497 246.05787 -376.00078 0 47400 -376.00489 -376.00489 20.862417 47.919785 6.2480348 8.4194304 -376.00489 0 47500 -376.00513 -376.00513 -13.799571 -3.4706954 -32.809082 -5.1189346 -376.00513 0 47600 -376.00516 -376.00516 -0.66160864 0.51214738 -0.84976075 -1.6472125 -376.00516 0 47700 -376.00516 -376.00516 -0.051936088 -0.046960747 -0.060870603 -0.047976913 -376.00516 0 47800 -376.00516 -376.00516 -3.7670075e-05 -7.909274e-05 0.00048512963 -0.00051904712 -376.00516 0 47900 -376.00516 -376.00516 2.3832272e-05 1.9421105e-05 3.2090529e-05 1.9985182e-05 -376.00516 0 47908 -376.00516 -376.00516 -2.1596765e-05 -1.8919933e-05 -4.6872923e-07 -4.5401634e-05 -376.00516 0 Loop time of 0.69457 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.000778083 -376.005160534 -376.005160534 Force two-norm initial, final = 0.458486 6.78185e-08 Force max component initial, final = 0.319169 5.88821e-08 Final line search alpha, max atom move = 1 5.88821e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63118 | 0.63118 | 0.63118 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01335 | 0.01335 | 0.01335 | 0.0 | 1.92 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.10 Other | | 0.04923 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 154.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47908 -375.99908 -375.99908 131.36826 198.71616 -41.910539 237.29916 -375.99908 0 48000 -376.00289 -376.00289 22.272851 14.783752 14.193735 37.841067 -376.00289 0 48100 -376.00304 -376.00304 7.7650502 -1.8321683 14.00699 11.120328 -376.00304 0 48200 -376.00305 -376.00305 -1.1610243 -0.36779978 -2.5109995 -0.60427372 -376.00305 0 48300 -376.00305 -376.00305 -0.38391559 0.12266339 -0.35029243 -0.92411771 -376.00305 0 48400 -376.00305 -376.00305 -0.058381857 -0.043555284 -0.06442134 -0.067168948 -376.00305 0 48500 -376.00305 -376.00305 -0.0018585852 -0.003655754 -0.0014551122 -0.00046488933 -376.00305 0 48600 -376.00305 -376.00305 -3.7936146e-05 -7.1073367e-05 -0.00022079079 0.00017805572 -376.00305 0 Loop time of 0.827756 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.999080771 -376.003050645 -376.003050645 Force two-norm initial, final = 0.4761 6.49271e-07 Force max component initial, final = 0.308026 2.86773e-07 Final line search alpha, max atom move = 1 2.86773e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75113 | 0.75113 | 0.75113 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 1.96 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.10 Other | | 0.05946 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48600 -376.00143 -376.00143 147.5465 243.93308 -39.037042 237.74345 -376.00143 0 48700 -376.00532 -376.00532 -0.96915787 37.12836 -27.665945 -12.369888 -376.00532 0 48800 -376.0054 -376.0054 2.2038914 1.6705955 3.0742661 1.8668127 -376.0054 0 48900 -376.00541 -376.00541 -0.61402602 -1.7685462 1.1614674 -1.2349993 -376.00541 0 49000 -376.00541 -376.00541 0.0017405778 -0.00093537046 0.012182059 -0.0060249553 -376.00541 0 49099 -376.00541 -376.00541 -0.00061174261 0.00067509198 -0.0036157737 0.0011054539 -376.00541 0 Loop time of 0.590141 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.001432365 -376.00541288 -376.00541288 Force two-norm initial, final = 0.509266 5.01144e-06 Force max component initial, final = 0.316855 4.70006e-06 Final line search alpha, max atom move = 1 4.70006e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53579 | 0.53579 | 0.53579 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011419 | 0.011419 | 0.011419 | 0.0 | 1.93 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.11 Other | | 0.04221 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17908 ave 17908 max 17908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17908 Ave neighs/atom = 154.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49099 -376.0089 -376.0089 168.83239 295.59206 -33.426449 244.33155 -376.0089 0 49100 -376.00901 -376.00901 -164.32794 -55.515119 -291.27055 -146.19814 -376.00901 0 49200 -376.01308 -376.01308 -14.586167 -48.443185 16.946811 -12.262127 -376.01308 0 49300 -376.01322 -376.01322 -0.54971101 -1.2785615 0.24480184 -0.61537341 -376.01322 0 49400 -376.01322 -376.01322 0.0071211421 0.038132284 -0.0092675031 -0.0075013549 -376.01322 0 49500 -376.01322 -376.01322 0.0033122769 0.021739173 -0.006143229 -0.0056591137 -376.01322 0 49572 -376.01322 -376.01322 -2.3661288e-06 -7.5194347e-05 -4.9237294e-06 7.301969e-05 -376.01322 0 Loop time of 0.569028 on 1 procs for 473 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 = -376.008895296 -376.01322463 -376.01322463 Force two-norm initial, final = 0.557051 1.95916e-07 Force max component initial, final = 0.384247 9.779e-08 Final line search alpha, max atom move = 1 9.779e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51882 | 0.51882 | 0.51882 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010803 | 0.010803 | 0.010803 | 0.0 | 1.90 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.10 Other | | 0.03863 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 154.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49572 -376.02256 -376.02256 132.03285 239.92771 -61.923633 218.09447 -376.02256 0 49600 -376.02563 -376.02563 6.32727 25.17283 -7.3128183 1.1217985 -376.02563 0 49700 -376.02607 -376.02607 0.91135471 1.776066 3.787311 -2.8293129 -376.02607 0 49800 -376.02608 -376.02608 -0.493666 -0.58991145 -0.54213953 -0.34894702 -376.02608 0 49900 -376.02608 -376.02608 -0.32858502 -0.57106462 -0.29884709 -0.11584335 -376.02608 0 49980 -376.02608 -376.02608 0.02529266 0.010937471 0.034948523 0.029991986 -376.02608 0 Loop time of 0.492679 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.022562253 -376.026076678 -376.026076678 Force two-norm initial, final = 0.48757 6.57847e-05 Force max component initial, final = 0.312169 4.55063e-05 Final line search alpha, max atom move = 1 4.55063e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44589 | 0.44589 | 0.44589 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096319 | 0.0096319 | 0.0096319 | 0.0 | 1.95 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.12 Other | | 0.03648 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17860 ave 17860 max 17860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17860 Ave neighs/atom = 153.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49980 -376.03809 -376.03809 95.947574 182.48522 -58.17863 163.53613 -376.03809 0 50000 -376.04066 -376.04066 56.678955 128.53353 87.843133 -46.339798 -376.04066 0 50100 -376.04113 -376.04113 -0.93511385 -1.2957167 1.3722662 -2.8818911 -376.04113 0 50200 -376.04116 -376.04116 -2.4085631 -6.9385154 -3.4778169 3.1906431 -376.04116 0 50300 -376.04116 -376.04116 -0.058178081 -0.057643949 -0.098453765 -0.018436531 -376.04116 0 50353 -376.04116 -376.04116 0.00066148823 -0.018303449 -0.0039250221 0.024212936 -376.04116 0 Loop time of 0.440611 on 1 procs for 373 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.038086016 -376.041161363 -376.041161363 Force two-norm initial, final = 0.395913 4.39396e-05 Force max component initial, final = 0.237587 3.15294e-05 Final line search alpha, max atom move = 1 3.15294e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40023 | 0.40023 | 0.40023 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086164 | 0.0086164 | 0.0086164 | 0.0 | 1.96 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.10 Other | | 0.03123 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17856 ave 17856 max 17856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17856 Ave neighs/atom = 153.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50353 -376.05473 -376.05473 105.88486 205.1244 -53.639858 166.17004 -376.05473 0 50400 -376.05779 -376.05779 41.593511 45.825438 43.365196 35.5899 -376.05779 0 50500 -376.05799 -376.05799 -4.3998998 -1.5601411 -9.5260817 -2.1134766 -376.05799 0 50600 -376.05802 -376.05802 1.2782768 2.0735617 3.1166654 -1.3553967 -376.05802 0 50700 -376.05802 -376.05802 0.01597525 0.022454659 0.0070992527 0.018371838 -376.05802 0 50800 -376.05802 -376.05802 1.2872576e-05 1.1361808e-05 1.4251133e-05 1.3004786e-05 -376.05802 0 50869 -376.05802 -376.05802 -1.5076611e-09 4.2162694e-09 -4.7080284e-09 -4.0312242e-09 -376.05802 0 Loop time of 0.606721 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.054729104 -376.058022916 -376.058022916 Force two-norm initial, final = 0.412834 1.07613e-10 Force max component initial, final = 0.267194 3.23153e-11 Final line search alpha, max atom move = 1 3.23153e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55308 | 0.55308 | 0.55308 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011731 | 0.011731 | 0.011731 | 0.0 | 1.93 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.11 Other | | 0.04112 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17848 ave 17848 max 17848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17848 Ave neighs/atom = 153.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50869 -376.0732 -376.0732 88.150973 194.77487 -49.352805 119.03085 -376.0732 0 50900 -376.07588 -376.07588 64.299549 32.563056 94.351658 65.983934 -376.07588 0 51000 -376.07612 -376.07612 -4.8389549 -2.2047073 -8.6516917 -3.6604656 -376.07612 0 51100 -376.07615 -376.07615 0.47562732 0.67662363 0.39687729 0.35338105 -376.07615 0 51200 -376.07615 -376.07615 0.010085936 0.026235699 0.0079716036 -0.0039494952 -376.07615 0 51262 -376.07615 -376.07615 0.0070717565 0.0039274023 0.0079556042 0.009332263 -376.07615 0 Loop time of 0.457354 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.073203441 -376.076150024 -376.076150024 Force two-norm initial, final = 0.369545 1.88146e-05 Force max component initial, final = 0.253856 1.21655e-05 Final line search alpha, max atom move = 1 1.21655e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41551 | 0.41551 | 0.41551 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087776 | 0.0087776 | 0.0087776 | 0.0 | 1.92 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.12 Other | | 0.03245 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51262 -376.09191 -376.09191 87.1138 193.97936 -46.630486 113.99253 -376.09191 0 51300 -376.09466 -376.09466 -8.7167146 -5.3381142 -6.3409446 -14.471085 -376.09466 0 51400 -376.09497 -376.09497 -7.255596 -13.237663 -7.9785505 -0.55057432 -376.09497 0 51500 -376.095 -376.095 3.3288146 1.452505 6.4845377 2.049401 -376.095 0 51600 -376.095 -376.095 -0.056420529 -0.0049623885 -0.10978259 -0.054516608 -376.095 0 51700 -376.095 -376.095 -3.1839e-06 -3.8041441e-06 4.1299804e-05 -4.704736e-05 -376.095 0 51761 -376.095 -376.095 4.2722828e-06 2.4122149e-06 -3.0475275e-05 4.0879908e-05 -376.095 0 Loop time of 0.583296 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.091906315 -376.095002924 -376.095002924 Force two-norm initial, final = 0.363376 8.79973e-08 Force max component initial, final = 0.252939 5.33086e-08 Final line search alpha, max atom move = 1 5.33086e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53019 | 0.53019 | 0.53019 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011619 | 0.011619 | 0.011619 | 0.0 | 1.99 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.10 Other | | 0.04078 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17828 ave 17828 max 17828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17828 Ave neighs/atom = 153.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51761 -376.11139 -376.11139 84.574787 187.99779 -43.283404 109.00998 -376.11139 0 51800 -376.11422 -376.11422 -4.6481517 -4.5973377 -0.63115659 -8.7159609 -376.11422 0 51900 -376.11468 -376.11468 11.580205 9.0398006 11.666972 14.033842 -376.11468 0 52000 -376.11492 -376.11492 -16.306028 -24.112323 -6.2417489 -18.564012 -376.11492 0 52100 -376.11493 -376.11493 -1.3954929 -1.8865767 -1.15707 -1.142832 -376.11493 0 52200 -376.11493 -376.11493 0.39294439 0.37113934 0.32264028 0.48505355 -376.11493 0 52284 -376.11493 -376.11493 0.00020951051 0.0013388324 0.0083884793 -0.0090987802 -376.11493 0 Loop time of 0.610968 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.11138611 -376.114930873 -376.114930873 Force two-norm initial, final = 0.352236 2.0597e-05 Force max component initial, final = 0.24528 1.18676e-05 Final line search alpha, max atom move = 1 1.18676e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55548 | 0.55548 | 0.55548 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01175 | 0.01175 | 0.01175 | 0.0 | 1.92 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.11 Other | | 0.04292 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52284 -376.13238 -376.13238 56.75291 165.65576 -55.66155 60.264522 -376.13238 0 52300 -376.13482 -376.13482 -75.434495 52.839716 -160.81978 -118.32342 -376.13482 0 52400 -376.13531 -376.13531 9.3700229 10.502735 5.7254174 11.881916 -376.13531 0 52500 -376.13534 -376.13534 -0.0040087787 -0.085301637 0.37208412 -0.29880882 -376.13534 0 52600 -376.13535 -376.13535 -0.00059545792 -0.021989338 -0.073647855 0.09385082 -376.13535 0 52687 -376.13535 -376.13535 -0.0079640716 -0.0071619867 -0.012132577 -0.0045976513 -376.13535 0 Loop time of 0.466188 on 1 procs for 403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.132376648 -376.135345805 -376.135345805 Force two-norm initial, final = 0.312174 2.0788e-05 Force max component initial, final = 0.216307 1.58498e-05 Final line search alpha, max atom move = 1 1.58498e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42432 | 0.42432 | 0.42432 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008795 | 0.008795 | 0.008795 | 0.0 | 1.89 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.11 Other | | 0.03246 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52687 -376.15256 -376.15256 25.522293 134.76773 -69.932012 11.731165 -376.15256 0 52700 -376.15492 -376.15492 -17.70968 -35.429939 8.8075798 -26.506682 -376.15492 0 52800 -376.1554 -376.1554 -1.5049098 -12.568381 13.15172 -5.0980683 -376.1554 0 52900 -376.15542 -376.15542 -0.35800649 0.70610968 0.015583761 -1.7957129 -376.15542 0 53000 -376.15542 -376.15542 -0.12026522 -0.072131168 0.13527941 -0.42394391 -376.15542 0 53100 -376.15542 -376.15542 0.035736755 0.039803873 0.023328028 0.044078364 -376.15542 0 53110 -376.15542 -376.15542 0.00063246316 0.0027787117 -0.0023821289 0.0015008067 -376.15542 0 Loop time of 0.493002 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.15256274 -376.155419887 -376.155419887 Force two-norm initial, final = 0.280065 1.05652e-05 Force max component initial, final = 0.176056 3.63072e-06 Final line search alpha, max atom move = 1 3.63072e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44868 | 0.44868 | 0.44868 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093186 | 0.0093186 | 0.0093186 | 0.0 | 1.89 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.10 Other | | 0.03441 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53110 -376.17284 -376.17284 -93.242654 -74.47566 -121.13777 -84.114533 -376.17284 0 53200 -376.17601 -376.17601 -2.30725 -0.7843635 -2.2107122 -3.9266742 -376.17601 0 53300 -376.17604 -376.17604 -0.2790151 -0.12456993 -0.31485518 -0.39762018 -376.17604 0 53400 -376.17604 -376.17604 0.091368886 -0.27953932 -0.18194227 0.73558824 -376.17604 0 53500 -376.17604 -376.17604 -0.054273314 0.024363231 -0.073228451 -0.11395472 -376.17604 0 53600 -376.17604 -376.17604 0.00044276799 0.00039322607 0.00061590649 0.00031917139 -376.17604 0 53700 -376.17604 -376.17604 -2.0290816e-08 9.213077e-08 -9.1643222e-08 -6.1359995e-08 -376.17604 0 53781 -376.17604 -376.17604 6.3687042e-09 7.9241985e-09 1.2500207e-08 -1.3182928e-09 -376.17604 0 Loop time of 0.775886 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.172840066 -376.176043802 -376.176043802 Force two-norm initial, final = 0.300441 2.39059e-11 Force max component initial, final = 0.158305 1.63341e-11 Final line search alpha, max atom move = 1 1.63341e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70154 | 0.70154 | 0.70154 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 1.93 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.11 Other | | 0.05843 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53781 -376.19526 -376.19526 -118.23444 -116.74858 -120.53073 -117.42402 -376.19526 0 53800 -376.19842 -376.19842 -11.815632 -58.96879 -19.307904 42.829799 -376.19842 0 53900 -376.19852 -376.19852 1.3919676 -0.20530587 2.972537 1.4086716 -376.19852 0 54000 -376.19853 -376.19853 -0.02402303 -0.33139251 0.17123133 0.088092094 -376.19853 0 54100 -376.19853 -376.19853 -0.040703298 -0.15949527 0.026072765 0.01131261 -376.19853 0 54200 -376.19853 -376.19853 0.0057132846 0.03340936 0.11790935 -0.13417886 -376.19853 0 54300 -376.19853 -376.19853 -0.015918391 0.015596189 -0.046038977 -0.017312385 -376.19853 0 54400 -376.19853 -376.19853 0.0039899228 -1.2872779e-05 0.0069755969 0.0050070442 -376.19853 0 54500 -376.19853 -376.19853 0.013519385 0.011663461 0.016369433 0.012525263 -376.19853 0 54544 -376.19853 -376.19853 8.7105922e-06 0.00023230499 -7.2921889e-05 -0.00013325133 -376.19853 0 Loop time of 0.913313 on 1 procs for 763 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 = -376.195262977 -376.198526796 -376.198526796 Force two-norm initial, final = 0.339019 3.75727e-07 Force max component initial, final = 0.157519 3.03663e-07 Final line search alpha, max atom move = 1 3.03663e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82963 | 0.82963 | 0.82963 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 1.98 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.11 Other | | 0.0645 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54544 -376.21889 -376.21889 -114.0889 -107.58382 -115.10645 -119.57644 -376.21889 0 54600 -376.2221 -376.2221 -1.4402896 -0.69082471 -3.3300138 -0.30003021 -376.2221 0 54700 -376.22212 -376.22212 1.6356234 2.0965756 3.9453263 -1.1350318 -376.22212 0 54800 -376.22212 -376.22212 0.39387589 0.3168745 0.15128755 0.71346563 -376.22212 0 54900 -376.22212 -376.22212 1.5202839 1.3442852 2.3663968 0.85016983 -376.22212 0 55000 -376.22212 -376.22212 -0.016391204 -0.0040702949 -0.030956065 -0.014147253 -376.22212 0 55100 -376.22212 -376.22212 -0.005897198 -0.006903103 -0.0051881967 -0.0056002943 -376.22212 0 55127 -376.22212 -376.22212 -0.0014385309 -0.0033672323 0.00046896881 -0.0014173292 -376.22212 0 Loop time of 0.679937 on 1 procs for 583 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 = -376.218889286 -376.22211611 -376.22211611 Force two-norm initial, final = 0.328947 6.61729e-06 Force max component initial, final = 0.156259 4.40091e-06 Final line search alpha, max atom move = 1 4.40091e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61897 | 0.61897 | 0.61897 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013052 | 0.013052 | 0.013052 | 0.0 | 1.92 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.11 Other | | 0.04703 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55127 -376.24281 -376.24281 -108.1698 -95.214198 -110.81967 -118.47553 -376.24281 0 55200 -376.24598 -376.24598 1.3072013 0.3016297 6.1650246 -2.5450505 -376.24598 0 55300 -376.24599 -376.24599 0.11631551 -0.19298904 0.80650907 -0.26457351 -376.24599 0 55400 -376.24599 -376.24599 0.19054617 -0.19849009 0.93108258 -0.16095399 -376.24599 0 55500 -376.24599 -376.24599 -0.26221526 -0.27443016 -0.27707394 -0.23514169 -376.24599 0 55555 -376.24599 -376.24599 -0.029596532 0.0011486801 -0.084620038 -0.0053182391 -376.24599 0 Loop time of 0.495097 on 1 procs for 428 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.242811557 -376.245986254 -376.245986254 Force two-norm initial, final = 0.316018 0.000112273 Force max component initial, final = 0.154806 0.000110542 Final line search alpha, max atom move = 1 0.000110542 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4493 | 0.4493 | 0.4493 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096176 | 0.0096176 | 0.0096176 | 0.0 | 1.94 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.11 Other | | 0.03554 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55555 -376.26631 -376.26631 -92.537222 -65.713096 -103.2476 -108.65097 -376.26631 0 55600 -376.26942 -376.26942 -1.7202767 -4.0571671 3.1884029 -4.2920661 -376.26942 0 55700 -376.26944 -376.26944 -1.0447553 -1.2391227 -0.6772263 -1.217917 -376.26944 0 55800 -376.26944 -376.26944 -0.34000964 -0.096062842 -0.46340218 -0.4605639 -376.26944 0 55900 -376.26944 -376.26944 -0.020578596 -0.011322069 0.0085623877 -0.058976106 -376.26944 0 55907 -376.26944 -376.26944 0.00067339103 0.0035087045 -0.0019948304 0.00050629897 -376.26944 0 Loop time of 0.405089 on 1 procs for 352 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.266310152 -376.269436968 -376.269436968 Force two-norm initial, final = 0.288251 9.59859e-06 Force max component initial, final = 0.141958 4.58481e-06 Final line search alpha, max atom move = 1 4.58481e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36845 | 0.36845 | 0.36845 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078514 | 0.0078514 | 0.0078514 | 0.0 | 1.94 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.12 Other | | 0.02823 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55907 -376.28866 -376.28866 -73.75272 -34.008528 -93.167675 -94.081958 -376.28866 0 56000 -376.29177 -376.29177 2.4847907 2.1835571 4.5794018 0.6914132 -376.29177 0 56100 -376.29177 -376.29177 0.043236359 0.010944903 0.48811733 -0.36935316 -376.29177 0 56200 -376.29177 -376.29177 -0.0013305017 -0.0079143737 0.0048339982 -0.00091112942 -376.29177 0 56286 -376.29177 -376.29177 -6.1443994e-06 7.0952142e-05 -4.4456833e-05 -4.4928507e-05 -376.29177 0 Loop time of 0.431876 on 1 procs for 379 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.288660451 -376.291774284 -376.291774284 Force two-norm initial, final = 0.259686 1.41258e-07 Force max component initial, final = 0.122915 9.27054e-08 Final line search alpha, max atom move = 1 9.27054e-08 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39096 | 0.39096 | 0.39096 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00894 | 0.00894 | 0.00894 | 0.0 | 2.07 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.11 Other | | 0.03145 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56286 -376.30929 -376.30929 -56.653577 -6.3478968 -83.490292 -80.122542 -376.30929 0 56300 -376.31223 -376.31223 -27.436887 -65.743637 -43.264224 26.697201 -376.31223 0 56400 -376.31237 -376.31237 2.7744665 2.047607 1.0739791 5.2018133 -376.31237 0 56500 -376.31237 -376.31237 0.40818733 0.92198704 0.090562145 0.21201282 -376.31237 0 56600 -376.31237 -376.31237 0.50441725 -0.22588674 1.3359122 0.40322634 -376.31237 0 56700 -376.31237 -376.31237 -0.0079034899 0.065453354 -0.02427844 -0.064885384 -376.31237 0 56798 -376.31237 -376.31237 0.042926332 0.036025464 0.040445044 0.052308488 -376.31237 0 Loop time of 0.603433 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.309285925 -376.312374832 -376.312374832 Force two-norm initial, final = 0.238473 9.89021e-05 Force max component initial, final = 0.109073 6.8336e-05 Final line search alpha, max atom move = 1 6.8336e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54677 | 0.54677 | 0.54677 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01299 | 0.01299 | 0.01299 | 0.0 | 2.15 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.10 Other | | 0.04295 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17792 Ave neighs/atom = 153.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56798 -376.32803 -376.32803 -61.476637 -16.277972 -73.983956 -94.167984 -376.32803 0 56800 -376.32838 -376.32838 -134.11813 -363.51937 -184.0493 145.21429 -376.32838 0 56900 -376.33115 -376.33115 -1.1484838 -1.9361083 -0.050005483 -1.4593377 -376.33115 0 57000 -376.33115 -376.33115 -0.46249671 -0.20737515 -0.91475671 -0.26535826 -376.33115 0 57100 -376.33115 -376.33115 -0.54851612 -0.66939338 -0.67448537 -0.30166962 -376.33115 0 57200 -376.33115 -376.33115 0.00099905408 0.1363873 0.087508538 -0.22089868 -376.33115 0 57300 -376.33115 -376.33115 -0.0077751224 0.012322269 -0.075985849 0.040338213 -376.33115 0 57400 -376.33115 -376.33115 -0.016862462 -0.0003198684 -0.029403703 -0.020863813 -376.33115 0 57438 -376.33115 -376.33115 -0.0011024834 -0.0083757867 -2.6745567e-05 0.0050950821 -376.33115 0 Loop time of 0.734199 on 1 procs for 640 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 = -376.328034703 -376.331151318 -376.331151318 Force two-norm initial, final = 0.240187 1.79001e-05 Force max component initial, final = 0.12302 1.09428e-05 Final line search alpha, max atom move = 1 1.09428e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66287 | 0.66287 | 0.66287 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019675 | 0.019675 | 0.019675 | 0.0 | 2.68 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.11 Other | | 0.05073 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17776 ave 17776 max 17776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17776 Ave neighs/atom = 153.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57438 -376.34511 -376.34511 -40.537411 12.733539 -66.556101 -67.789672 -376.34511 0 57500 -376.34825 -376.34825 1.1033944 1.5366595 3.3422195 -1.5686958 -376.34825 0 57600 -376.34826 -376.34826 -0.36413733 -0.37287996 -0.30743506 -0.41209697 -376.34826 0 57700 -376.34826 -376.34826 -0.13630031 -0.18280019 -0.082612087 -0.14348866 -376.34826 0 57800 -376.34826 -376.34826 0.065794 0.11730347 0.030791734 0.049286793 -376.34826 0 57900 -376.34826 -376.34826 -0.0010481101 -0.00075868897 -0.0025154398 0.00012979838 -376.34826 0 58000 -376.34826 -376.34826 -7.9654658e-07 -7.2279358e-06 -1.8242633e-05 2.3080929e-05 -376.34826 0 58100 -376.34826 -376.34826 -3.928359e-09 9.7194907e-09 2.080959e-08 -4.2314158e-08 -376.34826 0 58197 -376.34826 -376.34826 1.9396583e-08 3.370433e-08 1.5336738e-08 9.1486809e-09 -376.34826 0 Loop time of 0.893056 on 1 procs for 759 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 = -376.345111191 -376.348255447 -376.348255447 Force two-norm initial, final = 0.219063 4.99932e-11 Force max component initial, final = 0.0885543 4.40314e-11 Final line search alpha, max atom move = 1 4.40314e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81268 | 0.81268 | 0.81268 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 1.95 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.11 Other | | 0.06183 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17788 ave 17788 max 17788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17788 Ave neighs/atom = 153.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58197 -376.36071 -376.36071 -16.186443 48.064559 -55.761596 -40.86229 -376.36071 0 58200 -376.36191 -376.36191 136.92125 -337.36706 242.13867 505.99214 -376.36191 0 58300 -376.36388 -376.36388 3.8765832 0.16313903 8.2945576 3.1720531 -376.36388 0 58400 -376.36388 -376.36388 0.13658191 0.97729497 -0.60651426 0.038965016 -376.36388 0 58500 -376.36388 -376.36388 0.10676276 0.28478415 0.10008605 -0.064581936 -376.36388 0 58600 -376.36388 -376.36388 -0.024848328 -0.019985505 -0.031938852 -0.022620628 -376.36388 0 58700 -376.36388 -376.36388 5.657725e-06 -4.6557346e-05 -0.00024605223 0.00030958275 -376.36388 0 58800 -376.36388 -376.36388 1.5823689e-05 1.9548403e-05 1.2313563e-05 1.5609101e-05 -376.36388 0 58900 -376.36388 -376.36388 1.150199e-08 -1.3760598e-08 9.163199e-08 -4.3365422e-08 -376.36388 0 59000 -376.36388 -376.36388 9.1728151e-09 1.2785028e-08 6.3107521e-09 8.4226653e-09 -376.36388 0 59071 -376.36388 -376.36388 7.5004004e-10 1.4059625e-09 -3.3722533e-10 1.1813829e-09 -376.36388 0 Loop time of 1.03176 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.360705418 -376.363879935 -376.363879935 Force two-norm initial, final = 0.211186 3.43824e-12 Force max component initial, final = 0.0728398 1.83667e-12 Final line search alpha, max atom move = 1 1.83667e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9363 | 0.9363 | 0.9363 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01972 | 0.01972 | 0.01972 | 0.0 | 1.91 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.10 Other | | 0.07447 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59071 -376.37515 -376.37515 9.3592782 84.547267 -43.300134 -13.169298 -376.37515 0 59100 -376.37823 -376.37823 3.1776792 2.3498269 9.3519171 -2.1687064 -376.37823 0 59200 -376.37825 -376.37825 -1.2847689 -2.2995683 -2.0014539 0.44671538 -376.37825 0 59300 -376.37825 -376.37825 -0.24886563 -0.28404214 -0.4014931 -0.061061667 -376.37825 0 59400 -376.37825 -376.37825 -0.065585502 -0.043966402 -0.22541449 0.072624384 -376.37825 0 59500 -376.37825 -376.37825 0.00022852332 -0.0053789817 -0.0025678153 0.008632367 -376.37825 0 59600 -376.37825 -376.37825 0.00056616133 0.00068978386 0.00079738432 0.00021131582 -376.37825 0 59667 -376.37825 -376.37825 7.0445885e-06 1.8233948e-05 -5.3820243e-06 8.2818414e-06 -376.37825 0 Loop time of 0.68672 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.375150662 -376.378253215 -376.378253215 Force two-norm initial, final = 0.220856 2.71642e-08 Force max component initial, final = 0.110442 2.38191e-08 Final line search alpha, max atom move = 1 2.38191e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61708 | 0.61708 | 0.61708 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013141 | 0.013141 | 0.013141 | 0.0 | 1.91 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.11 Other | | 0.05561 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59667 -376.38862 -376.38862 37.032437 124.2864 -28.905307 15.716218 -376.38862 0 59700 -376.39169 -376.39169 8.3821004 14.567441 26.16393 -15.58507 -376.39169 0 59800 -376.39172 -376.39172 3.7025981 5.0310052 6.5244241 -0.44763515 -376.39172 0 59900 -376.39172 -376.39172 -0.11498366 -0.021772675 -0.084029906 -0.23914839 -376.39172 0 60000 -376.39173 -376.39173 -0.40165035 -0.31732387 -1.0158941 0.1282669 -376.39173 0 60100 -376.39173 -376.39173 -0.029612286 -0.033025572 -0.021705665 -0.03410562 -376.39173 0 60200 -376.39173 -376.39173 -5.14111e-05 -3.9452983e-05 -4.1139757e-05 -7.3640558e-05 -376.39173 0 60300 -376.39173 -376.39173 -1.830263e-06 -5.129875e-06 5.400933e-06 -5.7618471e-06 -376.39173 0 60400 -376.39173 -376.39173 -1.5341771e-07 -1.066241e-07 -1.5941972e-07 -1.9420931e-07 -376.39173 0 60472 -376.39173 -376.39173 -3.1414317e-09 -1.22891e-08 6.091307e-10 2.2556745e-09 -376.39173 0 Loop time of 0.946843 on 1 procs for 805 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 = -376.38861653 -376.391725029 -376.391725029 Force two-norm initial, final = 0.249451 1.78699e-11 Force max component initial, final = 0.162354 1.60534e-11 Final line search alpha, max atom move = 1 1.60534e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86067 | 0.86067 | 0.86067 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018172 | 0.018172 | 0.018172 | 0.0 | 1.92 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.11 Other | | 0.0668 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17800 Ave neighs/atom = 153.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60472 -376.40153 -376.40153 30.658419 97.210435 -23.224371 17.989192 -376.40153 0 60500 -376.40464 -376.40464 -3.1992321 -9.8983841 9.0926859 -8.7919982 -376.40464 0 60600 -376.40468 -376.40468 3.5370562 1.5604959 0.95809759 8.0925751 -376.40468 0 60700 -376.40469 -376.40469 0.77347523 1.3369589 0.065974498 0.9174923 -376.40469 0 60800 -376.40469 -376.40469 0.75150197 -0.059265604 2.184216 0.12955552 -376.40469 0 60900 -376.40469 -376.40469 -0.057198862 -0.17841938 0.15446534 -0.14764255 -376.40469 0 61000 -376.40469 -376.40469 -0.012627084 -0.029707651 0.048195067 -0.056368667 -376.40469 0 61100 -376.40469 -376.40469 -0.0024067369 -0.011215862 -0.0020508892 0.0060465406 -376.40469 0 61182 -376.40469 -376.40469 0.0059485121 0.019010243 0.00022519626 -0.0013899026 -376.40469 0 Loop time of 0.843944 on 1 procs for 710 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.401526214 -376.404689645 -376.404689645 Force two-norm initial, final = 0.231975 2.51868e-05 Force max component initial, final = 0.126993 2.48358e-05 Final line search alpha, max atom move = 1 2.48358e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76669 | 0.76669 | 0.76669 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016111 | 0.016111 | 0.016111 | 0.0 | 1.91 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.12 Other | | 0.05998 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61182 -376.41392 -376.41392 25.09991 72.976675 -18.762228 21.085283 -376.41392 0 61200 -376.41704 -376.41704 -36.077745 -13.112388 -44.993779 -50.127068 -376.41704 0 61300 -376.41719 -376.41719 -0.52573978 -0.37702398 -0.45684449 -0.74335086 -376.41719 0 61400 -376.41719 -376.41719 0.45352682 -0.051717886 0.3444743 1.0678241 -376.41719 0 61500 -376.41719 -376.41719 0.033455083 0.078660038 0.018760749 0.0029444634 -376.41719 0 61600 -376.41719 -376.41719 -1.3041926e-05 -0.0010265316 0.0016793857 -0.00069197985 -376.41719 0 61700 -376.41719 -376.41719 1.1967534e-07 1.6292777e-06 -3.3653178e-06 2.0950661e-06 -376.41719 0 61800 -376.41719 -376.41719 -9.1561143e-10 -5.6298471e-10 -4.2707595e-09 2.08691e-09 -376.41719 0 61811 -376.41719 -376.41719 5.4377295e-09 3.9051116e-09 8.6778464e-09 3.7302305e-09 -376.41719 0 Loop time of 0.750782 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.413924044 -376.417189552 -376.417189552 Force two-norm initial, final = 0.220695 1.44623e-11 Force max component initial, final = 0.095339 1.13377e-11 Final line search alpha, max atom move = 1 1.13377e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68255 | 0.68255 | 0.68255 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014708 | 0.014708 | 0.014708 | 0.0 | 1.96 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.03 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.10 Other | | 0.05251 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2726 ave 2726 max 2726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61811 -376.42646 -376.42646 22.320596 65.367266 -13.454319 15.04884 -376.42646 0 61900 -376.42958 -376.42958 0.88697115 0.88880084 -1.4851392 3.2572518 -376.42958 0 62000 -376.42959 -376.42959 -0.7584048 -0.84578505 -0.61789396 -0.81153539 -376.42959 0 62100 -376.42959 -376.42959 -0.34236946 -0.10075302 -0.52438245 -0.40197291 -376.42959 0 62200 -376.42959 -376.42959 0.17512189 0.17824757 0.18528105 0.16183705 -376.42959 0 62300 -376.42959 -376.42959 -0.00051478779 -0.00040775738 -0.0021810642 0.0010444582 -376.42959 0 62400 -376.42959 -376.42959 7.4493378e-06 3.3279261e-06 9.9915885e-06 9.0284986e-06 -376.42959 0 62500 -376.42959 -376.42959 3.8540483e-07 1.6881289e-07 5.4278798e-07 4.446136e-07 -376.42959 0 62540 -376.42959 -376.42959 -2.8846322e-07 -2.9418266e-07 -3.8498077e-07 -1.8622622e-07 -376.42959 0 Loop time of 0.857758 on 1 procs for 729 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 = -376.426461101 -376.429591783 -376.429591783 Force two-norm initial, final = 0.216183 6.79705e-10 Force max component initial, final = 0.0856815 5.02954e-10 Final line search alpha, max atom move = 1 5.02954e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78036 | 0.78036 | 0.78036 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016655 | 0.016655 | 0.016655 | 0.0 | 1.94 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.10 Other | | 0.05974 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2734 ave 2734 max 2734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17832 ave 17832 max 17832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17832 Ave neighs/atom = 153.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62540 -376.43798 -376.43798 -52.447082 -72.203989 -30.997113 -54.140142 -376.43798 0 62600 -376.44089 -376.44089 6.3406517 9.6971634 3.9404894 5.3843022 -376.44089 0 62700 -376.44091 -376.44091 -0.051388352 -0.24864458 0.077967231 0.016512292 -376.44091 0 62800 -376.44091 -376.44091 -0.0039163429 -0.0050657539 -0.0065247298 -0.00015854508 -376.44091 0 62900 -376.44091 -376.44091 -0.00022549701 -0.00022315342 -0.00029607912 -0.0001572585 -376.44091 0 63000 -376.44091 -376.44091 -8.043855e-09 2.4629682e-08 -4.5128965e-08 -3.6322822e-09 -376.44091 0 63031 -376.44091 -376.44091 -2.4695876e-09 -7.8107157e-09 -3.5339401e-09 3.9358932e-09 -376.44091 0 Loop time of 0.573465 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.437981879 -376.440906752 -376.440906752 Force two-norm initial, final = 0.231763 1.38697e-11 Force max component initial, final = 0.0943301 1.02062e-11 Final line search alpha, max atom move = 1 1.02062e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52064 | 0.52064 | 0.52064 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011158 | 0.011158 | 0.011158 | 0.0 | 1.95 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.12 Other | | 0.04089 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2734 ave 2734 max 2734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63031 -376.44687 -376.44687 -106.32773 -187.02617 -62.83689 -69.120116 -376.44687 0 63100 -376.4497 -376.4497 -1.4748904 -2.2348696 -0.072086041 -2.1177157 -376.4497 0 63200 -376.4497 -376.4497 0.5413996 1.0400743 0.91970814 -0.33558362 -376.4497 0 63300 -376.44971 -376.44971 0.43784033 0.77763517 0.34839167 0.18749415 -376.44971 0 63400 -376.44971 -376.44971 0.079927984 0.85362537 -0.24274729 -0.37109413 -376.44971 0 63500 -376.44971 -376.44971 0.059748425 0.048278042 0.077050531 0.0539167 -376.44971 0 63600 -376.44971 -376.44971 0.019405351 -0.010268939 0.084731975 -0.016246982 -376.44971 0 63700 -376.44971 -376.44971 0.026521403 0.00067208113 0.04838362 0.030508509 -376.44971 0 63703 -376.44971 -376.44971 -0.033425294 -0.012400911 -0.05595976 -0.031915212 -376.44971 0 Loop time of 0.794058 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.446868349 -376.449706545 -376.449706545 Force two-norm initial, final = 0.333426 9.06426e-05 Force max component initial, final = 0.24429 7.30661e-05 Final line search alpha, max atom move = 1 7.30661e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72319 | 0.72319 | 0.72319 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015253 | 0.015253 | 0.015253 | 0.0 | 1.92 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.11 Other | | 0.05462 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2734 ave 2734 max 2734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17848 ave 17848 max 17848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17848 Ave neighs/atom = 153.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63703 -376.45317 -376.45317 -104.54395 -198.54101 -54.848038 -60.242802 -376.45317 0 63800 -376.45601 -376.45601 1.5986799 5.3843781 0.98992063 -1.578259 -376.45601 0 63900 -376.45601 -376.45601 -0.64699111 0.059824792 -0.56135495 -1.4394432 -376.45601 0 64000 -376.45601 -376.45601 -0.076769771 -0.13813546 -0.091423289 -0.00075056323 -376.45601 0 64100 -376.45601 -376.45601 -0.0076953123 -0.0046862257 -0.0014322971 -0.016967414 -376.45601 0 64200 -376.45601 -376.45601 -8.942283e-05 -0.00013170594 -0.00010078894 -3.5773603e-05 -376.45601 0 64300 -376.45601 -376.45601 -3.9149446e-08 -6.8310188e-07 -9.038385e-07 1.469492e-06 -376.45601 0 64400 -376.45601 -376.45601 -1.1949502e-08 3.7033742e-09 -1.7287399e-08 -2.2264482e-08 -376.45601 0 64487 -376.45601 -376.45601 -2.7900096e-09 -6.8387821e-09 -1.0296196e-09 -5.01627e-10 -376.45601 0 Loop time of 0.905276 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.453165134 -376.456013631 -376.456013631 Force two-norm initial, final = 0.34043 9.3109e-12 Force max component initial, final = 0.259251 8.93282e-12 Final line search alpha, max atom move = 1 8.93282e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82244 | 0.82244 | 0.82244 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017734 | 0.017734 | 0.017734 | 0.0 | 1.96 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.11 Other | | 0.06402 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2734 ave 2734 max 2734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17848 ave 17848 max 17848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17848 Ave neighs/atom = 153.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64487 -376.45725 -376.45725 -100.26213 -207.0891 -46.118788 -47.578492 -376.45725 0 64500 -376.45977 -376.45977 100.33781 83.529928 162.89066 54.592846 -376.45977 0 64600 -376.46008 -376.46008 -0.14720934 -0.39446449 -3.6573045 3.610141 -376.46008 0 64700 -376.46008 -376.46008 0.043466536 0.095112451 -0.0067596552 0.042046814 -376.46008 0 64800 -376.46008 -376.46008 -6.3371708e-05 0.0049909329 -0.0016429535 -0.0035380945 -376.46008 0 64900 -376.46008 -376.46008 1.807606e-06 6.8439146e-05 -2.317781e-05 -3.9838518e-05 -376.46008 0 64976 -376.46008 -376.46008 -1.7074168e-07 -3.723044e-08 -2.4174321e-07 -2.332514e-07 -376.46008 0 Loop time of 0.561032 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.457249898 -376.460079018 -376.460079018 Force two-norm initial, final = 0.343997 4.42344e-10 Force max component initial, final = 0.270328 3.15443e-10 Final line search alpha, max atom move = 1 3.15443e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50925 | 0.50925 | 0.50925 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011001 | 0.011001 | 0.011001 | 0.0 | 1.96 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.11 Other | | 0.04005 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2734 ave 2734 max 2734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17844 ave 17844 max 17844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17844 Ave neighs/atom = 153.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64976 -376.45934 -376.45934 -92.720683 -206.61063 -36.895918 -34.655497 -376.45934 0 65000 -376.46207 -376.46207 8.3123903 6.8707489 10.689034 7.3773877 -376.46207 0 65100 -376.46211 -376.46211 -0.61438313 -0.89140831 -0.79494399 -0.15679708 -376.46211 0 65200 -376.46211 -376.46211 0.10920631 0.11234882 0.2613905 -0.046120384 -376.46211 0 65300 -376.46211 -376.46211 0.099936704 0.095742754 0.12588952 0.078177843 -376.46211 0 65400 -376.46211 -376.46211 -0.0013554342 -0.0026462563 -0.0012355819 -0.00018446434 -376.46211 0 65500 -376.46211 -376.46211 -7.6644558e-06 -8.5263304e-06 4.9925421e-05 -6.4392458e-05 -376.46211 0 65600 -376.46211 -376.46211 1.8314263e-09 2.1049253e-08 -1.0843105e-08 -4.7118697e-09 -376.46211 0 65673 -376.46211 -376.46211 4.7414523e-09 1.6953175e-08 -7.1009526e-09 4.3721345e-09 -376.46211 0 Loop time of 0.823998 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.459336754 -376.462106398 -376.462106398 Force two-norm initial, final = 0.339358 2.53285e-11 Force max component initial, final = 0.269618 2.21307e-11 Final line search alpha, max atom move = 1 2.21307e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74873 | 0.74873 | 0.74873 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017693 | 0.017693 | 0.017693 | 0.0 | 2.15 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.11 Other | | 0.05657 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2726 ave 2726 max 2726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17860 ave 17860 max 17860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17860 Ave neighs/atom = 153.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65673 -376.45943 -376.45943 -78.544954 -191.33978 -26.556506 -17.738576 -376.45943 0 65700 -376.46203 -376.46203 -44.448603 -18.004378 -47.592 -67.749433 -376.46203 0 65800 -376.46209 -376.46209 -2.3873727 0.16665171 -2.5921916 -4.7365783 -376.46209 0 65900 -376.46209 -376.46209 -0.32414316 -0.29971004 -0.10460133 -0.56811812 -376.46209 0 66000 -376.46209 -376.46209 -0.39276088 -0.57693204 -0.017919653 -0.58343095 -376.46209 0 66100 -376.46209 -376.46209 0.0064204369 0.0012953775 0.0071806874 0.010785246 -376.46209 0 66200 -376.46209 -376.46209 0.00030088038 0.00032977083 0.0001541171 0.0004187532 -376.46209 0 66300 -376.46209 -376.46209 2.2381568e-06 5.9016651e-06 9.2951999e-06 -8.4823947e-06 -376.46209 0 66344 -376.46209 -376.46209 9.8747294e-08 -3.058353e-07 3.8407323e-07 2.1800395e-07 -376.46209 0 Loop time of 0.816538 on 1 procs for 671 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 = -376.459426106 -376.462090994 -376.462090994 Force two-norm initial, final = 0.319783 1.85725e-09 Force max component initial, final = 0.249612 5.00874e-10 Final line search alpha, max atom move = 1 5.00874e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73139 | 0.73139 | 0.73139 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 1.84 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.10 Other | | 0.06914 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17872 ave 17872 max 17872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17872 Ave neighs/atom = 154.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66344 -376.38176 -376.38176 318.32127 273.15339 322.37469 359.43573 -376.38176 0 66400 -376.38751 -376.38751 2.3113635 2.2277168 7.937054 -3.2306802 -376.38751 0 66500 -376.38772 -376.38772 -13.556091 -17.160473 -20.843502 -2.6642969 -376.38772 0 66600 -376.38772 -376.38772 -0.27313204 -0.23348827 -0.30401032 -0.28189754 -376.38772 0 66700 -376.38772 -376.38772 0.00054655853 0.0014040534 0.00056128289 -0.00032566072 -376.38772 0 66800 -376.38772 -376.38772 2.3470731e-06 2.0167079e-06 2.9730621e-06 2.0514493e-06 -376.38772 0 66900 -376.38772 -376.38772 4.8196972e-09 9.1277589e-09 -2.6285177e-09 7.9598502e-09 -376.38772 0 66936 -376.38772 -376.38772 9.2423455e-10 5.6555023e-10 5.4653991e-10 1.6606135e-09 -376.38772 0 Loop time of 0.723771 on 1 procs for 592 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 = -376.381757374 -376.38772053 -376.38772053 Force two-norm initial, final = 0.773432 4.73256e-12 Force max component initial, final = 0.468763 2.16597e-12 Final line search alpha, max atom move = 1 2.16597e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65796 | 0.65796 | 0.65796 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015358 | 0.015358 | 0.015358 | 0.0 | 2.12 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.10 Other | | 0.0495 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 154.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66936 -376.30081 -376.30081 355.96039 319.30941 357.15228 391.41948 -376.30081 0 67000 -376.30672 -376.30672 -6.3282261 -4.8009323 -11.607966 -2.5757799 -376.30672 0 67100 -376.30685 -376.30685 4.0797216 2.915253 6.6610976 2.6628143 -376.30685 0 67200 -376.30687 -376.30687 -4.8346085 -6.9162644 -3.471625 -4.1159361 -376.30687 0 67300 -376.30687 -376.30687 0.0058038075 0.0078525703 0.0067577754 0.0028010768 -376.30687 0 67400 -376.30687 -376.30687 5.9040896e-07 2.7325417e-05 1.4937628e-05 -4.0491818e-05 -376.30687 0 67500 -376.30687 -376.30687 -1.2718109e-08 -1.7204375e-08 -6.1340015e-09 -1.4815951e-08 -376.30687 0 67535 -376.30687 -376.30687 -9.993601e-10 -3.7716221e-09 -1.8781399e-09 2.6516817e-09 -376.30687 0 Loop time of 0.70039 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.300811377 -376.306871308 -376.306871308 Force two-norm initial, final = 0.853525 8.56604e-12 Force max component initial, final = 0.510763 4.92395e-12 Final line search alpha, max atom move = 1 4.92395e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63556 | 0.63556 | 0.63556 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013705 | 0.013705 | 0.013705 | 0.0 | 1.96 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.11 Other | | 0.05024 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17864 ave 17864 max 17864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17864 Ave neighs/atom = 154 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67535 -376.21372 -376.21372 391.99024 360.39818 390.96147 424.61108 -376.21372 0 67600 -376.21983 -376.21983 21.410151 -48.929497 69.349492 43.810459 -376.21983 0 67700 -376.21994 -376.21994 -0.60632066 1.5727681 -1.1953191 -2.196411 -376.21994 0 67800 -376.21994 -376.21994 -0.43830808 0.013566508 -1.1464832 -0.18200755 -376.21994 0 67900 -376.21994 -376.21994 0.63988668 0.88725133 0.62916617 0.40324254 -376.21994 0 68000 -376.21994 -376.21994 -2.1575132e-05 -0.00026172216 0.00035784654 -0.00016084978 -376.21994 0 68100 -376.21994 -376.21994 3.5220601e-06 1.4076322e-05 -9.1445909e-05 8.7935767e-05 -376.21994 0 68200 -376.21994 -376.21994 3.9461365e-07 3.5453559e-07 3.7063183e-07 4.5867354e-07 -376.21994 0 68267 -376.21994 -376.21994 3.084212e-09 6.7454084e-09 4.5677472e-09 -2.0605196e-09 -376.21994 0 Loop time of 0.863954 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.213718824 -376.219939585 -376.219939585 Force two-norm initial, final = 0.932102 3.69985e-11 Force max component initial, final = 0.554421 1.42677e-11 Final line search alpha, max atom move = 1 1.42677e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7841 | 0.7841 | 0.7841 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01648 | 0.01648 | 0.01648 | 0.0 | 1.91 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.17 Other | | 0.0618 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17864 ave 17864 max 17864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17864 Ave neighs/atom = 154 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68267 -376.12098 -376.12098 402.84099 372.7927 407.39692 428.33336 -376.12098 0 68300 -376.12694 -376.12694 5.0244276 -13.282516 18.051469 10.30433 -376.12694 0 68400 -376.12723 -376.12723 -6.5741825 -7.7998327 27.915114 -39.837829 -376.12723 0 68500 -376.12724 -376.12724 0.0061078019 1.2974383 0.22136242 -1.5004773 -376.12724 0 68600 -376.12724 -376.12724 -0.029000288 -0.043525183 -0.16411799 0.12064231 -376.12724 0 68700 -376.12724 -376.12724 0.00059431158 0.00044482609 0.0013072093 3.0899293e-05 -376.12724 0 68800 -376.12724 -376.12724 3.2228414e-07 1.2450709e-06 1.0080254e-05 -1.0358472e-05 -376.12724 0 68804 -376.12724 -376.12724 4.4113997e-06 3.7128439e-06 -1.2161155e-06 1.0737471e-05 -376.12724 0 Loop time of 0.630958 on 1 procs for 537 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 = -376.120982341 -376.127241733 -376.127241733 Force two-norm initial, final = 0.956821 1.50156e-08 Force max component initial, final = 0.559664 1.40331e-08 Final line search alpha, max atom move = 1 1.40331e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57265 | 0.57265 | 0.57265 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012317 | 0.012317 | 0.012317 | 0.0 | 1.95 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.11 Other | | 0.04517 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68804 -376.02264 -376.02264 428.13418 394.34024 435.59004 454.47226 -376.02264 0 68900 -376.02903 -376.02903 0.85669528 12.450697 -3.087056 -6.793555 -376.02903 0 69000 -376.02907 -376.02907 3.7619672 5.0602705 4.1443515 2.0812795 -376.02907 0 69100 -376.02907 -376.02907 -0.060765579 -0.20083048 0.15813377 -0.13960002 -376.02907 0 69200 -376.02907 -376.02907 0.00016502225 0.00056368575 -0.00093405523 0.00086543622 -376.02907 0 69300 -376.02907 -376.02907 -1.1428551e-09 -3.0821712e-09 2.8573385e-08 -2.8919779e-08 -376.02907 0 69400 -376.02907 -376.02907 -8.6493371e-10 -3.663511e-09 1.0409517e-08 -9.3408068e-09 -376.02907 0 69403 -376.02907 -376.02907 -2.1739842e-09 -2.9226135e-09 -5.2493675e-10 -3.0744022e-09 -376.02907 0 Loop time of 0.694164 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.022637836 -376.029069121 -376.029069121 Force two-norm initial, final = 1.01396 6.18168e-12 Force max component initial, final = 0.594231 4.02079e-12 Final line search alpha, max atom move = 1 4.02079e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62854 | 0.62854 | 0.62854 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013933 | 0.013933 | 0.013933 | 0.0 | 2.01 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.12 Other | | 0.05072 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17828 ave 17828 max 17828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17828 Ave neighs/atom = 153.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69403 -375.91946 -375.91946 447.89533 404.62671 459.02557 480.03373 -375.91946 0 69500 -375.92611 -375.92611 -4.5436526 -7.5736084 -10.213155 4.1558051 -375.92611 0 69600 -375.92614 -375.92614 -0.16380417 -0.10776635 -0.1558707 -0.22777546 -375.92614 0 69700 -375.92614 -375.92614 0.15004524 0.57202503 0.28413862 -0.40602792 -375.92614 0 69800 -375.92614 -375.92614 -0.025446977 0.023603729 0.16341551 -0.26336017 -375.92614 0 69900 -375.92614 -375.92614 -0.0041449809 -0.0063440978 -0.0026169166 -0.0034739284 -375.92614 0 70000 -375.92614 -375.92614 -0.0006821098 -0.0010011766 0.00082412559 -0.0018692783 -375.92614 0 70100 -375.92614 -375.92614 -4.1379102e-05 -4.4065665e-05 4.1490607e-05 -0.00012156225 -375.92614 0 70169 -375.92614 -375.92614 4.4882577e-07 -3.9553986e-08 7.1663432e-07 6.6939698e-07 -375.92614 0 Loop time of 0.898986 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.919460592 -375.926138154 -375.926138154 Force two-norm initial, final = 1.06006 1.85786e-09 Force max component initial, final = 0.628113 9.38393e-10 Final line search alpha, max atom move = 1 9.38393e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80622 | 0.80622 | 0.80622 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02826 | 0.02826 | 0.02826 | 0.0 | 3.14 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.11 Other | | 0.06338 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70169 -375.81241 -375.81241 454.21137 393.84898 473.50499 495.28015 -375.81241 0 70200 -375.81921 -375.81921 7.8520403 2.1193582 3.0028224 18.43394 -375.81921 0 70300 -375.81941 -375.81941 1.0056222 0.91468904 3.7217918 -1.6196143 -375.81941 0 70400 -375.81941 -375.81941 -0.0036950727 0.071708023 -0.14374286 0.06094962 -375.81941 0 70500 -375.81941 -375.81941 0.0068272381 -0.0089845152 -0.0075607983 0.037027028 -375.81941 0 70600 -375.81941 -375.81941 -2.4587562e-05 -0.00047051542 0.00046314997 -6.6397237e-05 -375.81941 0 70700 -375.81941 -375.81941 3.8768818e-08 4.923117e-08 4.02124e-08 2.6862883e-08 -375.81941 0 70780 -375.81941 -375.81941 2.9128236e-09 7.0709461e-09 -2.3906199e-09 4.0581445e-09 -375.81941 0 Loop time of 0.713523 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.812412756 -375.819411721 -375.819411721 Force two-norm initial, final = 1.0782 1.39796e-11 Force max component initial, final = 0.648549 9.26532e-12 Final line search alpha, max atom move = 1 9.26532e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6485 | 0.6485 | 0.6485 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013864 | 0.013864 | 0.013864 | 0.0 | 1.94 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.11 Other | | 0.05027 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70780 -375.70262 -375.70262 449.14366 366.05587 479.80775 501.56736 -375.70262 0 70800 -375.70915 -375.70915 -17.965078 -25.964701 3.6519184 -31.582451 -375.70915 0 70900 -375.70948 -375.70948 0.19145351 0.25695646 0.3479772 -0.030573127 -375.70948 0 71000 -375.70948 -375.70948 -0.21037423 -0.15858092 -0.35371659 -0.11882519 -375.70948 0 71100 -375.70948 -375.70948 -0.79863894 -0.17674298 -1.3344404 -0.88473346 -375.70948 0 71200 -375.70948 -375.70948 0.0012909007 0.016633259 -0.015185534 0.0024249776 -375.70948 0 71300 -375.70948 -375.70948 0.0015533982 0.0019698073 0.0015414094 0.0011489781 -375.70948 0 71400 -375.70948 -375.70948 6.5159536e-07 2.7401239e-05 7.2181306e-06 -3.2664584e-05 -375.70948 0 71500 -375.70948 -375.70948 -2.6420823e-09 1.1925834e-08 -6.2979924e-09 -1.3554089e-08 -375.70948 0 71564 -375.70948 -375.70948 8.9755191e-09 6.4497797e-09 8.6378194e-09 1.1838958e-08 -375.70948 0 Loop time of 0.910111 on 1 procs for 784 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 = -375.702620057 -375.709484082 -375.709484082 Force two-norm initial, final = 1.07293 2.48722e-11 Force max component initial, final = 0.657276 1.55138e-11 Final line search alpha, max atom move = 1 1.55138e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82662 | 0.82662 | 0.82662 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018322 | 0.018322 | 0.018322 | 0.0 | 2.01 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.11 Other | | 0.06394 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 153.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71564 -375.5891 -375.5891 422.65571 318.87064 471.19611 477.90039 -375.5891 0 71600 -375.59551 -375.59551 -13.549369 -47.598315 -39.122694 46.072901 -375.59551 0 71700 -375.59576 -375.59576 -0.13284535 0.26698037 -0.55740181 -0.10811462 -375.59576 0 71800 -375.59576 -375.59576 -0.0012503995 0.0066001392 0.0040774027 -0.01442874 -375.59576 0 71856 -375.59576 -375.59576 -0.00014121846 0.00059479324 -0.001732082 0.00071363333 -375.59576 0 Loop time of 0.342485 on 1 procs for 292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.589104742 -375.595763748 -375.595763748 Force two-norm initial, final = 1.02149 3.65764e-06 Force max component initial, final = 0.626682 2.27272e-06 Final line search alpha, max atom move = 1 2.27272e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31085 | 0.31085 | 0.31085 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006691 | 0.006691 | 0.006691 | 0.0 | 1.95 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.11 Other | | 0.02452 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71856 -375.47207 -375.47207 417.52619 293.90666 478.05094 480.62098 -375.47207 0 71900 -375.47872 -375.47872 -4.4892593 -5.6237875 -0.61530811 -7.2286822 -375.47872 0 72000 -375.47887 -375.47887 3.6169656 2.5927121 4.0820575 4.1761271 -375.47887 0 72100 -375.47887 -375.47887 -0.1515005 -0.42483515 0.059191255 -0.088857611 -375.47887 0 72200 -375.47887 -375.47887 -0.093851245 -0.045797947 -0.040339236 -0.19541655 -375.47887 0 72300 -375.47887 -375.47887 -0.0017098672 -0.0034435444 -0.0014558477 -0.00023020945 -375.47887 0 72400 -375.47887 -375.47887 -2.0160459e-06 -8.1019357e-07 1.3174368e-05 -1.8412313e-05 -375.47887 0 72500 -375.47887 -375.47887 -1.0562717e-08 -3.4338631e-08 -2.4036353e-09 5.0541161e-09 -375.47887 0 72524 -375.47887 -375.47887 -7.4165189e-09 -5.1874329e-09 -2.666212e-08 9.5999961e-09 -375.47887 0 Loop time of 0.793429 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.472065337 -375.478874769 -375.478874769 Force two-norm initial, final = 1.01825 3.87592e-11 Force max component initial, final = 0.630631 3.50043e-11 Final line search alpha, max atom move = 1 3.50043e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72096 | 0.72096 | 0.72096 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015466 | 0.015466 | 0.015466 | 0.0 | 1.95 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.11 Other | | 0.05599 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72524 -375.35281 -375.35281 416.21875 276.96881 483.21234 488.47512 -375.35281 0 72600 -375.35966 -375.35966 0.91900521 -5.8932926 -7.545103 16.195411 -375.35966 0 72700 -375.35975 -375.35975 -4.1874092 -3.0169001 -5.7170254 -3.828302 -375.35975 0 72800 -375.35975 -375.35975 -0.00066265023 -0.0031041872 0.00105928 5.6956434e-05 -375.35975 0 72900 -375.35975 -375.35975 -9.4157674e-05 -4.4240814e-05 -0.00012466896 -0.00011356325 -375.35975 0 73000 -375.35975 -375.35975 2.5992684e-08 3.5763785e-08 5.2828781e-08 -1.0614515e-08 -375.35975 0 73071 -375.35975 -375.35975 3.2380181e-09 -6.9134479e-09 6.27584e-09 1.0351662e-08 -375.35975 0 Loop time of 0.636504 on 1 procs for 547 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 = -375.352809803 -375.359747037 -375.359747037 Force two-norm initial, final = 1.0227 1.87191e-11 Force max component initial, final = 0.641301 1.35862e-11 Final line search alpha, max atom move = 1 1.35862e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57813 | 0.57813 | 0.57813 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012312 | 0.012312 | 0.012312 | 0.0 | 1.93 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.11 Other | | 0.04523 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73071 -375.2323 -375.2323 406.02203 246.44749 481.27601 490.34258 -375.2323 0 73100 -375.23889 -375.23889 -12.190203 -15.420021 -2.794863 -18.355724 -375.23889 0 73200 -375.23929 -375.23929 2.3412331 3.4818111 5.8635635 -2.3216752 -375.23929 0 73300 -375.23929 -375.23929 -0.69399433 -0.33270921 1.3053432 -3.054617 -375.23929 0 73400 -375.2393 -375.2393 -0.091418264 -0.35182223 -0.045266809 0.12283425 -375.2393 0 73500 -375.2393 -375.2393 1.2862605e-06 3.8732814e-05 -2.9210368e-06 -3.1952995e-05 -375.2393 0 73582 -375.2393 -375.2393 1.5926751e-06 6.4012317e-07 2.0354365e-06 2.1024657e-06 -375.2393 0 Loop time of 0.574882 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.232304959 -375.239295358 -375.239295358 Force two-norm initial, final = 1.01094 4.95735e-09 Force max component initial, final = 0.644107 2.76069e-09 Final line search alpha, max atom move = 1 2.76069e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52192 | 0.52192 | 0.52192 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011543 | 0.011543 | 0.011543 | 0.0 | 2.01 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.11 Other | | 0.04069 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17720 ave 17720 max 17720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17720 Ave neighs/atom = 152.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73582 -375.11113 -375.11113 371.63666 187.91502 460.23932 466.75562 -375.11113 0 73600 -375.11743 -375.11743 40.910385 33.175166 45.005555 44.550433 -375.11743 0 73700 -375.11807 -375.11807 8.4816025 11.824569 7.5399232 6.0803156 -375.11807 0 73800 -375.11808 -375.11808 -0.40178529 0.1246458 -1.5210807 0.19107903 -375.11808 0 73900 -375.11808 -375.11808 -0.2605034 -0.41506032 -0.52653562 0.16008574 -375.11808 0 74000 -375.11808 -375.11808 -0.032303201 -0.018264828 -0.05191513 -0.026729645 -375.11808 0 74089 -375.11808 -375.11808 0.00076296215 0.00083575389 0.00068888353 0.00076424902 -375.11808 0 Loop time of 0.608855 on 1 procs for 507 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 = -375.111127233 -375.118083981 -375.118083981 Force two-norm initial, final = 0.95284 1.96285e-06 Force max component initial, final = 0.613438 1.09938e-06 Final line search alpha, max atom move = 1 1.09938e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55347 | 0.55347 | 0.55347 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011715 | 0.011715 | 0.011715 | 0.0 | 1.92 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.11 Other | | 0.04291 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74089 -374.98993 -374.98993 363.15205 159.46771 457.94409 472.04433 -374.98993 0 74100 -374.99567 -374.99567 51.305606 50.010055 -87.373567 191.28033 -374.99567 0 74200 -374.99684 -374.99684 -4.8712495 16.326685 -4.9969594 -25.943474 -374.99684 0 74300 -374.9969 -374.9969 1.5842231 0.29442861 1.7553649 2.7028757 -374.9969 0 74400 -374.9969 -374.9969 0.091199775 0.42981019 -0.048610851 -0.10760001 -374.9969 0 74500 -374.9969 -374.9969 0.011424971 0.0054088748 -0.0013343795 0.030200417 -374.9969 0 74600 -374.9969 -374.9969 7.9050852e-05 4.9079427e-05 0.00010356654 8.4506593e-05 -374.9969 0 74700 -374.9969 -374.9969 1.7326416e-06 8.9403879e-06 -3.1693393e-06 -5.7312367e-07 -374.9969 0 74800 -374.9969 -374.9969 9.0091296e-08 3.2896649e-08 1.2122458e-07 1.1615265e-07 -374.9969 0 74899 -374.9969 -374.9969 -1.027551e-08 -1.0523239e-08 -1.2526953e-08 -7.7763365e-09 -374.9969 0 Loop time of 0.958976 on 1 procs for 810 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 = -374.989927643 -374.996897393 -374.996897393 Force two-norm initial, final = 0.947612 2.3894e-11 Force max component initial, final = 0.620669 1.64795e-11 Final line search alpha, max atom move = 1 1.64795e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86888 | 0.86888 | 0.86888 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019065 | 0.019065 | 0.019065 | 0.0 | 1.99 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.03 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.11 Other | | 0.06968 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74899 -374.86979 -374.86979 369.9489 168.99353 454.40081 486.45237 -374.86979 0 74900 -374.86999 -374.86999 -108.56671 -204.87691 -109.89661 -10.926618 -374.86999 0 75000 -374.87658 -374.87658 2.2248938 5.8614847 -0.93663125 1.7498279 -374.87658 0 75100 -374.87662 -374.87662 -1.0441791 -0.77179762 -1.6262389 -0.73450069 -374.87662 0 75200 -374.87662 -374.87662 0.017990735 -0.021022189 -0.036828759 0.11182315 -374.87662 0 75300 -374.87662 -374.87662 0.00077226193 0.034292212 -0.015066188 -0.016909238 -374.87662 0 75400 -374.87662 -374.87662 -3.1220595e-05 -3.4158947e-05 -7.626964e-05 1.6766802e-05 -374.87662 0 75500 -374.87662 -374.87662 -1.956386e-07 -1.1772581e-07 -4.2177872e-07 -4.7411257e-08 -374.87662 0 75587 -374.87662 -374.87662 1.9331678e-09 2.7774774e-09 -2.6194857e-11 3.0482208e-09 -374.87662 0 Loop time of 0.767367 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.869787432 -374.876618706 -374.876618706 Force two-norm initial, final = 0.961658 8.75053e-12 Force max component initial, final = 0.639889 4.00766e-12 Final line search alpha, max atom move = 1 4.00766e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69741 | 0.69741 | 0.69741 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 1.95 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.11 Other | | 0.05402 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17700 ave 17700 max 17700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17700 Ave neighs/atom = 152.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75587 -374.75162 -374.75162 387.86305 208.36029 451.45387 503.775 -374.75162 0 75600 -374.75738 -374.75738 -2.8017148 -88.626201 49.72205 30.499007 -374.75738 0 75700 -374.75865 -374.75865 0.023789069 12.233908 -1.4920451 -10.670496 -374.75865 0 75800 -374.75872 -374.75872 -0.68238659 -0.58133903 -2.0163736 0.55055285 -374.75872 0 75900 -374.75872 -374.75872 0.13136429 0.41617875 -0.16393724 0.14185138 -374.75872 0 76000 -374.75872 -374.75872 0.022793168 0.045378709 0.036361701 -0.013360906 -374.75872 0 76051 -374.75872 -374.75872 5.9169033e-06 0.00057869328 -0.00079321597 0.00023227341 -374.75872 0 Loop time of 0.527809 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.75161883 -374.758724995 -374.758724995 Force two-norm initial, final = 0.98975 3.36847e-06 Force max component initial, final = 0.662968 1.13239e-06 Final line search alpha, max atom move = 1 1.13239e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48075 | 0.48075 | 0.48075 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099664 | 0.0099664 | 0.0099664 | 0.0 | 1.89 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.10 Other | | 0.03646 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17688 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 152.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76051 -374.63768 -374.63768 381.48478 191.83401 444.50697 508.11337 -374.63768 0 76100 -374.64459 -374.64459 34.221227 35.367398 64.189016 3.1072656 -374.64459 0 76200 -374.64527 -374.64527 -4.4992315 -4.2060831 -5.7574564 -3.5341551 -374.64527 0 76300 -374.64531 -374.64531 6.5154769 10.237272 4.8858775 4.4232811 -374.64531 0 76400 -374.64531 -374.64531 0.15477289 0.050705195 0.31318151 0.10043198 -374.64531 0 76500 -374.64531 -374.64531 -0.0005093492 -3.8546278e-05 -0.00079987972 -0.00068962161 -374.64531 0 76555 -374.64531 -374.64531 2.6077805e-05 0.00043920224 -0.00016768606 -0.00019328276 -374.64531 0 Loop time of 0.566351 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.637679192 -374.645311725 -374.645311725 Force two-norm initial, final = 0.982877 7.09484e-07 Force max component initial, final = 0.669031 5.78952e-07 Final line search alpha, max atom move = 1 5.78952e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50546 | 0.50546 | 0.50546 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010632 | 0.010632 | 0.010632 | 0.0 | 1.88 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0074646 | 0.0074646 | 0.0074646 | 0.0 | 1.32 Other | | 0.04271 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17688 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 152.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76555 -374.53005 -374.53005 373.35183 187.45136 430.52269 502.08143 -374.53005 0 76600 -374.53682 -374.53682 -85.023637 -12.483013 -78.618901 -163.969 -374.53682 0 76700 -374.5375 -374.5375 -2.4399918 0.032232869 -7.3002484 -0.051959935 -374.5375 0 76800 -374.53752 -374.53752 0.0014366688 0.45227304 0.13593879 -0.58390183 -374.53752 0 76900 -374.53752 -374.53752 0.2289465 0.40644482 -0.010690584 0.29108525 -374.53752 0 77000 -374.53752 -374.53752 -0.00026826196 -0.0017382679 0.0022417751 -0.001308293 -374.53752 0 77100 -374.53752 -374.53752 4.9140654e-07 1.2294096e-06 -2.4907487e-06 2.7355587e-06 -374.53752 0 77111 -374.53752 -374.53752 -4.4778173e-08 -4.2943459e-07 1.2216817e-06 -9.2658161e-07 -374.53752 0 Loop time of 0.612287 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.530045277 -374.537516028 -374.537516028 Force two-norm initial, final = 0.964689 2.27604e-09 Force max component initial, final = 0.661486 1.61086e-09 Final line search alpha, max atom move = 1 1.61086e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55537 | 0.55537 | 0.55537 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012096 | 0.012096 | 0.012096 | 0.0 | 1.98 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.10 Other | | 0.04409 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17640 Ave neighs/atom = 152.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77111 -374.42827 -374.42827 367.08971 222.21614 414.4305 464.62249 -374.42827 0 77200 -374.43461 -374.43461 -6.653494 5.5226543 -9.8035688 -15.679568 -374.43461 0 77300 -374.43476 -374.43476 2.4610732 2.2585465 -4.5013225 9.6259957 -374.43476 0 77400 -374.43477 -374.43477 0.4444369 0.5343128 -0.57026853 1.3692664 -374.43477 0 77500 -374.43477 -374.43477 0.00238685 0.014986783 -0.026447447 0.018621213 -374.43477 0 77583 -374.43477 -374.43477 6.077924e-05 0.00041212815 -5.7754706e-05 -0.00017203573 -374.43477 0 Loop time of 0.512721 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.428269806 -374.434765123 -374.434765123 Force two-norm initial, final = 0.930949 6.35707e-07 Force max component initial, final = 0.612516 5.43651e-07 Final line search alpha, max atom move = 1 5.43651e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46762 | 0.46762 | 0.46762 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098441 | 0.0098441 | 0.0098441 | 0.0 | 1.92 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.10 Other | | 0.03466 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17652 ave 17652 max 17652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17652 Ave neighs/atom = 152.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77583 -374.33149 -374.33149 389.48196 275.6075 413.23687 479.60149 -374.33149 0 77600 -374.33721 -374.33721 -24.692219 -47.430752 -20.642117 -6.0037891 -374.33721 0 77700 -374.3385 -374.3385 -8.5357212 -1.1341453 -18.304615 -6.168403 -374.3385 0 77800 -374.33859 -374.33859 -0.06754716 -2.3435554 3.7238086 -1.5828947 -374.33859 0 77900 -374.3386 -374.3386 -0.053706872 -0.05314534 -0.10897606 0.0010007821 -374.3386 0 78000 -374.3386 -374.3386 -6.3581463e-06 3.4257433e-05 0.00031013354 -0.00036346541 -374.3386 0 78100 -374.3386 -374.3386 9.4762464e-08 7.9400642e-08 1.4428061e-07 6.0606142e-08 -374.3386 0 78177 -374.3386 -374.3386 -2.9449049e-09 -3.9123054e-09 -5.4878538e-09 5.6544429e-10 -374.3386 0 Loop time of 0.68364 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.331493876 -374.338602384 -374.338602384 Force two-norm initial, final = 0.968545 9.34704e-12 Force max component initial, final = 0.632662 7.24699e-12 Final line search alpha, max atom move = 1 7.24699e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61864 | 0.61864 | 0.61864 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013704 | 0.013704 | 0.013704 | 0.0 | 2.00 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.12 Other | | 0.05036 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78177 -374.24412 -374.24412 322.57068 131.48506 403.92642 432.30054 -374.24412 0 78200 -374.25023 -374.25023 -18.5368 -8.4546342 -21.109057 -26.04671 -374.25023 0 78300 -374.25109 -374.25109 -3.3942294 -19.92517 10.24867 -0.50618839 -374.25109 0 78400 -374.25118 -374.25118 -1.9184062 -4.3794263 0.40559955 -1.7813918 -374.25118 0 78500 -374.25119 -374.25119 -0.0003372473 0.050016545 -0.18542724 0.13439895 -374.25119 0 78600 -374.25119 -374.25119 -0.00081414618 -0.0078745741 0.0054754324 -4.3296799e-05 -374.25119 0 78700 -374.25119 -374.25119 0.00027012497 0.00019857108 0.00032884909 0.00028295474 -374.25119 0 78800 -374.25119 -374.25119 -8.458189e-07 2.5313428e-06 -3.3478565e-06 -1.720943e-06 -374.25119 0 78900 -374.25119 -374.25119 1.1137665e-09 -1.8318179e-09 -6.1701937e-09 1.1343311e-08 -374.25119 0 79000 -374.25119 -374.25119 9.6250881e-10 7.0034227e-10 -1.009912e-08 1.2286304e-08 -374.25119 0 79007 -374.25119 -374.25119 -2.2680081e-11 -1.1018916e-10 -1.1943313e-09 1.2364803e-09 -374.25119 0 Loop time of 0.946897 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.244119515 -374.25118961 -374.25118961 Force two-norm initial, final = 0.86709 3.36271e-12 Force max component initial, final = 0.570734 1.63201e-12 Final line search alpha, max atom move = 1 1.63201e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85977 | 0.85977 | 0.85977 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018488 | 0.018488 | 0.018488 | 0.0 | 1.95 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.11 Other | | 0.06742 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79007 -374.16699 -374.16699 278.45798 50.22209 399.27412 385.87774 -374.16699 0 79100 -374.17402 -374.17402 3.1797923 11.155769 4.8491215 -6.4655138 -374.17402 0 79200 -374.17421 -374.17421 -4.9648296 5.1942792 -4.8257729 -15.262995 -374.17421 0 79300 -374.17422 -374.17422 -0.82442605 -0.96274161 -1.0417238 -0.4688127 -374.17422 0 79400 -374.17422 -374.17422 0.14118277 0.32224305 0.17935166 -0.078046409 -374.17422 0 79500 -374.17422 -374.17422 0.026848546 0.0065065204 0.048047992 0.025991124 -374.17422 0 79600 -374.17422 -374.17422 0.0061179081 0.0037564666 -0.0016520255 0.016249283 -374.17422 0 79700 -374.17422 -374.17422 0.0002333872 -0.00034130515 0.00025925442 0.00078221234 -374.17422 0 79800 -374.17422 -374.17422 6.7546059e-09 8.6907846e-09 -4.6490928e-08 5.8063961e-08 -374.17422 0 79874 -374.17422 -374.17422 -3.6063777e-09 -6.6750435e-09 -1.2098605e-08 7.9545151e-09 -374.17422 0 Loop time of 1.04716 on 1 procs for 867 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 = -374.166990706 -374.174219345 -374.174219345 Force two-norm initial, final = 0.809822 2.17924e-11 Force max component initial, final = 0.527431 1.59901e-11 Final line search alpha, max atom move = 1 1.59901e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95053 | 0.95053 | 0.95053 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02219 | 0.02219 | 0.02219 | 0.0 | 2.12 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.11 Other | | 0.07314 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79874 -374.10025 -374.10025 262.28452 59.436715 398.75416 328.6627 -374.10025 0 79900 -374.10589 -374.10589 -18.468286 50.384285 -69.25506 -36.534084 -374.10589 0 80000 -374.1066 -374.1066 -2.1496266 16.927016 -10.556256 -12.819639 -374.1066 0 80100 -374.10665 -374.10665 0.21860876 1.3355026 2.1332933 -2.8129696 -374.10665 0 80200 -374.10666 -374.10666 6.0173787 1.9394472 5.7817511 10.330938 -374.10666 0 80300 -374.10666 -374.10666 0.028520761 -0.16865571 0.2180038 0.036214194 -374.10666 0 80398 -374.10666 -374.10666 0.0050453784 0.0044329107 0.0071690338 0.0035341906 -374.10666 0 Loop time of 0.652653 on 1 procs for 524 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.10025112 -374.10665712 -374.10665712 Force two-norm initial, final = 0.760106 1.43264e-05 Force max component initial, final = 0.527005 9.47934e-06 Final line search alpha, max atom move = 1 9.47934e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56955 | 0.56955 | 0.56955 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012037 | 0.012037 | 0.012037 | 0.0 | 1.84 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.11 Other | | 0.07024 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 152.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80398 -374.04192 -374.04192 273.0414 102.06746 397.31533 319.74141 -374.04192 0 80400 -374.04254 -374.04254 -51.079807 274.05752 -269.31967 -157.97727 -374.04254 0 80500 -374.04821 -374.04821 21.919857 1.6719615 31.023534 33.064076 -374.04821 0 80600 -374.04833 -374.04833 1.0318391 0.74306279 2.2742838 0.078170682 -374.04833 0 80700 -374.04835 -374.04835 -0.60935598 -3.4954236 1.5586766 0.10867907 -374.04835 0 80800 -374.04835 -374.04835 8.1051153e-05 0.0031628568 -0.0061987926 0.0032790892 -374.04835 0 80900 -374.04835 -374.04835 -0.00016141764 -3.1443021e-05 -0.00024849553 -0.00020431437 -374.04835 0 81000 -374.04835 -374.04835 -6.3332945e-07 -2.5378742e-07 -6.7838713e-07 -9.678138e-07 -374.04835 0 81100 -374.04835 -374.04835 1.2055373e-09 1.458275e-09 -8.6234876e-10 3.0206856e-09 -374.04835 0 81152 -374.04835 -374.04835 -5.4799662e-09 -6.5939304e-09 -4.8177577e-09 -5.0282105e-09 -374.04835 0 Loop time of 0.935569 on 1 procs for 754 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 = -374.041921706 -374.048353314 -374.048353314 Force two-norm initial, final = 0.757557 1.30471e-11 Force max component initial, final = 0.525364 8.72552e-12 Final line search alpha, max atom move = 1 8.72552e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83538 | 0.83538 | 0.83538 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017189 | 0.017189 | 0.017189 | 0.0 | 1.84 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.11 Other | | 0.08183 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17624 ave 17624 max 17624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17624 Ave neighs/atom = 151.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81152 -373.99317 -373.99317 281.20022 142.72439 393.09493 307.78135 -373.99317 0 81200 -373.99861 -373.99861 -16.003721 61.087777 -75.824803 -33.274136 -373.99861 0 81300 -373.99965 -373.99965 4.3361066 -5.635664 -6.1721705 24.816154 -373.99965 0 81400 -373.9997 -373.9997 2.2186982 7.8235018 4.3778033 -5.5452105 -373.9997 0 81500 -373.99971 -373.99971 0.34932726 -0.45785583 1.0145132 0.49132444 -373.99971 0 81600 -373.99971 -373.99971 -0.0018603194 -0.0069050732 0.0032723536 -0.0019482385 -373.99971 0 81667 -373.99971 -373.99971 8.8966103e-05 0.00046800993 0.000207242 -0.00040835362 -373.99971 0 Loop time of 0.596075 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -373.993169134 -373.999709268 -373.999709268 Force two-norm initial, final = 0.753666 9.01174e-07 Force max component initial, final = 0.520092 6.19684e-07 Final line search alpha, max atom move = 1 6.19684e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54227 | 0.54227 | 0.54227 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011402 | 0.011402 | 0.011402 | 0.0 | 1.91 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.10 Other | | 0.04167 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17608 ave 17608 max 17608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17608 Ave neighs/atom = 151.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81667 -373.95405 -373.95405 245.23293 100.89761 350.7393 284.06189 -373.95405 0 81700 -373.95903 -373.95903 24.936867 1.2567233 21.233437 52.320442 -373.95903 0 81800 -373.96093 -373.96093 10.340849 -32.920979 64.304568 -0.36104255 -373.96093 0 81900 -373.96131 -373.96131 -29.585018 -54.214864 -18.384951 -16.155238 -373.96131 0 82000 -373.96145 -373.96145 19.093871 2.6069216 38.516847 16.157843 -373.96145 0 82100 -373.96165 -373.96165 11.664108 -18.606592 34.661859 18.937056 -373.96165 0 82200 -373.96928 -373.96928 -19.921411 -40.4862 -12.856341 -6.4216918 -373.96928 0 82300 -373.96955 -373.96955 -0.29080279 -0.40591377 0.51666011 -0.9831547 -373.96955 0 82400 -373.96956 -373.96956 -0.02658294 0.015178309 -0.60536011 0.51043298 -373.96956 0 82500 -373.96956 -373.96956 0.29856288 0.53853046 -0.10683545 0.46399363 -373.96956 0 82600 -373.96956 -373.96956 -0.0064777502 0.18352906 -0.1725329 -0.030429413 -373.96956 0 82700 -373.96956 -373.96956 -0.00034452913 0.022307796 0.0055933395 -0.028934723 -373.96956 0 82800 -373.96956 -373.96956 0.00057822897 0.00023970689 0.0012114645 0.00028351552 -373.96956 0 82866 -373.96956 -373.96956 -1.2289661e-06 -1.2262215e-05 2.0605325e-05 -1.2030008e-05 -373.96956 0 Loop time of 1.38466 on 1 procs for 1199 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -373.954045191 -373.969561691 -373.969561691 Force two-norm initial, final = 0.679011 3.93655e-08 Force max component initial, final = 0.464375 2.73685e-08 Final line search alpha, max atom move = 1 2.73685e-08 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2452 | 1.2452 | 1.2452 | 0.0 | 89.93 Neigh | 0.013484 | 0.013484 | 0.013484 | 0.0 | 0.97 Comm | 0.028129 | 0.028129 | 0.028129 | 0.0 | 2.03 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.11 Other | | 0.09606 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17272 ave 17272 max 17272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17272 Ave neighs/atom = 148.897 Neighbor list builds = 27 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82866 -373.9533 -373.9533 224.60899 152.02802 316.07156 205.72739 -373.9533 0 82900 -373.95752 -373.95752 4.3327868 -7.1545659 -3.7947866 23.947713 -373.95752 0 83000 -373.9585 -373.9585 16.436401 -26.735025 44.615475 31.428753 -373.9585 0 83100 -373.95864 -373.95864 1.4442638 0.071923787 2.3373546 1.923513 -373.95864 0 83200 -373.95865 -373.95865 1.2950583 0.34969036 -0.29702025 3.8325049 -373.95865 0 83300 -373.95865 -373.95865 0.041073197 0.052672216 0.041667989 0.028879386 -373.95865 0 83400 -373.95865 -373.95865 0.051647106 0.0082763323 0.075434346 0.071230639 -373.95865 0 83492 -373.95865 -373.95865 0.0022686032 -0.0033626869 0.0065221892 0.0036463072 -373.95865 0 Loop time of 0.68815 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -373.953295869 -373.958651528 -373.958651528 Force two-norm initial, final = 0.600098 1.10588e-05 Force max component initial, final = 0.419596 8.66446e-06 Final line search alpha, max atom move = 1 8.66446e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62626 | 0.62626 | 0.62626 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013355 | 0.013355 | 0.013355 | 0.0 | 1.94 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.10 Other | | 0.04773 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17564 ave 17564 max 17564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17564 Ave neighs/atom = 151.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83492 -373.94969 -373.94969 210.16085 148.83579 307.76418 173.88259 -373.94969 0 83500 -373.9528 -373.9528 -254.37165 -262.76608 -226.68937 -273.65952 -373.9528 0 83600 -373.95425 -373.95425 5.1672157 9.0583 4.2228804 2.2204666 -373.95425 0 83700 -373.95443 -373.95443 2.7736428 3.1291379 1.624839 3.5669516 -373.95443 0 83800 -373.95443 -373.95443 0.18843338 0.33757354 0.41805454 -0.19032795 -373.95443 0 83900 -373.95443 -373.95443 7.3115464e-05 -0.0023764389 0.0028881983 -0.00029241299 -373.95443 0 84000 -373.95443 -373.95443 -0.00072241964 -0.00079801646 -0.00088685094 -0.00048239151 -373.95443 0 84100 -373.95443 -373.95443 1.5929201e-06 -1.6607864e-07 2.027814e-06 2.9170249e-06 -373.95443 0 84200 -373.95443 -373.95443 -3.5592965e-08 3.0060155e-08 -1.9157286e-08 -1.1768176e-07 -373.95443 0 84293 -373.95443 -373.95443 3.0309384e-10 -3.5767042e-09 3.3190386e-09 1.1669472e-09 -373.95443 0 Loop time of 0.894292 on 1 procs for 801 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 = -373.949693087 -373.954430781 -373.954430781 Force two-norm initial, final = 0.568357 8.18046e-12 Force max component initial, final = 0.408859 4.75385e-12 Final line search alpha, max atom move = 1 4.75385e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81432 | 0.81432 | 0.81432 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017231 | 0.017231 | 0.017231 | 0.0 | 1.93 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.11 Other | | 0.0616 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17532 ave 17532 max 17532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17532 Ave neighs/atom = 151.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84293 -373.95137 -373.95137 161.31333 118.00386 244.7108 121.22531 -373.95137 0 84300 -373.95398 -373.95398 -44.189244 -30.379085 -85.105926 -17.082719 -373.95398 0 84400 -373.95509 -373.95509 1.0215957 -2.3349068 -0.91376474 6.3134587 -373.95509 0 84500 -373.95512 -373.95512 -4.3140717 3.1347342 5.4354188 -21.512368 -373.95512 0 84600 -373.95512 -373.95512 -0.1586826 -0.084239469 0.24063492 -0.63244325 -373.95512 0 84700 -373.95512 -373.95512 0.00060628503 0.0040303895 -0.00096358598 -0.0012479485 -373.95512 0 84727 -373.95512 -373.95512 -4.340051e-06 0.00068603138 -0.001377755 0.00067870351 -373.95512 0 Loop time of 0.509364 on 1 procs for 434 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 = -373.951369682 -373.955122357 -373.955122357 Force two-norm initial, final = 0.463272 2.27149e-06 Force max component initial, final = 0.32529 1.8322e-06 Final line search alpha, max atom move = 1 1.8322e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46328 | 0.46328 | 0.46328 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097096 | 0.0097096 | 0.0097096 | 0.0 | 1.91 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.10 Other | | 0.03574 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17500 ave 17500 max 17500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17500 Ave neighs/atom = 150.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84727 -373.95643 -373.95643 112.69716 82.415913 170.50181 85.173755 -373.95643 0 84800 -373.95978 -373.95978 -6.9648565 38.8163 -42.638631 -17.072238 -373.95978 0 84900 -373.95998 -373.95998 -6.5887399 -1.6459868 -7.5621897 -10.558043 -373.95998 0 85000 -373.95999 -373.95999 0.69210616 -0.87575165 3.5006493 -0.54857918 -373.95999 0 85100 -373.95999 -373.95999 -0.0013859776 -0.003529997 -0.010315243 0.0096873069 -373.95999 0 85200 -373.95999 -373.95999 0.00012716185 0.00010604689 0.00012260575 0.00015283292 -373.95999 0 85289 -373.95999 -373.95999 -2.5102741e-06 -1.7675446e-06 -3.8073888e-06 -1.9558888e-06 -373.95999 0 Loop time of 0.644959 on 1 procs for 562 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 = -373.956430377 -373.959992218 -373.959992218 Force two-norm initial, final = 0.36225 6.32721e-09 Force max component initial, final = 0.226734 5.06506e-09 Final line search alpha, max atom move = 1 5.06506e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58535 | 0.58535 | 0.58535 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012572 | 0.012572 | 0.012572 | 0.0 | 1.95 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.13 Other | | 0.04608 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17484 ave 17484 max 17484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17484 Ave neighs/atom = 150.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85289 -373.96517 -373.96517 81.094658 62.242754 125.9979 55.043319 -373.96517 0 85300 -373.9679 -373.9679 24.538955 -27.996775 63.392529 38.221112 -373.9679 0 85400 -373.96854 -373.96854 8.8822204 -41.039097 11.187648 56.498111 -373.96854 0 85500 -373.96868 -373.96868 -0.72100369 -0.95038779 -0.89124122 -0.32138205 -373.96868 0 85600 -373.96868 -373.96868 -0.39761305 -0.067052734 -0.45605827 -0.66972815 -373.96868 0 85700 -373.96868 -373.96868 -0.060600193 0.59595199 -0.62446643 -0.15328613 -373.96868 0 85800 -373.96868 -373.96868 -0.0037128304 0.0016172514 -0.0066740291 -0.0060817135 -373.96868 0 85900 -373.96868 -373.96868 -0.00031704029 0.00060602771 -0.00042644129 -0.0011307073 -373.96868 0 86000 -373.96868 -373.96868 -0.00019143654 -0.00014622683 -0.00023381472 -0.00019426806 -373.96868 0 86094 -373.96868 -373.96868 -1.1623244e-09 -1.0422598e-08 -1.7603683e-09 8.6959935e-09 -373.96868 0 Loop time of 1.02086 on 1 procs for 805 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -373.965174202 -373.968680567 -373.968680567 Force two-norm initial, final = 0.304943 2.84297e-11 Force max component initial, final = 0.1676 1.38644e-11 Final line search alpha, max atom move = 1 1.38644e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9136 | 0.9136 | 0.9136 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030965 | 0.030965 | 0.030965 | 0.0 | 3.03 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.10 Other | | 0.0751 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17480 ave 17480 max 17480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17480 Ave neighs/atom = 150.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86094 -373.97804 -373.97804 64.461672 54.07139 109.77499 29.538639 -373.97804 0 86100 -373.98043 -373.98043 1.2662565 24.672849 -10.730107 -10.143972 -373.98043 0 86200 -373.98141 -373.98141 1.121647 1.3762564 -3.0245617 5.0132463 -373.98141 0 86300 -373.98156 -373.98156 -2.3909251 1.892806 -6.2751861 -2.7903953 -373.98156 0 86400 -373.98157 -373.98157 -0.54719386 -0.25671195 -0.29089761 -1.093972 -373.98157 0 86500 -373.98157 -373.98157 0.28004641 -0.071780195 0.1733303 0.73858913 -373.98157 0 86600 -373.98157 -373.98157 -0.0054087203 -0.016830003 0.01946152 -0.018857678 -373.98157 0 86700 -373.98157 -373.98157 0.0044398105 -0.00018886577 0.0025018283 0.011006469 -373.98157 0 86800 -373.98157 -373.98157 0.0093687139 0.0079260379 0.01128949 0.0088906137 -373.98157 0 86806 -373.98157 -373.98157 5.7057529e-05 0.00013574862 6.5704908e-05 -3.0280935e-05 -373.98157 0 Loop time of 0.860882 on 1 procs for 712 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 = -373.978039778 -373.981567962 -373.981567962 Force two-norm initial, final = 0.281339 1.15864e-06 Force max component initial, final = 0.146056 3.68245e-07 Final line search alpha, max atom move = 1 3.68245e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7828 | 0.7828 | 0.7828 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016292 | 0.016292 | 0.016292 | 0.0 | 1.89 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.10 Other | | 0.06074 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17456 ave 17456 max 17456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17456 Ave neighs/atom = 150.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86806 -373.99549 -373.99549 49.444403 47.556906 96.232531 4.543771 -373.99549 0 86900 -373.9989 -373.9989 12.484017 21.616467 13.351565 2.4840172 -373.9989 0 87000 -373.99907 -373.99907 3.4133406 -0.42745875 4.1653672 6.5021133 -373.99907 0 87100 -373.99908 -373.99908 -0.0077246559 -0.026323883 0.0026303292 0.00051958562 -373.99908 0 87194 -373.99908 -373.99908 -0.0011205629 -0.00077706058 -0.0012943382 -0.00129029 -373.99908 0 Loop time of 0.468536 on 1 procs for 388 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 = -373.995489606 -373.999075442 -373.999075442 Force two-norm initial, final = 0.264775 2.73395e-06 Force max component initial, final = 0.128068 1.72319e-06 Final line search alpha, max atom move = 1 1.72319e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42662 | 0.42662 | 0.42662 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089281 | 0.0089281 | 0.0089281 | 0.0 | 1.91 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.12 Other | | 0.03235 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17444 ave 17444 max 17444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17444 Ave neighs/atom = 150.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87194 -374.01792 -374.01792 32.210226 39.565188 82.79082 -25.725329 -374.01792 0 87200 -374.02023 -374.02023 10.095689 94.374632 -88.811844 24.724279 -374.02023 0 87300 -374.02134 -374.02134 6.4422348 14.187623 0.50191668 4.637165 -374.02134 0 87400 -374.02141 -374.02141 8.6428851 4.5661664 14.088211 7.274278 -374.02141 0 87500 -374.02144 -374.02144 -1.1001131 -0.83797384 -1.5236917 -0.93867387 -374.02144 0 87600 -374.02144 -374.02144 -1.3763005e-06 0.00044223967 0.0010932185 -0.0015395871 -374.02144 0 87700 -374.02144 -374.02144 5.2463571e-06 -1.0694656e-06 9.0531116e-06 7.7554251e-06 -374.02144 0 87702 -374.02144 -374.02144 1.3415693e-07 6.7567145e-07 -4.6812527e-07 1.9492462e-07 -374.02144 0 Loop time of 0.584738 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 = -374.017921225 -374.021438698 -374.021438698 Force two-norm initial, final = 0.253044 3.03137e-09 Force max component initial, final = 0.110206 1.12452e-09 Final line search alpha, max atom move = 1 1.12452e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53108 | 0.53108 | 0.53108 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011472 | 0.011472 | 0.011472 | 0.0 | 1.96 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10 Other | | 0.04146 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17428 ave 17428 max 17428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17428 Ave neighs/atom = 150.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87702 -374.0451 -374.0451 17.943402 39.727405 71.386437 -57.283634 -374.0451 0 87800 -374.04846 -374.04846 20.467189 -4.9570665 55.248039 11.110594 -374.04846 0 87900 -374.0485 -374.0485 -2.3607258 0.20113803 -4.3412608 -2.9420545 -374.0485 0 88000 -374.0485 -374.0485 -0.55075773 -0.65763039 -0.011578769 -0.98306402 -374.0485 0 88100 -374.0485 -374.0485 -0.86994582 -0.40965931 -1.8543827 -0.34579541 -374.0485 0 88200 -374.0485 -374.0485 0.094183121 0.034725765 0.20932787 0.038495726 -374.0485 0 88300 -374.0485 -374.0485 0.0004025297 0.0012545001 -0.00019853205 0.00015162107 -374.0485 0 88312 -374.0485 -374.0485 4.0000361e-05 -0.00021056845 0.00032678882 3.7807146e-06 -374.0485 0 Loop time of 0.648164 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 = -374.045095279 -374.048502231 -374.048502231 Force two-norm initial, final = 0.251815 8.60279e-07 Force max component initial, final = 0.095044 4.35216e-07 Final line search alpha, max atom move = 1 4.35216e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5876 | 0.5876 | 0.5876 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014556 | 0.014556 | 0.014556 | 0.0 | 2.25 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.11 Other | | 0.04519 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2743 ave 2743 max 2743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17424 ave 17424 max 17424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17424 Ave neighs/atom = 150.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88312 -374.07671 -374.07671 2.7172513 35.624394 61.261707 -88.734346 -374.07671 0 88400 -374.07991 -374.07991 -7.8107451 -7.3280005 -7.5381808 -8.566054 -374.07991 0 88500 -374.08002 -374.08002 4.0472658 4.5885269 3.9604956 3.5927748 -374.08002 0 88600 -374.08002 -374.08002 0.14309057 0.13271122 0.25007726 0.046483241 -374.08002 0 88700 -374.08002 -374.08002 -0.13338953 -0.08941883 -0.059337928 -0.25141182 -374.08002 0 88761 -374.08002 -374.08002 -0.00050784275 -0.00084087397 -0.00011580623 -0.00056684805 -374.08002 0 Loop time of 0.488957 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.076714921 -374.080019402 -374.080019402 Force two-norm initial, final = 0.257848 4.57722e-06 Force max component initial, final = 0.11816 1.38212e-06 Final line search alpha, max atom move = 1 1.38212e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44425 | 0.44425 | 0.44425 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096602 | 0.0096602 | 0.0096602 | 0.0 | 1.98 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.11 Other | | 0.03446 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2743 ave 2743 max 2743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17408 ave 17408 max 17408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17408 Ave neighs/atom = 150.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88761 -374.11218 -374.11218 -24.093854 5.6051245 48.049019 -125.93571 -374.11218 0 88800 -374.11511 -374.11511 -5.7093608 10.917789 15.589015 -43.634886 -374.11511 0 88900 -374.11529 -374.11529 1.6596937 -2.3793458 6.9421424 0.41628452 -374.11529 0 89000 -374.11532 -374.11532 -1.7957042 -0.22240866 -3.5926572 -1.5720467 -374.11532 0 89100 -374.11532 -374.11532 -0.11564256 -0.20974458 0.089515142 -0.22669823 -374.11532 0 89200 -374.11532 -374.11532 -0.0091174034 -0.0029758885 -0.025470714 0.001094392 -374.11532 0 89276 -374.11532 -374.11532 -0.0049321481 -0.0049895274 -0.0013419944 -0.0084649224 -374.11532 0 Loop time of 0.563577 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.112180353 -374.115315861 -374.115315861 Force two-norm initial, final = 0.269924 1.32775e-05 Force max component initial, final = 0.167714 1.12763e-05 Final line search alpha, max atom move = 1 1.12763e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51276 | 0.51276 | 0.51276 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010871 | 0.010871 | 0.010871 | 0.0 | 1.93 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.10 Other | | 0.03926 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2736 ave 2736 max 2736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17400 ave 17400 max 17400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17400 Ave neighs/atom = 150 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89276 -374.1506 -374.1506 -47.021905 -17.512245 35.648356 -159.20183 -374.1506 0 89300 -374.15337 -374.15337 -67.423128 -24.0178 -147.84099 -30.410595 -374.15337 0 89400 -374.15363 -374.15363 1.9339256 0.89947547 1.921115 2.9811864 -374.15363 0 89500 -374.15364 -374.15364 -1.9025016 -3.8170918 1.1914582 -3.0818712 -374.15364 0 89600 -374.15364 -374.15364 -0.029036841 -0.1107914 0.08570051 -0.062019638 -374.15364 0 89700 -374.15364 -374.15364 -0.0013043298 -0.0022544363 0.00091822049 -0.0025767735 -374.15364 0 89800 -374.15364 -374.15364 -8.1267073e-05 -8.2617432e-05 -7.6306741e-05 -8.4877047e-05 -374.15364 0 89900 -374.15364 -374.15364 1.3626323e-07 4.2714467e-07 1.05217e-07 -1.2357199e-07 -374.15364 0 90000 -374.15364 -374.15364 -6.6437333e-09 -8.4707185e-09 -3.8426989e-09 -7.6177824e-09 -374.15364 0 90019 -374.15364 -374.15364 -6.8576751e-09 -4.3668123e-09 -7.2831444e-09 -8.9230686e-09 -374.15364 0 Loop time of 0.858439 on 1 procs for 743 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 = -374.150604657 -374.153644537 -374.153644537 Force two-norm initial, final = 0.292814 1.79435e-11 Force max component initial, final = 0.212016 1.18866e-11 Final line search alpha, max atom move = 1 1.18866e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78035 | 0.78035 | 0.78035 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016696 | 0.016696 | 0.016696 | 0.0 | 1.94 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.11 Other | | 0.06031 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17400 ave 17400 max 17400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17400 Ave neighs/atom = 150 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90019 -374.19146 -374.19146 -66.306545 -34.621795 23.854555 -188.1524 -374.19146 0 90100 -374.19443 -374.19443 4.3323944 -3.6075391 27.659313 -11.054591 -374.19443 0 90200 -374.19453 -374.19453 -6.515974 -0.23725778 -11.45728 -7.8533844 -374.19453 0 90300 -374.19454 -374.19454 0.063275698 -0.22236343 0.66427102 -0.25208049 -374.19454 0 90400 -374.19454 -374.19454 0.11461031 0.12342724 0.10923445 0.11116925 -374.19454 0 90500 -374.19454 -374.19454 0.046483302 0.03231409 0.047691307 0.059444509 -374.19454 0 90600 -374.19454 -374.19454 0.064495736 0.025664001 0.10129452 0.066528688 -374.19454 0 90700 -374.19454 -374.19454 0.0022062253 -0.021452385 0.024118456 0.003952605 -374.19454 0 90800 -374.19454 -374.19454 -0.00034569733 -0.0002912085 -0.00036555715 -0.00038032632 -374.19454 0 90900 -374.19454 -374.19454 -1.5020402e-08 -1.259856e-08 1.5321251e-08 -4.7783897e-08 -374.19454 0 Loop time of 1.11355 on 1 procs for 881 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 = -374.191459337 -374.19453901 -374.19453901 Force two-norm initial, final = 0.319 2.13634e-10 Force max component initial, final = 0.25055 6.36466e-11 Final line search alpha, max atom move = 1 6.36466e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028249 | 0.028249 | 0.028249 | 0.0 | 2.54 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.11 Other | | 0.08274 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17392 ave 17392 max 17392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17392 Ave neighs/atom = 149.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90900 -374.23449 -374.23449 -82.323034 -47.160526 12.155121 -211.9637 -374.23449 0 91000 -374.23753 -374.23753 -7.1278641 -9.3285258 -2.0486798 -10.006387 -374.23753 0 91100 -374.23765 -374.23765 3.0717794 7.5628396 6.7656609 -5.1131623 -374.23765 0 91200 -374.23765 -374.23765 -0.0061436845 0.017795822 0.033903761 -0.070130636 -374.23765 0 91253 -374.23765 -374.23765 -0.0009443828 -0.046615932 0.0014840793 0.042298705 -374.23765 0 Loop time of 0.615371 on 1 procs for 353 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 = -374.234485164 -374.237652959 -374.237652959 Force two-norm initial, final = 0.343884 8.46599e-05 Force max component initial, final = 0.282202 6.20272e-05 Final line search alpha, max atom move = 1 6.20272e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57103 | 0.57103 | 0.57103 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082326 | 0.0082326 | 0.0082326 | 0.0 | 1.34 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.07 Other | | 0.0356 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17396 ave 17396 max 17396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17396 Ave neighs/atom = 149.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91253 -374.27928 -374.27928 -96.444587 -57.737648 1.126623 -232.72274 -374.27928 0 91300 -374.28224 -374.28224 1.2554998 -2.4161132 13.439827 -7.257214 -374.28224 0 91400 -374.28244 -374.28244 8.1601012 10.106993 6.3626559 8.0106547 -374.28244 0 91500 -374.28246 -374.28246 -0.12035534 -0.14637925 -0.055556943 -0.15912985 -374.28246 0 91600 -374.28246 -374.28246 0.1233002 0.05083509 0.27086588 0.048199619 -374.28246 0 91700 -374.28246 -374.28246 -2.9459437e-05 -8.9858969e-05 0.00043364888 -0.00043216822 -374.28246 0 91746 -374.28246 -374.28246 -3.3682982e-06 -7.191295e-05 3.0189102e-05 3.1618953e-05 -374.28246 0 Loop time of 0.604049 on 1 procs for 493 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 = -374.279278855 -374.282461475 -374.282461475 Force two-norm initial, final = 0.367296 1.14106e-07 Force max component initial, final = 0.309756 9.56569e-08 Final line search alpha, max atom move = 1 9.56569e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55224 | 0.55224 | 0.55224 | 0.0 | 91.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011106 | 0.011106 | 0.011106 | 0.0 | 1.84 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.10 Other | | 0.03998 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17396 ave 17396 max 17396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17396 Ave neighs/atom = 149.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91746 -374.32516 -374.32516 -108.38284 -67.23688 -8.6561986 -249.25544 -374.32516 0 91800 -374.32818 -374.32818 57.919503 37.014515 99.637911 37.106084 -374.32818 0 91900 -374.32834 -374.32834 -10.313143 2.7769868 -22.102436 -11.61398 -374.32834 0 92000 -374.32835 -374.32835 -2.3971727 -1.8946024 -1.7147395 -3.5821762 -374.32835 0 92100 -374.32835 -374.32835 -0.59183434 0.22506676 -1.872622 -0.12794782 -374.32835 0 92200 -374.32835 -374.32835 -0.087877131 -0.046694414 -0.14678759 -0.070149389 -374.32835 0 92300 -374.32835 -374.32835 -0.092105008 -0.015714442 -0.16389708 -0.096703502 -374.32835 0 92400 -374.32835 -374.32835 -0.024141207 0.0025954347 -0.0306269 -0.044392156 -374.32835 0 92498 -374.32835 -374.32835 0.00010714515 0.00028750739 0.00011803071 -8.4102663e-05 -374.32835 0 Loop time of 1.02938 on 1 procs for 752 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 = -374.325161613 -374.328351569 -374.328351569 Force two-norm initial, final = 0.386974 6.37537e-07 Force max component initial, final = 0.331665 3.82311e-07 Final line search alpha, max atom move = 1 3.82311e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91544 | 0.91544 | 0.91544 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033026 | 0.033026 | 0.033026 | 0.0 | 3.21 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.10 Other | | 0.07975 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17416 ave 17416 max 17416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17416 Ave neighs/atom = 150.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92498 -374.37153 -374.37153 -115.38633 -72.041178 -16.941114 -257.17671 -374.37153 0 92500 -374.37166 -374.37166 -43.758976 -27.048909 -145.85901 41.630988 -374.37166 0 92600 -374.37464 -374.37464 -7.4986851 -3.2688675 -10.408048 -8.8191398 -374.37464 0 92700 -374.3747 -374.3747 1.0864991 0.26917977 3.0499181 -0.059600477 -374.3747 0 92800 -374.37471 -374.37471 1.2971242 1.1241261 0.5348132 2.2324333 -374.37471 0 92900 -374.37471 -374.37471 0.0033927509 -0.018220559 -0.11207858 0.1404774 -374.37471 0 93000 -374.37471 -374.37471 -4.0467057e-05 -2.1648317e-06 0.00010951744 -0.00022875378 -374.37471 0 93100 -374.37471 -374.37471 -1.7465872e-08 8.8602834e-07 -3.0985121e-07 -6.2857474e-07 -374.37471 0 93200 -374.37471 -374.37471 -5.0252065e-09 -3.7649888e-09 -5.9664215e-09 -5.3442092e-09 -374.37471 0 93201 -374.37471 -374.37471 9.2412266e-10 -4.3758833e-09 8.2973748e-09 -1.1491235e-09 -374.37471 0 Loop time of 0.826102 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.371532951 -374.374705547 -374.374705547 Force two-norm initial, final = 0.396115 1.43031e-11 Force max component initial, final = 0.3421 1.10347e-11 Final line search alpha, max atom move = 1 1.10347e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74944 | 0.74944 | 0.74944 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016433 | 0.016433 | 0.016433 | 0.0 | 1.99 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.11 Other | | 0.05916 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17420 ave 17420 max 17420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17420 Ave neighs/atom = 150.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93201 -374.41774 -374.41774 -127.4709 -94.292682 -23.159745 -264.96027 -374.41774 0 93300 -374.42079 -374.42079 -2.4734718 10.309103 1.0597052 -18.789224 -374.42079 0 93400 -374.42085 -374.42085 0.45738543 0.53943172 0.19664184 0.63608275 -374.42085 0 93500 -374.42086 -374.42086 0.040351861 -0.029042414 0.049878632 0.10021937 -374.42086 0 93600 -374.42086 -374.42086 -5.7659606e-05 -0.00013925573 0.00016675935 -0.00020048244 -374.42086 0 93659 -374.42086 -374.42086 2.9941392e-08 -6.6198571e-07 1.4410738e-06 -6.8926393e-07 -374.42086 0 Loop time of 0.571033 on 1 procs for 458 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 = -374.417742857 -374.420856803 -374.420856803 Force two-norm initial, final = 0.411556 2.75908e-09 Force max component initial, final = 0.352346 1.91582e-09 Final line search alpha, max atom move = 1 1.91582e-09 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5212 | 0.5212 | 0.5212 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01052 | 0.01052 | 0.01052 | 0.0 | 1.84 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.10 Other | | 0.03866 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17416 ave 17416 max 17416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17416 Ave neighs/atom = 150.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93659 -374.46262 -374.46262 -149.28716 -143.5398 -28.273576 -276.04809 -374.46262 0 93700 -374.46537 -374.46537 -13.201407 3.4461678 -24.484855 -18.565532 -374.46537 0 93800 -374.46564 -374.46564 -7.5993879 0.14485982 -7.3087498 -15.634274 -374.46564 0 93900 -374.46566 -374.46566 0.10678303 0.14271115 0.03542344 0.14221451 -374.46566 0 94000 -374.46566 -374.46566 0.26990145 0.26388739 0.34494999 0.20086698 -374.46566 0 94100 -374.46566 -374.46566 -0.00028818071 0.0029791703 -0.0052034668 0.0013597543 -374.46566 0 94200 -374.46566 -374.46566 -1.9339241e-05 5.761054e-05 -2.9043533e-05 -8.658473e-05 -374.46566 0 94300 -374.46566 -374.46566 -5.6868031e-06 -6.3504319e-06 -7.1916221e-06 -3.5183554e-06 -374.46566 0 94363 -374.46566 -374.46566 -1.0902392e-08 -1.257472e-07 6.1162414e-08 3.1877605e-08 -374.46566 0 Loop time of 0.862442 on 1 procs for 704 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 = -374.462621018 -374.465656111 -374.465656111 Force two-norm initial, final = 0.446278 2.01935e-10 Force max component initial, final = 0.366966 1.67063e-10 Final line search alpha, max atom move = 1 1.67063e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76806 | 0.76806 | 0.76806 | 0.0 | 89.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015856 | 0.015856 | 0.015856 | 0.0 | 1.84 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.10 Other | | 0.07749 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17432 ave 17432 max 17432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17432 Ave neighs/atom = 150.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94363 -374.50551 -374.50551 -150.37085 -141.88785 -32.469487 -276.75521 -374.50551 0 94400 -374.50819 -374.50819 -26.411907 7.2356562 -56.858892 -29.612485 -374.50819 0 94500 -374.50849 -374.50849 3.9849602 10.290611 7.6945099 -6.0302406 -374.50849 0 94600 -374.50852 -374.50852 0.17120416 0.42327434 -0.22416747 0.3145056 -374.50852 0 94700 -374.50852 -374.50852 -0.016758589 -0.045759107 -0.024693906 0.020177246 -374.50852 0 94800 -374.50852 -374.50852 6.1112897e-05 0.00061114438 -0.00052667843 9.8872741e-05 -374.50852 0 94817 -374.50852 -374.50852 5.2029664e-05 -3.4223922e-05 -0.00028183633 0.00047214924 -374.50852 0 Loop time of 0.534859 on 1 procs for 454 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 = -374.505509056 -374.508516702 -374.508516702 Force two-norm initial, final = 0.445225 7.37231e-07 Force max component initial, final = 0.367766 6.27529e-07 Final line search alpha, max atom move = 1 6.27529e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48662 | 0.48662 | 0.48662 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010289 | 0.010289 | 0.010289 | 0.0 | 1.92 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.11 Other | | 0.03727 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17424 ave 17424 max 17424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17424 Ave neighs/atom = 150.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94817 -374.54602 -374.54602 -150.93883 -143.05243 -33.454776 -276.30929 -374.54602 0 94900 -374.54893 -374.54893 -7.331014 14.142001 -20.712934 -15.422109 -374.54893 0 95000 -374.54901 -374.54901 0.98742873 2.0391436 -0.83172403 1.7548666 -374.54901 0 95100 -374.54902 -374.54902 0.35618656 0.46274279 0.27460866 0.33120824 -374.54902 0 95200 -374.54902 -374.54902 0.44092667 0.53610946 0.42804063 0.35862992 -374.54902 0 95300 -374.54902 -374.54902 -0.10831018 0.095276433 -0.25579696 -0.16440999 -374.54902 0 95400 -374.54902 -374.54902 -0.15259037 -0.32601384 -0.039941435 -0.091815846 -374.54902 0 95500 -374.54902 -374.54902 -0.2383249 -0.25186433 -0.46150644 -0.0016039202 -374.54902 0 95600 -374.54902 -374.54902 0.010060546 0.010473971 0.0070152438 0.012692423 -374.54902 0 95700 -374.54902 -374.54902 -9.1424624e-06 6.7574586e-05 -0.00016120641 6.6204433e-05 -374.54902 0 95800 -374.54902 -374.54902 -1.0382286e-05 1.0685281e-05 -9.5714179e-06 -3.2260721e-05 -374.54902 0 95900 -374.54902 -374.54902 4.0329731e-08 4.4052666e-07 -1.3368174e-07 -1.8585572e-07 -374.54902 0 95991 -374.54902 -374.54902 -8.1504172e-09 -9.3507397e-09 -7.977401e-09 -7.123111e-09 -374.54902 0 Loop time of 1.38101 on 1 procs for 1174 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 = -374.546018752 -374.549019265 -374.549019265 Force two-norm initial, final = 0.444416 2.03839e-11 Force max component initial, final = 0.367035 1.24136e-11 Final line search alpha, max atom move = 1 1.24136e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2366 | 1.2366 | 1.2366 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046409 | 0.046409 | 0.046409 | 0.0 | 3.36 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0015156 | 0.0015156 | 0.0015156 | 0.0 | 0.11 Other | | 0.09624 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17424 ave 17424 max 17424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17424 Ave neighs/atom = 150.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95991 -374.58384 -374.58384 -150.91619 -146.67712 -33.748315 -272.32312 -374.58384 0 96000 -374.58588 -374.58588 172.80272 167.23802 183.15369 168.01645 -374.58588 0 96100 -374.58681 -374.58681 19.662195 14.910312 7.8758513 36.200422 -374.58681 0 96200 -374.58685 -374.58685 1.1026126 0.51665231 1.4453302 1.3458552 -374.58685 0 96300 -374.58685 -374.58685 -0.20169058 -0.57952264 0.16754151 -0.19309062 -374.58685 0 96400 -374.58685 -374.58685 0.0065881675 0.0064530277 0.0038936506 0.0094178243 -374.58685 0 96500 -374.58685 -374.58685 8.2408472e-05 4.7635413e-05 5.224567e-05 0.00014734433 -374.58685 0 96600 -374.58685 -374.58685 -4.5200858e-08 5.642572e-08 1.3703506e-07 -3.2906335e-07 -374.58685 0 96648 -374.58685 -374.58685 -2.0577577e-09 -2.3238082e-09 -9.0126072e-10 -2.9482042e-09 -374.58685 0 Loop time of 0.810144 on 1 procs for 657 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.583842569 -374.586848377 -374.586848377 Force two-norm initial, final = 0.441373 5.55332e-12 Force max component initial, final = 0.361605 3.91548e-12 Final line search alpha, max atom move = 1 3.91548e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73073 | 0.73073 | 0.73073 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 1.91 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.10 Other | | 0.06301 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17440 ave 17440 max 17440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17440 Ave neighs/atom = 150.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96648 -374.61875 -374.61875 -150.21137 -150.60139 -33.965869 -266.06685 -374.61875 0 96700 -374.62158 -374.62158 -25.674916 -42.548235 -23.084106 -11.392408 -374.62158 0 96800 -374.62173 -374.62173 2.6601393 3.2072863 9.3769276 -4.6037961 -374.62173 0 96900 -374.62175 -374.62175 -0.34773009 -0.041198726 -0.65967561 -0.34231595 -374.62175 0 97000 -374.62175 -374.62175 -1.4829788 -4.5314053 0.9934572 -0.91098814 -374.62175 0 97100 -374.62175 -374.62175 -0.12927349 -0.329514 0.0059110914 -0.064217573 -374.62175 0 97200 -374.62175 -374.62175 -0.0034259972 -0.006219518 -0.0067120277 0.0026535542 -374.62175 0 97208 -374.62175 -374.62175 -0.0067406004 0.028255954 -0.020883107 -0.027594648 -374.62175 0 Loop time of 0.708153 on 1 procs for 560 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.618746191 -374.621750748 -374.621750748 Force two-norm initial, final = 0.43617 6.04512e-05 Force max component initial, final = 0.353165 3.74837e-05 Final line search alpha, max atom move = 1 3.74837e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63261 | 0.63261 | 0.63261 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012634 | 0.012634 | 0.012634 | 0.0 | 1.78 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.10 Other | | 0.06206 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17460 ave 17460 max 17460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17460 Ave neighs/atom = 150.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97208 -374.65051 -374.65051 -149.61688 -155.53847 -34.280653 -259.03151 -374.65051 0 97300 -374.65347 -374.65347 -1.5649276 -1.7892304 -0.041715432 -2.863837 -374.65347 0 97400 -374.65352 -374.65352 1.2010142 -6.3648275 5.7569122 4.2109578 -374.65352 0 97500 -374.65352 -374.65352 0.42655321 0.5500301 0.60808781 0.12154174 -374.65352 0 97600 -374.65352 -374.65352 -0.04344536 -0.037857065 -0.052654004 -0.039825011 -374.65352 0 97700 -374.65352 -374.65352 0.0023153749 0.01415274 -0.010777733 0.0035711182 -374.65352 0 97800 -374.65352 -374.65352 0.00032998758 1.757718e-05 0.00032228202 0.00065010355 -374.65352 0 97900 -374.65352 -374.65352 5.4935674e-06 1.0370582e-06 1.1801277e-05 3.6423672e-06 -374.65352 0 98000 -374.65352 -374.65352 3.0008605e-10 3.8701505e-08 -4.6512882e-08 8.7116348e-09 -374.65352 0 98090 -374.65352 -374.65352 -9.752766e-10 -2.4410967e-09 7.8765982e-11 -5.6349903e-10 -374.65352 0 Loop time of 1.22173 on 1 procs for 882 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 = -374.650511691 -374.65352387 -374.65352387 Force two-norm initial, final = 0.430891 5.14614e-12 Force max component initial, final = 0.343699 3.23712e-12 Final line search alpha, max atom move = 1 3.23712e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1152 | 1.1152 | 1.1152 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019968 | 0.019968 | 0.019968 | 0.0 | 1.63 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.09 Other | | 0.08533 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2714 ave 2714 max 2714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17444 ave 17444 max 17444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17444 Ave neighs/atom = 150.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98090 -374.67905 -374.67905 -158.64795 -186.34859 -34.460861 -255.13438 -374.67905 0 98100 -374.68124 -374.68124 -34.434456 99.069981 -12.220919 -190.15243 -374.68124 0 98200 -374.68203 -374.68203 7.1593162 4.7046361 7.554632 9.2186807 -374.68203 0 98300 -374.68206 -374.68206 0.15709704 0.048958447 0.34342537 0.078907293 -374.68206 0 98400 -374.68206 -374.68206 -0.42199752 -0.40379778 -0.3651759 -0.49701887 -374.68206 0 98500 -374.68206 -374.68206 0.00039071939 0.0026768275 -0.0038579712 0.0023533018 -374.68206 0 98600 -374.68206 -374.68206 -3.4884491e-06 -4.8827605e-05 2.0426338e-05 1.793592e-05 -374.68206 0 98700 -374.68206 -374.68206 1.438902e-08 2.3297511e-07 -4.9207364e-08 -1.4060069e-07 -374.68206 0 98800 -374.68206 -374.68206 -4.934242e-09 -1.6440273e-08 6.026111e-09 -4.388564e-09 -374.68206 0 98827 -374.68206 -374.68206 2.9785675e-09 6.6340677e-09 -2.4960753e-09 4.79771e-09 -374.68206 0 Loop time of 0.827788 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.679047679 -374.682064198 -374.682064198 Force two-norm initial, final = 0.446905 1.1706e-11 Force max component initial, final = 0.3384 8.79446e-12 Final line search alpha, max atom move = 1 8.79446e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75115 | 0.75115 | 0.75115 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016172 | 0.016172 | 0.016172 | 0.0 | 1.95 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.10 Other | | 0.05944 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2714 ave 2714 max 2714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17452 ave 17452 max 17452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17452 Ave neighs/atom = 150.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98827 -374.7048 -374.7048 -176.79267 -242.37203 -33.700967 -254.30502 -374.7048 0 98900 -374.70779 -374.70779 -3.0881548 -3.5352976 10.918133 -16.6473 -374.70779 0 99000 -374.70784 -374.70784 -2.7875221 -1.756102 -1.146796 -5.4596682 -374.70784 0 99100 -374.70784 -374.70784 -0.0093323578 -0.10411409 0.37450306 -0.29838605 -374.70784 0 99200 -374.70784 -374.70784 0.0010084121 0.00035420774 0.0010511646 0.0016198639 -374.70784 0 99300 -374.70784 -374.70784 4.3398217e-06 3.5466563e-06 6.4007711e-06 3.0720379e-06 -374.70784 0 99400 -374.70784 -374.70784 -1.8106229e-11 -1.2137142e-11 -2.6883509e-09 2.6461693e-09 -374.70784 0 99433 -374.70784 -374.70784 -5.7105307e-10 -1.4434612e-09 -4.3290119e-09 4.0593139e-09 -374.70784 0 Loop time of 0.748904 on 1 procs for 606 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.704804165 -374.707843979 -374.707843979 Force two-norm initial, final = 0.490139 1.07452e-11 Force max component initial, final = 0.337163 5.73679e-12 Final line search alpha, max atom move = 1 5.73679e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68097 | 0.68097 | 0.68097 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013641 | 0.013641 | 0.013641 | 0.0 | 1.82 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.10 Other | | 0.05342 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17460 ave 17460 max 17460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17460 Ave neighs/atom = 150.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99433 -374.72794 -374.72794 -172.10787 -242.47269 -34.122225 -239.7287 -374.72794 0 99500 -374.731 -374.731 -5.0879735 3.8510046 -24.778185 5.6632596 -374.731 0 99600 -374.73111 -374.73111 -1.6445788 -3.5823774 -2.0871846 0.73582564 -374.73111 0 99700 -374.73111 -374.73111 -0.032717657 -0.012090454 -0.10783751 0.021774991 -374.73111 0 99800 -374.73111 -374.73111 0.00023400308 0.0024658105 -0.0019872014 0.00022340011 -374.73111 0 99900 -374.73111 -374.73111 7.4603358e-07 7.5455716e-06 -2.5831884e-06 -2.7242825e-06 -374.73111 0 Loop time of 0.542214 on 1 procs for 467 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 = -374.727942756 -374.731112429 -374.731112429 Force two-norm initial, final = 0.477568 1.12691e-08 Force max component initial, final = 0.321329 9.99525e-09 Final line search alpha, max atom move = 1 9.99525e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49085 | 0.49085 | 0.49085 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010898 | 0.010898 | 0.010898 | 0.0 | 2.01 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.11 Other | | 0.03981 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17460 ave 17460 max 17460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17460 Ave neighs/atom = 150.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99900 -374.74908 -374.74908 -174.90633 -261.80821 -36.514576 -226.39622 -374.74908 0 100000 -374.75246 -374.75246 13.948441 25.402886 36.395247 -19.952808 -374.75246 0 100100 -374.7525 -374.7525 -0.10262938 -0.15108582 -0.15301577 -0.0037865551 -374.7525 0 100200 -374.7525 -374.7525 -0.01607194 -0.013185193 -0.017127924 -0.017902702 -374.7525 0 100245 -374.7525 -374.7525 0.010156809 0.016747376 0.018073439 -0.0043503888 -374.7525 0 Loop time of 0.434575 on 1 procs for 345 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 = -374.749081575 -374.75250121 -374.75250121 Force two-norm initial, final = 0.485596 3.35352e-05 Force max component initial, final = 0.346791 2.39276e-05 Final line search alpha, max atom move = 1 2.39276e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39206 | 0.39206 | 0.39206 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081291 | 0.0081291 | 0.0081291 | 0.0 | 1.87 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.10 Other | | 0.03385 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17468 ave 17468 max 17468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17468 Ave neighs/atom = 150.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100245 -374.76918 -374.76918 -176.26168 -280.67381 -37.901628 -210.20961 -374.76918 0 100300 -374.7728 -374.7728 -0.065362852 0.43645944 3.5220681 -4.1546161 -374.7728 0 100400 -374.77294 -374.77294 2.3089173 3.7702208 3.0168241 0.13970712 -374.77294 0 100500 -374.77294 -374.77294 0.9069688 0.73000923 1.588898 0.40199915 -374.77294 0 100600 -374.77294 -374.77294 -0.023571481 -0.12836553 0.03792359 0.019727495 -374.77294 0 100700 -374.77294 -374.77294 0.019546946 -0.00019880204 0.02555832 0.03328132 -374.77294 0 100781 -374.77294 -374.77294 3.5581474e-05 1.1817903e-05 -5.1652726e-05 0.00014657925 -374.77294 0 Loop time of 0.673928 on 1 procs for 536 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 = -374.769177351 -374.772940964 -374.772940964 Force two-norm initial, final = 0.492857 2.17417e-07 Force max component initial, final = 0.371596 1.94037e-07 Final line search alpha, max atom move = 1 1.94037e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61749 | 0.61749 | 0.61749 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011909 | 0.011909 | 0.011909 | 0.0 | 1.77 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.10 Other | | 0.04377 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17484 ave 17484 max 17484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17484 Ave neighs/atom = 150.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100781 -374.78944 -374.78944 -176.44 -297.756 -38.183124 -193.38086 -374.78944 0 100800 -374.79318 -374.79318 27.88828 23.804529 36.360561 23.499751 -374.79318 0 100900 -374.79366 -374.79366 3.4533006 3.2474136 7.8600451 -0.74755703 -374.79366 0 101000 -374.79368 -374.79368 1.2345033 2.0458805 1.4100497 0.24757983 -374.79368 0 101100 -374.79368 -374.79368 0.58531894 0.80814461 0.43213341 0.51567881 -374.79368 0 101200 -374.79368 -374.79368 0.0017012353 0.00097726223 0.0022015957 0.0019248481 -374.79368 0 101300 -374.79368 -374.79368 1.8175959e-06 1.4821536e-06 2.0517302e-06 1.9189038e-06 -374.79368 0 101387 -374.79368 -374.79368 8.2210015e-09 1.7753073e-08 -6.2400894e-09 1.3150021e-08 -374.79368 0 Loop time of 0.881741 on 1 procs for 606 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.789439483 -374.793677384 -374.793677384 Force two-norm initial, final = 0.499823 4.61119e-11 Force max component initial, final = 0.394002 2.34828e-11 Final line search alpha, max atom move = 1 2.34828e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81083 | 0.81083 | 0.81083 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013351 | 0.013351 | 0.013351 | 0.0 | 1.51 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.09 Other | | 0.05666 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17484 ave 17484 max 17484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17484 Ave neighs/atom = 150.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101387 -374.81167 -374.81167 -260.75268 -463.35984 -44.932624 -273.96559 -374.81167 0 101400 -374.8149 -374.8149 -162.64738 -67.557626 -189.39355 -230.99098 -374.8149 0 101500 -374.81605 -374.81605 -5.3809661 -7.2042455 -8.2596701 -0.67898282 -374.81605 0 101600 -374.81612 -374.81612 0.064094298 0.4711983 1.1450708 -1.4239862 -374.81612 0 101700 -374.81613 -374.81613 0.051135329 0.15085534 -0.15480275 0.15735339 -374.81613 0 101800 -374.81613 -374.81613 1.1363706e-06 -2.8306831e-05 0.00015356744 -0.0001218515 -374.81613 0 101816 -374.81613 -374.81613 4.1619349e-05 1.4751805e-05 -7.1568356e-06 0.00011726308 -374.81613 0 Loop time of 0.513562 on 1 procs for 429 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 = -374.811672798 -374.816125387 -374.816125387 Force two-norm initial, final = 0.731274 2.64321e-07 Force max component initial, final = 0.61278 1.55015e-07 Final line search alpha, max atom move = 1 1.55015e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46741 | 0.46741 | 0.46741 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097189 | 0.0097189 | 0.0097189 | 0.0 | 1.89 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.10 Other | | 0.03581 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17488 ave 17488 max 17488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17488 Ave neighs/atom = 150.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101816 -374.83679 -374.83679 -272.04039 -481.46084 -48.557489 -286.10284 -374.83679 0 101900 -374.84237 -374.84237 -21.171825 -0.0081810034 -33.98033 -29.526963 -374.84237 0 102000 -374.84263 -374.84263 2.4979129 2.5471035 -2.4645088 7.4111441 -374.84263 0 102100 -374.84267 -374.84267 -0.01322401 -1.1281091 0.99538639 0.093050724 -374.84267 0 102200 -374.84267 -374.84267 0.073646325 0.086111302 -0.054201858 0.18902953 -374.84267 0 102300 -374.84267 -374.84267 -0.0037530628 -0.0040161166 -0.004835252 -0.0024078198 -374.84267 0 102400 -374.84267 -374.84267 -3.1447743e-06 -0.00013808865 0.00034808562 -0.00021943129 -374.84267 0 102464 -374.84267 -374.84267 6.2238232e-07 7.6587284e-07 -3.9554963e-06 5.0567705e-06 -374.84267 0 Loop time of 0.789537 on 1 procs for 648 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -374.836793598 -374.842667008 -374.842667008 Force two-norm initial, final = 0.759363 1.01858e-08 Force max component initial, final = 0.636139 6.67997e-09 Final line search alpha, max atom move = 1 6.67997e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72204 | 0.72204 | 0.72204 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014326 | 0.014326 | 0.014326 | 0.0 | 1.81 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.10 Other | | 0.05224 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2714 ave 2714 max 2714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17496 ave 17496 max 17496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17496 Ave neighs/atom = 150.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102464 -374.86972 -374.86972 -265.10391 -456.58386 -45.328709 -293.39917 -374.86972 0 102500 -374.87823 -374.87823 -13.591179 14.070618 -39.906029 -14.938126 -374.87823 0 102600 -374.89147 -374.89147 63.712664 8.983013 128.67349 53.481495 -374.89147 0 102700 -377.04865 -377.04865 -1009.9617 -960.10106 -687.8414 -1381.9427 -377.04865 0 102800 -377.12631 -377.12631 -61.661452 -184.3801 -41.644758 41.040504 -377.12631 0 102900 -377.13392 -377.13392 -4.4600073 -17.80175 -4.4025873 8.8243157 -377.13392 0 103000 -377.13404 -377.13404 -0.02296418 -0.16637836 -0.064605914 0.16209174 -377.13404 0 103100 -377.13404 -377.13404 -0.0023162551 -0.014251369 0.0075818869 -0.00027928337 -377.13404 0 103200 -377.13404 -377.13404 1.9271772e-06 -4.0942314e-05 3.8926653e-05 7.797192e-06 -377.13404 0 103300 -377.13404 -377.13404 -3.1528424e-07 -1.9193386e-07 -4.6393475e-07 -2.8998413e-07 -377.13404 0 103391 -377.13404 -377.13404 1.4711464e-08 9.5245412e-09 3.3834833e-08 7.7501868e-10 -377.13404 0 Loop time of 1.24748 on 1 procs for 927 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 = -374.869721466 -377.134036487 -377.134036487 Force two-norm initial, final = 0.735341 4.87455e-11 Force max component initial, final = 0.602507 4.37649e-11 Final line search alpha, max atom move = 1 4.37649e-11 Iterations, force evaluations = 927 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0723 | 1.0723 | 1.0723 | 0.0 | 85.96 Neigh | 0.076721 | 0.076721 | 0.076721 | 0.0 | 6.15 Comm | 0.022778 | 0.022778 | 0.022778 | 0.0 | 1.83 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.08 Other | | 0.07446 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17600 ave 17600 max 17600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17600 Ave neighs/atom = 151.724 Neighbor list builds = 93 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103391 -377.22888 -377.22888 -314.94435 -819.09778 44.858209 -170.59347 -377.22888 0 103400 -377.23301 -377.23301 39.393616 80.754394 15.912376 21.51408 -377.23301 0 103500 -377.23386 -377.23386 -2.6097652 -2.4475703 -5.0529911 -0.32873428 -377.23386 0 103600 -377.23387 -377.23387 -0.88196772 -0.90818207 -1.6001117 -0.13760938 -377.23387 0 103700 -377.23387 -377.23387 -0.04225754 -0.12288748 -0.021647347 0.017762206 -377.23387 0 103800 -377.23387 -377.23387 0.00039905826 0.0012330125 0.0015547667 -0.0015906044 -377.23387 0 103900 -377.23387 -377.23387 1.4209979e-07 2.163896e-06 -8.0736585e-07 -9.3023081e-07 -377.23387 0 Loop time of 0.612968 on 1 procs for 509 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 = -377.228879266 -377.233872203 -377.233872203 Force two-norm initial, final = 1.10053 3.38151e-09 Force max component initial, final = 1.06002 2.8016e-09 Final line search alpha, max atom move = 1 2.8016e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54466 | 0.54466 | 0.54466 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011779 | 0.011779 | 0.011779 | 0.0 | 1.92 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.05579 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103900 -377.32433 -377.32433 -374.3581 -915.68018 -30.344369 -177.04976 -377.32433 0 104000 -377.32937 -377.32937 -2.4810256 0.93318614 -3.6612613 -4.7150016 -377.32937 0 104100 -377.32938 -377.32938 -0.26965584 -0.46062697 0.63398371 -0.98232426 -377.32938 0 104200 -377.32938 -377.32938 -0.085737697 -0.0092379737 1.113502 -1.3614771 -377.32938 0 104300 -377.32938 -377.32938 0.10466209 0.03709521 0.11728852 0.15960254 -377.32938 0 104400 -377.32938 -377.32938 0.0014752601 0.00041201155 0.0034525743 0.00056119438 -377.32938 0 104500 -377.32938 -377.32938 0.0040543022 0.0080745796 0.0041600895 -7.1762472e-05 -377.32938 0 104513 -377.32938 -377.32938 -0.0028546255 -0.0073157859 0.0038136378 -0.0050617285 -377.32938 0 Loop time of 0.866966 on 1 procs for 613 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.324332184 -377.329382672 -377.329382672 Force two-norm initial, final = 1.22037 1.3628e-05 Force max component initial, final = 1.18409 9.46582e-06 Final line search alpha, max atom move = 1 9.46582e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78075 | 0.78075 | 0.78075 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026098 | 0.026098 | 0.026098 | 0.0 | 3.01 Output | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.08 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.09 Other | | 0.05867 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17764 ave 17764 max 17764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17764 Ave neighs/atom = 153.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104513 -377.41611 -377.41611 -358.00218 -868.39933 -39.069512 -166.53769 -377.41611 0 104600 -377.42039 -377.42039 -0.5030705 2.6748361 -3.4907033 -0.69334422 -377.42039 0 104700 -377.42041 -377.42041 0.33203421 -1.6732207 1.7796247 0.88969869 -377.42041 0 104800 -377.42041 -377.42041 -0.18919712 -0.88861781 -0.17911028 0.50013674 -377.42041 0 104900 -377.42041 -377.42041 0.061720028 0.027788217 0.067566935 0.089804933 -377.42041 0 105000 -377.42041 -377.42041 0.00069331472 -0.0013705598 0.00077447854 0.0026760254 -377.42041 0 105100 -377.42041 -377.42041 4.9165861e-05 0.00012727841 4.9259698e-05 -2.9040522e-05 -377.42041 0 105200 -377.42041 -377.42041 2.1755744e-07 1.8628555e-07 2.7071406e-07 1.9567272e-07 -377.42041 0 105219 -377.42041 -377.42041 -4.9389945e-09 -2.6429444e-09 -2.7579822e-09 -9.4160568e-09 -377.42041 0 Loop time of 0.978353 on 1 procs for 706 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 = -377.416105793 -377.420407654 -377.420407654 Force two-norm initial, final = 1.15566 7.23202e-11 Force max component initial, final = 1.12194 1.99088e-11 Final line search alpha, max atom move = 1 1.99088e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87471 | 0.87471 | 0.87471 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029142 | 0.029142 | 0.029142 | 0.0 | 2.98 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.0735 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 153.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105219 -377.50242 -377.50242 -336.79772 -810.17407 -44.368762 -155.85032 -377.50242 0 105300 -377.50603 -377.50603 -1.357043 5.0713646 -4.3871577 -4.7553359 -377.50603 0 105400 -377.50605 -377.50605 -0.14201267 -0.22696556 -0.097531033 -0.10154143 -377.50605 0 105500 -377.50605 -377.50605 0.00032980499 0.00031515514 0.00039822724 0.00027603258 -377.50605 0 105576 -377.50605 -377.50605 1.035641e-06 7.0308265e-06 -2.0657511e-06 -1.8581525e-06 -377.50605 0 Loop time of 0.416684 on 1 procs for 357 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.502417686 -377.506046966 -377.506046966 Force two-norm initial, final = 1.0775 1.04498e-08 Force max component initial, final = 1.04583 9.08175e-09 Final line search alpha, max atom move = 1 9.08175e-09 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37874 | 0.37874 | 0.37874 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080473 | 0.0080473 | 0.0080473 | 0.0 | 1.93 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.10 Other | | 0.0294 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105576 -377.58267 -377.58267 -313.53977 -745.34782 -50.64033 -144.63117 -377.58267 0 105600 -377.58561 -377.58561 29.191905 40.046546 -56.367685 103.89685 -377.58561 0 105700 -377.58572 -377.58572 0.73616725 0.62082614 0.97682362 0.61085199 -377.58572 0 105800 -377.58572 -377.58572 0.0053776476 -0.028602301 -0.16982012 0.21455536 -377.58572 0 105875 -377.58572 -377.58572 -0.0016722067 -0.0023937324 -0.00036761831 -0.0022552693 -377.58572 0 Loop time of 0.361061 on 1 procs for 299 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 = -377.582674579 -377.585718702 -377.585718702 Force two-norm initial, final = 0.991559 6.09555e-06 Force max component initial, final = 0.961396 3.08956e-06 Final line search alpha, max atom move = 1 3.08956e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32864 | 0.32864 | 0.32864 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069845 | 0.0069845 | 0.0069845 | 0.0 | 1.93 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.10 Other | | 0.025 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17824 ave 17824 max 17824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17824 Ave neighs/atom = 153.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105875 -377.65648 -377.65648 -290.52345 -688.48147 -57.13162 -125.95726 -377.65648 0 105900 -377.65904 -377.65904 -8.0899652 2.1650049 -0.66157933 -25.773321 -377.65904 0 106000 -377.65909 -377.65909 6.7089461 8.8112762 7.9335404 3.3820218 -377.65909 0 106100 -377.6591 -377.6591 -0.14897252 -0.31027876 0.06902091 -0.2056597 -377.6591 0 106200 -377.6591 -377.6591 -0.019460972 0.0092910484 -0.011633534 -0.05604043 -377.6591 0 106300 -377.6591 -377.6591 3.5402454e-05 0.00044860153 -0.00013077718 -0.00021161699 -377.6591 0 106400 -377.6591 -377.6591 2.0596558e-07 -2.1234341e-07 2.3911567e-07 5.9112447e-07 -377.6591 0 106499 -377.6591 -377.6591 -4.6318968e-09 5.050922e-09 -1.8424803e-08 -5.2180978e-10 -377.6591 0 Loop time of 0.74777 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.656484679 -377.659095367 -377.659095367 Force two-norm initial, final = 0.914727 2.47718e-11 Force max component initial, final = 0.887404 2.37277e-11 Final line search alpha, max atom move = 1 2.37277e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67973 | 0.67973 | 0.67973 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 2.00 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.11 Other | | 0.0522 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17864 ave 17864 max 17864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17864 Ave neighs/atom = 154 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106499 -377.7237 -377.7237 -274.69453 -648.67287 -63.131014 -112.27972 -377.7237 0 106500 -377.72396 -377.72396 190.4969 -92.818991 360.20009 304.10959 -377.72396 0 106600 -377.72608 -377.72608 1.077804 2.0583656 -0.69278539 1.8678317 -377.72608 0 106700 -377.72609 -377.72609 0.027984208 0.02951506 0.042386437 0.012051126 -377.72609 0 106800 -377.72609 -377.72609 -8.6619665e-05 -0.00025593742 -0.00015818085 0.00015425927 -377.72609 0 106825 -377.72609 -377.72609 -1.499279e-05 -0.00016109105 9.7917288e-05 1.8195392e-05 -377.72609 0 Loop time of 0.397818 on 1 procs for 326 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 = -377.723700937 -377.726086174 -377.726086174 Force two-norm initial, final = 0.861395 2.47527e-07 Force max component initial, final = 0.835538 2.07631e-07 Final line search alpha, max atom move = 1 2.07631e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36234 | 0.36234 | 0.36234 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077269 | 0.0077269 | 0.0077269 | 0.0 | 1.94 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.11 Other | | 0.02725 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17848 ave 17848 max 17848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17848 Ave neighs/atom = 153.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106825 -377.78474 -377.78474 -270.99866 -622.63803 -68.689353 -121.66861 -377.78474 0 106900 -377.78707 -377.78707 -4.3677315 -6.2377414 1.0335676 -7.8990208 -377.78707 0 107000 -377.78708 -377.78708 -3.4376479 -4.2981019 -1.7381788 -4.2766631 -377.78708 0 107100 -377.78708 -377.78708 0.046361191 0.1355974 0.15953646 -0.15605029 -377.78708 0 107200 -377.78708 -377.78708 0.0017985191 0.0072090794 -0.014839067 0.013025545 -377.78708 0 107216 -377.78708 -377.78708 0.0051503277 -0.0017251211 0.022898232 -0.0057221278 -377.78708 0 Loop time of 0.471735 on 1 procs for 391 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 = -377.784737257 -377.787079505 -377.787079505 Force two-norm initial, final = 0.831159 3.07849e-05 Force max component initial, final = 0.801493 2.94505e-05 Final line search alpha, max atom move = 1 2.94505e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43031 | 0.43031 | 0.43031 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008863 | 0.008863 | 0.008863 | 0.0 | 1.88 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.12 Other | | 0.03189 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17856 ave 17856 max 17856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17856 Ave neighs/atom = 153.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107216 -377.84045 -377.84045 -259.56227 -582.38914 -72.154715 -124.14296 -377.84045 0 107300 -377.84267 -377.84267 0.3141777 -0.12772878 1.3353595 -0.26509763 -377.84267 0 107400 -377.84267 -377.84267 1.721255 2.5845845 2.2930076 0.2861728 -377.84267 0 107500 -377.84267 -377.84267 0.17086971 -0.18137145 0.41344963 0.28053094 -377.84267 0 107600 -377.84267 -377.84267 -0.015287476 0.027304194 -0.027325943 -0.04584068 -377.84267 0 107700 -377.84267 -377.84267 -0.00039645029 -0.001673247 0.0012703975 -0.00078650138 -377.84267 0 107800 -377.84267 -377.84267 2.0888171e-06 -1.7248176e-06 1.0290857e-06 6.9621832e-06 -377.84267 0 107900 -377.84267 -377.84267 3.1446756e-09 -1.797028e-08 -4.920859e-08 7.6612897e-08 -377.84267 0 107922 -377.84267 -377.84267 -2.9837556e-09 -1.4030395e-09 -6.2663515e-09 -1.2818759e-09 -377.84267 0 Loop time of 0.868086 on 1 procs for 706 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 = -377.840449891 -377.842674665 -377.842674665 Force two-norm initial, final = 0.781948 9.37631e-12 Force max component initial, final = 0.749197 8.05449e-12 Final line search alpha, max atom move = 1 8.05449e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78297 | 0.78297 | 0.78297 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016233 | 0.016233 | 0.016233 | 0.0 | 1.87 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.10 Other | | 0.06786 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17852 ave 17852 max 17852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17852 Ave neighs/atom = 153.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107922 -377.89096 -377.89096 -237.17976 -523.34719 -73.18503 -115.00708 -377.89096 0 108000 -377.89301 -377.89301 -0.21836243 -0.79882514 0.89236559 -0.74862775 -377.89301 0 108100 -377.89301 -377.89301 0.94870549 0.32489651 1.2688789 1.2523411 -377.89301 0 108200 -377.89301 -377.89301 -0.062609856 -0.021494484 0.090472747 -0.25680783 -377.89301 0 108300 -377.89301 -377.89301 0.011728925 -0.023225166 0.19027695 -0.13186501 -377.89301 0 108400 -377.89301 -377.89301 0.00033319331 0.00037314256 0.00027547515 0.00035096222 -377.89301 0 108500 -377.89301 -377.89301 1.7462947e-08 1.0816262e-07 1.4279555e-08 -7.0053334e-08 -377.89301 0 108600 -377.89301 -377.89301 -1.380769e-09 -5.803835e-10 6.757316e-10 -4.237655e-09 -377.89301 0 108631 -377.89301 -377.89301 -2.7887933e-09 -4.5893078e-09 -1.6312863e-09 -2.1457859e-09 -377.89301 0 Loop time of 0.827256 on 1 procs for 709 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.890956973 -377.893012347 -377.893012347 Force two-norm initial, final = 0.706768 6.98679e-12 Force max component initial, final = 0.67283 5.90301e-12 Final line search alpha, max atom move = 1 5.90301e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74418 | 0.74418 | 0.74418 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0164 | 0.0164 | 0.0164 | 0.0 | 1.98 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.10 Other | | 0.06569 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108631 -377.93636 -377.93636 -214.77485 -461.92915 -74.690667 -107.70472 -377.93636 0 108700 -377.93827 -377.93827 3.4607915 -5.7420172 3.7726157 12.351776 -377.93827 0 108800 -377.93829 -377.93829 1.0337847 0.52739382 1.7880585 0.78590181 -377.93829 0 108900 -377.93829 -377.93829 0.59913435 0.92106853 0.85994771 0.016386814 -377.93829 0 109000 -377.93829 -377.93829 -0.068377714 -0.26126006 0.12516807 -0.069041154 -377.93829 0 109100 -377.93829 -377.93829 -0.034217212 -0.026779965 -0.031167143 -0.044704529 -377.93829 0 109200 -377.93829 -377.93829 -3.6034771e-05 -4.0697361e-05 -6.9775779e-05 2.3688285e-06 -377.93829 0 109300 -377.93829 -377.93829 -4.5956405e-08 -3.3101288e-07 -1.8498161e-07 3.7812528e-07 -377.93829 0 109311 -377.93829 -377.93829 -5.3264186e-09 8.1184676e-09 2.8461571e-08 -5.2559294e-08 -377.93829 0 Loop time of 0.802999 on 1 procs for 680 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 = -377.936360343 -377.938285908 -377.938285908 Force two-norm initial, final = 0.630149 1.5998e-10 Force max component initial, final = 0.593534 6.74836e-11 Final line search alpha, max atom move = 1 6.74836e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73021 | 0.73021 | 0.73021 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015558 | 0.015558 | 0.015558 | 0.0 | 1.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.11 Other | | 0.05624 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109311 -377.97699 -377.97699 -192.9908 -397.72319 -79.969371 -101.27984 -377.97699 0 109400 -377.9788 -377.9788 2.715002 3.3031088 2.9692963 1.8726011 -377.9788 0 109500 -377.9788 -377.9788 0.097889732 0.046356739 0.11892856 0.1283839 -377.9788 0 109529 -377.9788 -377.9788 0.0014211079 -0.00026872648 -0.0097468456 0.014278896 -377.9788 0 Loop time of 0.259348 on 1 procs for 218 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 = -377.976987327 -377.978803483 -377.978803483 Force two-norm initial, final = 0.552555 2.92608e-05 Force max component initial, final = 0.510773 1.83259e-05 Final line search alpha, max atom move = 1 1.83259e-05 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22882 | 0.22882 | 0.22882 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059376 | 0.0059376 | 0.0059376 | 0.0 | 2.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.10 Other | | 0.0243 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 154.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109529 -378.01324 -378.01324 -168.43456 -325.06929 -85.493145 -94.741246 -378.01324 0 109600 -378.01496 -378.01496 4.2423599 10.339769 -9.3086983 11.696009 -378.01496 0 109700 -378.01496 -378.01496 0.39020783 0.091158643 -0.40589112 1.485356 -378.01496 0 109800 -378.01496 -378.01496 0.040706575 -0.13874986 -0.0044237397 0.26529332 -378.01496 0 109900 -378.01496 -378.01496 0.01581757 0.01565177 0.032806653 -0.0010057124 -378.01496 0 110000 -378.01496 -378.01496 -0.00052825653 -0.0003546465 -0.00069009067 -0.00054003242 -378.01496 0 110100 -378.01496 -378.01496 3.082576e-06 8.8661725e-06 -3.4247975e-06 3.8063529e-06 -378.01496 0 110200 -378.01496 -378.01496 3.4500674e-10 2.5753695e-09 -4.3516977e-09 2.8113484e-09 -378.01496 0 110248 -378.01496 -378.01496 -9.3878082e-09 -1.3620914e-08 -2.6099392e-08 1.1556881e-08 -378.01496 0 Loop time of 0.859932 on 1 procs for 719 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 = -378.013244554 -378.014960494 -378.014960494 Force two-norm initial, final = 0.467459 4.08583e-11 Force max component initial, final = 0.417275 3.34844e-11 Final line search alpha, max atom move = 1 3.34844e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78148 | 0.78148 | 0.78148 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016977 | 0.016977 | 0.016977 | 0.0 | 1.97 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.11 Other | | 0.06037 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 154.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110248 -378.04562 -378.04562 -139.48973 -241.05326 -89.699766 -87.71618 -378.04562 0 110300 -378.04724 -378.04724 -18.150808 -17.162239 0.13039163 -37.420576 -378.04724 0 110400 -378.04725 -378.04725 -1.0944885 -0.32194612 -1.0624179 -1.8991016 -378.04725 0 110500 -378.04725 -378.04725 0.00031583454 0.00040121259 -0.00061842889 0.0011647199 -378.04725 0 110600 -378.04725 -378.04725 1.3321514e-05 5.4767347e-05 -3.8609381e-05 2.3806576e-05 -378.04725 0 Loop time of 0.417954 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.045621121 -378.047247876 -378.047247876 Force two-norm initial, final = 0.374093 9.18937e-08 Force max component initial, final = 0.309304 7.02837e-08 Final line search alpha, max atom move = 1 7.02837e-08 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37974 | 0.37974 | 0.37974 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082366 | 0.0082366 | 0.0082366 | 0.0 | 1.97 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.11 Other | | 0.02947 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2714 ave 2714 max 2714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17860 ave 17860 max 17860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17860 Ave neighs/atom = 153.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110600 -378.07466 -378.07466 -113.83973 -167.95732 -93.117463 -80.444401 -378.07466 0 110700 -378.07623 -378.07623 -1.2713344 -0.64495084 -2.3324652 -0.83658712 -378.07623 0 110800 -378.07623 -378.07623 -0.10411043 -0.076669709 -0.20296416 -0.032697406 -378.07623 0 110900 -378.07623 -378.07623 -0.04242246 -0.048996244 -0.021503187 -0.05676795 -378.07623 0 111000 -378.07623 -378.07623 -6.5865151e-05 0.00021209479 -0.00017036562 -0.00023932463 -378.07623 0 111100 -378.07623 -378.07623 -2.4250756e-06 -1.7770053e-06 -2.6234512e-06 -2.8747701e-06 -378.07623 0 111183 -378.07623 -378.07623 -2.2378324e-08 -2.1703874e-08 -3.6450655e-08 -8.9804419e-09 -378.07623 0 Loop time of 0.68145 on 1 procs for 583 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.074656683 -378.07622909 -378.07622909 Force two-norm initial, final = 0.300958 5.57228e-11 Force max component initial, final = 0.215441 4.67404e-11 Final line search alpha, max atom move = 1 4.67404e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6196 | 0.6196 | 0.6196 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013075 | 0.013075 | 0.013075 | 0.0 | 1.92 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.11 Other | | 0.04793 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2714 ave 2714 max 2714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111183 -378.10057 -378.10057 -98.833078 -126.29139 -96.437012 -73.770833 -378.10057 0 111200 -378.10208 -378.10208 18.019513 23.745086 37.695184 -7.38173 -378.10208 0 111300 -378.10215 -378.10215 -1.0020453 -2.6012286 -1.432011 1.0271038 -378.10215 0 111400 -378.10215 -378.10215 -0.053800255 -0.071043113 -0.069264331 -0.02109332 -378.10215 0 111454 -378.10215 -378.10215 -2.1499833e-05 -0.00014829845 0.00026305926 -0.00017926031 -378.10215 0 Loop time of 0.308648 on 1 procs for 271 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.100567546 -378.102148234 -378.102148234 Force two-norm initial, final = 0.265791 1.4035e-06 Force max component initial, final = 0.161954 3.3725e-07 Final line search alpha, max atom move = 1 3.3725e-07 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28075 | 0.28075 | 0.28075 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005933 | 0.005933 | 0.005933 | 0.0 | 1.92 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.11 Other | | 0.02157 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2714 ave 2714 max 2714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17828 ave 17828 max 17828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17828 Ave neighs/atom = 153.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111454 -378.12343 -378.12343 -85.985161 -88.690263 -100.02306 -69.242164 -378.12343 0 111500 -378.125 -378.125 0.81937515 2.6274996 3.0611326 -3.2305068 -378.125 0 111600 -378.12501 -378.12501 -0.13430002 -0.96498863 0.72685602 -0.16476745 -378.12501 0 111700 -378.12501 -378.12501 0.00049650107 0.0017053972 0.0013184764 -0.0015343704 -378.12501 0 111800 -378.12501 -378.12501 1.2750235e-05 1.3231331e-05 1.0312074e-05 1.4707299e-05 -378.12501 0 111887 -378.12501 -378.12501 1.202453e-08 -8.1654524e-08 1.1914974e-07 -1.4216289e-09 -378.12501 0 Loop time of 0.511255 on 1 procs for 433 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 = -378.123427384 -378.125011441 -378.125011441 Force two-norm initial, final = 0.241523 1.86482e-10 Force max component initial, final = 0.128239 1.52728e-10 Final line search alpha, max atom move = 1 1.52728e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46214 | 0.46214 | 0.46214 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097938 | 0.0097938 | 0.0097938 | 0.0 | 1.92 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.10 Other | | 0.03871 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111887 -378.14319 -378.14319 -76.431674 -57.533175 -105.7209 -66.040942 -378.14319 0 111900 -378.14458 -378.14458 5.9023043 19.265347 1.093318 -2.6517522 -378.14458 0 112000 -378.14479 -378.14479 -0.044548875 -0.014782881 -0.42299823 0.30413448 -378.14479 0 112100 -378.14479 -378.14479 0.044495556 0.050604722 0.10878832 -0.025906377 -378.14479 0 112200 -378.14479 -378.14479 0.0033433049 0.011017148 0.0039223744 -0.0049096074 -378.14479 0 112300 -378.14479 -378.14479 -2.1659116e-07 -5.5200164e-07 3.7680434e-06 -3.8658152e-06 -378.14479 0 112347 -378.14479 -378.14479 7.6707379e-08 6.7760741e-08 -2.5907288e-08 1.8826869e-07 -378.14479 0 Loop time of 0.536766 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.14319441 -378.144786655 -378.144786655 Force two-norm initial, final = 0.229947 2.8461e-10 Force max component initial, final = 0.135519 2.41325e-10 Final line search alpha, max atom move = 1 2.41325e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48705 | 0.48705 | 0.48705 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010465 | 0.010465 | 0.010465 | 0.0 | 1.95 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.11 Other | | 0.03854 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17828 ave 17828 max 17828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17828 Ave neighs/atom = 153.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112347 -378.16027 -378.16027 -103.28378 -88.75977 -140.18472 -80.906857 -378.16027 0 112400 -378.16198 -378.16198 -2.242694 -0.8831781 -4.8186519 -1.0262521 -378.16198 0 112500 -378.16199 -378.16199 0.090947682 0.12577883 -0.16916773 0.31623194 -378.16199 0 112600 -378.16199 -378.16199 0.022027752 0.14008164 -0.0037574763 -0.070240903 -378.16199 0 112700 -378.16199 -378.16199 0.0023318663 0.014945946 -0.019952294 0.012001947 -378.16199 0 112800 -378.16199 -378.16199 -3.5490457e-07 -2.8304661e-07 -5.3562239e-07 -2.4604471e-07 -378.16199 0 112900 -378.16199 -378.16199 -2.5792298e-09 -1.0221084e-08 -3.3268897e-09 5.810284e-09 -378.16199 0 112939 -378.16199 -378.16199 8.8268451e-11 6.7474758e-10 4.323163e-09 -4.7331053e-09 -378.16199 0 Loop time of 0.69426 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.160272085 -378.16199337 -378.16199337 Force two-norm initial, final = 0.279635 9.44222e-12 Force max component initial, final = 0.179666 6.06526e-12 Final line search alpha, max atom move = 1 6.06526e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62961 | 0.62961 | 0.62961 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013995 | 0.013995 | 0.013995 | 0.0 | 2.02 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.11 Other | | 0.04979 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112939 -378.17638 -378.17638 -167.47368 -213.45833 -181.62329 -107.33943 -378.17638 0 113000 -378.17843 -378.17843 18.392091 10.7392 25.497768 18.939303 -378.17843 0 113100 -378.17844 -378.17844 -0.36226172 -0.87340508 -0.23817705 0.024796965 -378.17844 0 113200 -378.17844 -378.17844 -0.011868109 -0.072811371 0.033787678 0.0034193661 -378.17844 0 113300 -378.17844 -378.17844 -0.0034534828 0.005664979 -0.054518044 0.038492616 -378.17844 0 113400 -378.17844 -378.17844 0.00025492679 0.00011859724 0.00030892939 0.00033725374 -378.17844 0 113500 -378.17844 -378.17844 3.1492895e-07 4.488621e-07 5.2592288e-07 -2.9998142e-08 -378.17844 0 113600 -378.17844 -378.17844 -4.3104245e-08 -1.2070066e-08 -9.9360697e-08 -1.7881974e-08 -378.17844 0 113667 -378.17844 -378.17844 -1.3912689e-08 -1.2484857e-08 -2.087719e-08 -8.3760212e-09 -378.17844 0 Loop time of 0.855227 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.176381885 -378.178443831 -378.178443831 Force two-norm initial, final = 0.417316 3.3318e-11 Force max component initial, final = 0.273512 2.67404e-11 Final line search alpha, max atom move = 1 2.67404e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77871 | 0.77871 | 0.77871 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016595 | 0.016595 | 0.016595 | 0.0 | 1.94 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.10 Other | | 0.05889 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113667 -378.19216 -378.19216 -184.56565 -249.65726 -184.88893 -119.15076 -378.19216 0 113700 -378.19403 -378.19403 7.1289899 -25.681646 13.001447 34.067169 -378.19403 0 113800 -378.19408 -378.19408 0.46422821 0.69276056 -0.20019609 0.90012016 -378.19408 0 113900 -378.19408 -378.19408 0.036416637 0.045611933 0.12997302 -0.066335044 -378.19408 0 114000 -378.19408 -378.19408 0.036575524 0.030671671 0.020142308 0.058912594 -378.19408 0 114100 -378.19408 -378.19408 1.3291462e-05 1.0664543e-05 -0.00010079226 0.0001300021 -378.19408 0 114200 -378.19408 -378.19408 -5.3986634e-09 -4.7514353e-09 5.9163831e-10 -1.2036193e-08 -378.19408 0 114289 -378.19408 -378.19408 -1.834134e-09 -2.865328e-09 -2.4329532e-09 -2.0412085e-10 -378.19408 0 Loop time of 0.715163 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.192163084 -378.194076566 -378.194076566 Force two-norm initial, final = 0.453539 5.0828e-12 Force max component initial, final = 0.319777 3.67033e-12 Final line search alpha, max atom move = 1 3.67033e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64976 | 0.64976 | 0.64976 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014133 | 0.014133 | 0.014133 | 0.0 | 1.98 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.11 Other | | 0.05037 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114289 -378.20611 -378.20611 -202.18713 -250.04828 -188.05146 -168.46167 -378.20611 0 114300 -378.20766 -378.20766 91.668294 -32.642745 85.392846 222.25478 -378.20766 0 114400 -378.20815 -378.20815 2.2173769 6.0790864 -4.9179906 5.4910349 -378.20815 0 114500 -378.20815 -378.20815 -0.010111737 0.015538099 -0.063238138 0.01736483 -378.20815 0 114600 -378.20815 -378.20815 -0.0002005902 -0.00040747058 0.00048421465 -0.00067851467 -378.20815 0 114700 -378.20815 -378.20815 5.0155718e-07 -1.8221439e-07 2.9961361e-06 -1.3092502e-06 -378.20815 0 114800 -378.20815 -378.20815 2.2623274e-09 3.8579525e-09 2.056311e-09 8.7271873e-10 -378.20815 0 114818 -378.20815 -378.20815 4.5090648e-10 1.8259915e-09 3.4529212e-09 -3.9261933e-09 -378.20815 0 Loop time of 0.606765 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.206108517 -378.208149641 -378.208149641 Force two-norm initial, final = 0.482493 8.49936e-12 Force max component initial, final = 0.32015 5.02512e-12 Final line search alpha, max atom move = 1 5.02512e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55123 | 0.55123 | 0.55123 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011999 | 0.011999 | 0.011999 | 0.0 | 1.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.11 Other | | 0.04271 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114818 -378.21854 -378.21854 -180.06157 -198.34062 -182.85286 -158.99123 -378.21854 0 114900 -378.22046 -378.22046 -5.9609602 -8.0890087 -8.4783304 -1.3155416 -378.22046 0 115000 -378.22048 -378.22048 -0.036103542 0.0087210972 -0.073191638 -0.043840085 -378.22048 0 115093 -378.22048 -378.22048 -0.0088577122 -0.010288261 -0.006651206 -0.0096336697 -378.22048 0 Loop time of 0.315634 on 1 procs for 275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.218536641 -378.220481542 -378.220481542 Force two-norm initial, final = 0.432069 2.01951e-05 Force max component initial, final = 0.253832 1.31656e-05 Final line search alpha, max atom move = 1 1.31656e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28697 | 0.28697 | 0.28697 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060573 | 0.0060573 | 0.0060573 | 0.0 | 1.92 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.10 Other | | 0.02224 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115093 -378.22832 -378.22832 -153.71998 -142.99627 -173.57537 -144.5883 -378.22832 0 115100 -378.22959 -378.22959 75.932919 44.367237 33.652229 149.77929 -378.22959 0 115200 -378.23019 -378.23019 -0.05648775 0.63900595 -0.28228425 -0.52618495 -378.23019 0 115300 -378.23019 -378.23019 0.052349408 -0.011459675 0.054335139 0.11417276 -378.23019 0 115400 -378.23019 -378.23019 0.012098828 0.014774246 0.010710623 0.010811615 -378.23019 0 115500 -378.23019 -378.23019 8.1943952e-08 2.6673018e-06 -7.9940911e-07 -1.6220608e-06 -378.23019 0 115600 -378.23019 -378.23019 3.444369e-08 1.3195941e-08 4.6466259e-08 4.3668871e-08 -378.23019 0 115632 -378.23019 -378.23019 7.1063129e-09 4.3032925e-09 4.2201192e-09 1.2795527e-08 -378.23019 0 Loop time of 0.619839 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.228322611 -378.230189023 -378.230189023 Force two-norm initial, final = 0.378253 1.83053e-11 Force max component initial, final = 0.222053 1.63666e-11 Final line search alpha, max atom move = 1 1.63666e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56387 | 0.56387 | 0.56387 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0121 | 0.0121 | 0.0121 | 0.0 | 1.95 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.11 Other | | 0.04308 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17852 ave 17852 max 17852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17852 Ave neighs/atom = 153.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115632 -378.23495 -378.23495 -159.94033 -127.53144 -169.44546 -182.84409 -378.23495 0 115700 -378.23699 -378.23699 5.3320249 5.527044 7.6934023 2.7756285 -378.23699 0 115800 -378.23702 -378.23702 0.059268532 -0.43256894 1.0539682 -0.44359371 -378.23702 0 115900 -378.23703 -378.23703 -0.040299085 -0.069179986 -0.022239138 -0.029478131 -378.23703 0 116000 -378.23703 -378.23703 -0.043370296 -0.063034996 -0.044695793 -0.022380099 -378.23703 0 116100 -378.23703 -378.23703 2.54498e-06 1.9621433e-05 -7.6755271e-06 -4.3109661e-06 -378.23703 0 116151 -378.23703 -378.23703 -2.5055246e-07 -6.9220551e-07 7.0873525e-07 -7.6818714e-07 -378.23703 0 Loop time of 0.6027 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.234946901 -378.237025635 -378.237025635 Force two-norm initial, final = 0.395959 2.90502e-09 Force max component initial, final = 0.23383 9.82301e-10 Final line search alpha, max atom move = 1 9.82301e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54731 | 0.54731 | 0.54731 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011908 | 0.011908 | 0.011908 | 0.0 | 1.98 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.10 Other | | 0.04279 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 154.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116151 -378.23831 -378.23831 -125.94605 -58.651035 -158.20115 -160.98597 -378.23831 0 116200 -378.24019 -378.24019 -3.6453103 -13.277033 0.53818701 1.8029152 -378.24019 0 116300 -378.24024 -378.24024 -10.978487 -14.475006 -9.8213916 -8.6390636 -378.24024 0 116400 -378.24025 -378.24025 0.32189193 0.52577696 0.21801888 0.22187996 -378.24025 0 116500 -378.24025 -378.24025 0.14685018 -0.076894003 0.22269779 0.29474675 -378.24025 0 116600 -378.24025 -378.24025 -0.0001072182 -9.1296901e-05 -0.00014477879 -8.5578892e-05 -378.24025 0 116700 -378.24025 -378.24025 5.050743e-07 1.6930363e-07 8.71227e-07 4.7469227e-07 -378.24025 0 116797 -378.24025 -378.24025 -8.4220695e-09 -1.342399e-08 -3.863736e-09 -7.9784826e-09 -378.24025 0 Loop time of 0.761615 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 = -378.238310756 -378.240246422 -378.240246422 Force two-norm initial, final = 0.342603 2.10075e-11 Force max component initial, final = 0.205802 1.71565e-11 Final line search alpha, max atom move = 1 1.71565e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6921 | 0.6921 | 0.6921 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 1.96 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.10 Other | | 0.05366 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17884 ave 17884 max 17884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17884 Ave neighs/atom = 154.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116797 -378.23701 -378.23701 -94.850445 0.45902584 -147.73228 -137.27808 -378.23701 0 116800 -378.23738 -378.23738 312.35486 36.711902 455.67876 444.6739 -378.23738 0 116900 -378.23884 -378.23884 -3.4938041 -0.40563692 -4.3097544 -5.7660209 -378.23884 0 117000 -378.23885 -378.23885 -0.0056469613 0.2412374 0.029819828 -0.28799811 -378.23885 0 117100 -378.23885 -378.23885 0.0021782743 0.00059967458 0.0053808164 0.00055433186 -378.23885 0 117200 -378.23885 -378.23885 4.9446966e-06 6.7042685e-06 -2.8584633e-06 1.0988285e-05 -378.23885 0 117300 -378.23885 -378.23885 1.2538907e-08 2.8194279e-08 -4.5089784e-09 1.393142e-08 -378.23885 0 117316 -378.23885 -378.23885 9.8871465e-10 1.5118155e-09 1.3328592e-10 1.3210425e-09 -378.23885 0 Loop time of 0.615027 on 1 procs for 519 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 = -378.23701109 -378.238845225 -378.238845225 Force two-norm initial, final = 0.308053 4.20861e-12 Force max component initial, final = 0.188806 1.93154e-12 Final line search alpha, max atom move = 1 1.93154e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5587 | 0.5587 | 0.5587 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012317 | 0.012317 | 0.012317 | 0.0 | 2.00 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.11 Other | | 0.04322 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17904 ave 17904 max 17904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17904 Ave neighs/atom = 154.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117316 -378.23039 -378.23039 -70.697945 44.564761 -141.31916 -115.33944 -378.23039 0 117400 -378.23216 -378.23216 -7.6424985 -14.3919 -11.946634 3.4110385 -378.23216 0 117500 -378.23218 -378.23218 0.69231037 1.9628148 1.7665612 -1.6524449 -378.23218 0 117600 -378.23218 -378.23218 0.24233022 0.28885038 -0.1958977 0.63403797 -378.23218 0 117700 -378.23218 -378.23218 -0.042316035 -0.072081669 -0.055747667 0.00088123175 -378.23218 0 117800 -378.23218 -378.23218 0.00047391184 0.00059007523 0.0012871891 -0.00045552875 -378.23218 0 117805 -378.23218 -378.23218 -6.4050079e-05 -6.1655208e-05 -1.2985733e-05 -0.0001175093 -378.23218 0 Loop time of 0.56787 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.230392116 -378.23217702 -378.23217702 Force two-norm initial, final = 0.293237 4.22391e-07 Force max component initial, final = 0.180573 1.50175e-07 Final line search alpha, max atom move = 1 1.50175e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51645 | 0.51645 | 0.51645 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011295 | 0.011295 | 0.011295 | 0.0 | 1.99 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.11 Other | | 0.03943 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117805 -378.21811 -378.21811 -41.795641 95.122743 -127.38702 -93.122649 -378.21811 0 117900 -378.21985 -378.21985 -12.083928 -6.5279531 -21.382163 -8.3416684 -378.21985 0 118000 -378.21986 -378.21986 -1.5480835 -1.2800765 -1.0689935 -2.2951807 -378.21986 0 118100 -378.21986 -378.21986 -0.043745099 0.038418548 -0.0036072279 -0.16604662 -378.21986 0 118154 -378.21986 -378.21986 -0.0015388392 0.0042154068 -0.0023888057 -0.0064431187 -378.21986 0 Loop time of 0.421711 on 1 procs for 349 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.218112323 -378.219859099 -378.219859099 Force two-norm initial, final = 0.289291 1.29098e-05 Force max component initial, final = 0.162748 8.23366e-06 Final line search alpha, max atom move = 1 8.23366e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38311 | 0.38311 | 0.38311 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008239 | 0.008239 | 0.008239 | 0.0 | 1.95 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.10 Other | | 0.02984 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118154 -378.19995 -378.19995 -12.543332 144.56585 -110.81962 -71.376234 -378.19995 0 118200 -378.20166 -378.20166 4.4894066 1.1463649 6.7180853 5.6037696 -378.20166 0 118300 -378.20169 -378.20169 3.8601466 4.3173911 5.2082762 2.0547725 -378.20169 0 118400 -378.20169 -378.20169 -0.24568773 -0.10373211 -0.42691806 -0.20641302 -378.20169 0 118500 -378.20169 -378.20169 -0.092058829 -0.14174353 -0.036379788 -0.098053165 -378.20169 0 118600 -378.20169 -378.20169 -0.0062545821 -0.01492756 -0.0046553137 0.00081912756 -378.20169 0 118673 -378.20169 -378.20169 7.9420261e-05 0.00014586105 0.00032455667 -0.00023215694 -378.20169 0 Loop time of 0.610314 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.199952981 -378.201689885 -378.201689885 Force two-norm initial, final = 0.301068 5.47051e-07 Force max component initial, final = 0.184682 4.14636e-07 Final line search alpha, max atom move = 1 4.14636e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54907 | 0.54907 | 0.54907 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011958 | 0.011958 | 0.011958 | 0.0 | 1.96 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.10 Other | | 0.04857 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118673 -378.17586 -378.17586 12.778249 190.51508 -95.184924 -56.995405 -378.17586 0 118700 -378.17754 -378.17754 -50.186371 -63.569928 -57.558803 -29.430383 -378.17754 0 118800 -378.17759 -378.17759 6.8843323 5.4367307 7.9995502 7.2167159 -378.17759 0 118900 -378.1776 -378.1776 0.045863628 0.40310368 0.21331688 -0.47882967 -378.1776 0 119000 -378.1776 -378.1776 0.078824644 0.053375161 0.092951434 0.090147337 -378.1776 0 119010 -378.1776 -378.1776 0.0252574 0.050650225 0.030800919 -0.0056789438 -378.1776 0 Loop time of 0.396016 on 1 procs for 337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.175864174 -378.177596845 -378.177596845 Force two-norm initial, final = 0.327468 8.08652e-05 Force max component initial, final = 0.243381 6.46791e-05 Final line search alpha, max atom move = 1 6.46791e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3601 | 0.3601 | 0.3601 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077612 | 0.0077612 | 0.0077612 | 0.0 | 1.96 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.12 Other | | 0.02761 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119010 -378.14573 -378.14573 41.053355 252.78482 -75.012267 -54.612492 -378.14573 0 119100 -378.14746 -378.14746 2.6419617 -4.9244485 15.268171 -2.4178374 -378.14746 0 119200 -378.14747 -378.14747 0.11354175 -0.42316136 0.27556528 0.48822133 -378.14747 0 119300 -378.14747 -378.14747 0.21450143 0.24611795 0.2021917 0.19519462 -378.14747 0 119400 -378.14747 -378.14747 0.020420864 0.0081981682 0.03502055 0.018043873 -378.14747 0 119500 -378.14747 -378.14747 8.9414739e-05 9.1870171e-05 0.00011658919 5.978486e-05 -378.14747 0 119600 -378.14747 -378.14747 -5.9858642e-09 -1.5913356e-08 -2.6269037e-08 2.4224801e-08 -378.14747 0 119624 -378.14747 -378.14747 -6.7862342e-09 -8.2464108e-09 -8.5500409e-09 -3.5622509e-09 -378.14747 0 Loop time of 0.715021 on 1 procs for 614 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 = -378.145728168 -378.147471957 -378.147471957 Force two-norm initial, final = 0.381879 2.35784e-11 Force max component initial, final = 0.322947 1.09251e-11 Final line search alpha, max atom move = 1 1.09251e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65003 | 0.65003 | 0.65003 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013943 | 0.013943 | 0.013943 | 0.0 | 1.95 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.10 Other | | 0.0502 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17912 Ave neighs/atom = 154.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119624 -378.10899 -378.10899 85.601099 338.79765 -35.84906 -46.145291 -378.10899 0 119700 -378.11086 -378.11086 8.6139623 21.678491 -0.94531314 5.1087088 -378.11086 0 119800 -378.11088 -378.11088 -1.0101564 -1.7511577 0.78273006 -2.0620417 -378.11088 0 119900 -378.11089 -378.11089 -0.015229064 -0.024525258 0.0097423105 -0.030904246 -378.11089 0 120000 -378.11089 -378.11089 2.9961546e-06 1.4619854e-05 -1.7137141e-05 1.1505751e-05 -378.11089 0 120100 -378.11089 -378.11089 -6.658369e-09 -4.8053485e-09 -6.222892e-09 -8.9468664e-09 -378.11089 0 120181 -378.11089 -378.11089 -3.187921e-09 2.2400396e-09 -1.851797e-09 -9.9520054e-09 -378.11089 0 Loop time of 0.68193 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.108993474 -378.110885703 -378.110885703 Force two-norm initial, final = 0.469914 1.53102e-11 Force max component initial, final = 0.43288 1.27242e-11 Final line search alpha, max atom move = 1 1.27242e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61561 | 0.61561 | 0.61561 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017723 | 0.017723 | 0.017723 | 0.0 | 2.60 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.12 Other | | 0.04771 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17904 ave 17904 max 17904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17904 Ave neighs/atom = 154.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120181 -378.06541 -378.06541 126.1057 409.42208 7.8355028 -38.940491 -378.06541 0 120200 -378.0674 -378.0674 5.8788761 9.780224 -3.9727506 11.829155 -378.0674 0 120300 -378.06753 -378.06753 -0.63843716 0.090271709 -1.3796194 -0.62596374 -378.06753 0 120400 -378.06754 -378.06754 0.06221797 0.21796864 0.21886465 -0.25017937 -378.06754 0 120500 -378.06754 -378.06754 0.12184153 0.027375385 0.20975955 0.12838964 -378.06754 0 120600 -378.06754 -378.06754 -0.0024822871 -0.0013727495 -0.0034094748 -0.0026646369 -378.06754 0 120700 -378.06754 -378.06754 -1.6359766e-05 -8.6059672e-05 6.1714879e-05 -2.4734504e-05 -378.06754 0 120800 -378.06754 -378.06754 -2.0415082e-07 2.5865654e-08 -5.6398142e-07 -7.4336691e-08 -378.06754 0 120900 -378.06754 -378.06754 -1.4562526e-08 -8.8439095e-09 -1.1279031e-08 -2.3564637e-08 -378.06754 0 120901 -378.06754 -378.06754 1.2983254e-09 2.8714435e-09 -3.0177726e-10 1.32531e-09 -378.06754 0 Loop time of 0.849124 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.065412791 -378.067536129 -378.067536129 Force two-norm initial, final = 0.552003 1.02047e-11 Force max component initial, final = 0.523225 3.6677e-12 Final line search alpha, max atom move = 1 3.6677e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76851 | 0.76851 | 0.76851 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016769 | 0.016769 | 0.016769 | 0.0 | 1.97 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.11 Other | | 0.06267 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17904 ave 17904 max 17904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17904 Ave neighs/atom = 154.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120901 -378.01401 -378.01401 96.156792 345.8774 41.355515 -98.76254 -378.01401 0 121000 -378.01643 -378.01643 31.893439 35.449721 24.494861 35.735735 -378.01643 0 121100 -378.01646 -378.01646 0.35395582 0.66343243 -0.012350077 0.41078511 -378.01646 0 121200 -378.01646 -378.01646 0.12749934 0.28562288 0.018130142 0.078744995 -378.01646 0 121300 -378.01646 -378.01646 0.023720332 -0.00088528813 0.051821363 0.02022492 -378.01646 0 121400 -378.01646 -378.01646 8.3953097e-05 0.00037152225 2.7854543e-05 -0.0001475175 -378.01646 0 121500 -378.01646 -378.01646 3.6807966e-06 1.7984383e-06 4.3612265e-06 4.8827249e-06 -378.01646 0 121600 -378.01646 -378.01646 5.5458359e-07 6.8144052e-07 4.9446436e-07 4.878459e-07 -378.01646 0 121700 -378.01646 -378.01646 1.6951279e-10 1.6343307e-09 4.7595194e-10 -1.6017442e-09 -378.01646 0 121746 -378.01646 -378.01646 -3.7021994e-09 -7.2239442e-09 3.57855e-09 -7.4612038e-09 -378.01646 0 Loop time of 0.990769 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.014009554 -378.016461184 -378.016461184 Force two-norm initial, final = 0.494311 1.5199e-11 Force max component initial, final = 0.44215 9.54523e-12 Final line search alpha, max atom move = 1 9.54523e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90063 | 0.90063 | 0.90063 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019217 | 0.019217 | 0.019217 | 0.0 | 1.94 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.11 Other | | 0.06966 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17916 ave 17916 max 17916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17916 Ave neighs/atom = 154.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121746 -377.95454 -377.95454 132.75442 406.56181 80.916724 -89.215271 -377.95454 0 121800 -377.95746 -377.95746 10.371503 -3.3098138 49.667192 -15.242868 -377.95746 0 121900 -377.9577 -377.9577 0.086570654 0.99692081 -0.65985518 -0.077353666 -377.9577 0 122000 -377.9577 -377.9577 0.11774923 0.38428194 0.081261561 -0.1122958 -377.9577 0 122100 -377.9577 -377.9577 -0.080951943 -0.071899329 -0.096986883 -0.073969618 -377.9577 0 122200 -377.9577 -377.9577 -8.9422211e-07 -1.9302665e-06 -1.6175984e-06 8.6519859e-07 -377.9577 0 122300 -377.9577 -377.9577 -2.5477113e-08 -6.443992e-09 -2.7574292e-08 -4.2413055e-08 -377.9577 0 122400 -377.9577 -377.9577 -2.8622329e-10 -1.657499e-10 -1.507344e-09 8.1442398e-10 -377.9577 0 122426 -377.9577 -377.9577 -2.0454422e-09 -2.0204434e-09 -4.4024589e-09 2.8657587e-10 -377.9577 0 Loop time of 0.777894 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.954542077 -377.957700752 -377.957700752 Force two-norm initial, final = 0.570581 6.51083e-12 Force max component initial, final = 0.519868 5.63096e-12 Final line search alpha, max atom move = 1 5.63096e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70646 | 0.70646 | 0.70646 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 1.91 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.11 Other | | 0.05551 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17924 ave 17924 max 17924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17924 Ave neighs/atom = 154.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122426 -377.88847 -377.88847 167.61813 458.6561 120.44912 -76.250819 -377.88847 0 122500 -377.8928 -377.8928 -6.3326833 -5.0381392 -11.713492 -2.2464191 -377.8928 0 122600 -377.89306 -377.89306 -0.98652376 1.0383405 -1.0234614 -2.9744504 -377.89306 0 122700 -377.89308 -377.89308 -1.0804674 -0.3113522 -1.2843081 -1.6457419 -377.89308 0 122800 -377.89308 -377.89308 0.28548707 1.0981992 1.0171987 -1.2589367 -377.89308 0 122900 -377.89308 -377.89308 -0.024262176 -0.0056002284 -0.029159315 -0.038026985 -377.89308 0 123000 -377.89308 -377.89308 -0.0017148287 -0.0048355458 0.0016682118 -0.0019771522 -377.89308 0 123036 -377.89308 -377.89308 -4.9501985e-05 0.00023954219 -0.00033577797 -5.2270171e-05 -377.89308 0 Loop time of 0.678421 on 1 procs for 610 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 = -377.888470738 -377.893081465 -377.893081465 Force two-norm initial, final = 0.641442 7.4032e-07 Force max component initial, final = 0.586725 4.29717e-07 Final line search alpha, max atom move = 1 4.29717e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61801 | 0.61801 | 0.61801 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012773 | 0.012773 | 0.012773 | 0.0 | 1.88 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.10 Other | | 0.04682 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17928 ave 17928 max 17928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17928 Ave neighs/atom = 154.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123036 -377.81944 -377.81944 194.05042 488.25151 153.34028 -59.440534 -377.81944 0 123100 -377.82605 -377.82605 -23.586758 -27.539913 -23.218456 -20.001905 -377.82605 0 123200 -377.8268 -377.8268 3.1559041 3.6665809 8.0523973 -2.2512658 -377.8268 0 123300 -377.82681 -377.82681 -0.87076974 -0.89751039 -0.19160714 -1.5231917 -377.82681 0 123400 -377.82681 -377.82681 -0.016743194 -0.016337741 -0.016224455 -0.017667387 -377.82681 0 123500 -377.82681 -377.82681 -1.2118556e-05 9.7253513e-05 9.1086164e-05 -0.00022469535 -377.82681 0 123567 -377.82681 -377.82681 1.6351076e-07 1.5040492e-06 -8.055426e-07 -2.0797428e-07 -377.82681 0 Loop time of 0.577321 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.819435592 -377.826810885 -377.826810885 Force two-norm initial, final = 0.687074 3.5675e-09 Force max component initial, final = 0.624975 1.92612e-09 Final line search alpha, max atom move = 1 1.92612e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52734 | 0.52734 | 0.52734 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010804 | 0.010804 | 0.010804 | 0.0 | 1.87 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.10 Other | | 0.03849 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17920 ave 17920 max 17920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17920 Ave neighs/atom = 154.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123567 -377.75407 -377.75407 216.56598 505.0819 174.50085 -29.884824 -377.75407 0 123600 -377.76217 -377.76217 -32.512571 -109.95245 74.021784 -61.607046 -377.76217 0 123700 -377.7643 -377.7643 -57.675684 -67.326257 -82.586573 -23.114222 -377.7643 0 123800 -377.76462 -377.76462 1.3121162 3.0515884 -6.2416291 7.1263891 -377.76462 0 123900 -377.76466 -377.76466 -0.34463648 -2.2785385 1.3634765 -0.11884744 -377.76466 0 124000 -377.76466 -377.76466 -0.29343795 -0.26648345 -0.22844223 -0.38538816 -377.76466 0 124100 -377.76466 -377.76466 -0.085936565 -0.15233204 0.043177178 -0.14865484 -377.76466 0 124200 -377.76466 -377.76466 -0.073097758 0.12487399 -0.32426896 -0.019898309 -377.76466 0 124300 -377.76466 -377.76466 -0.10768941 -0.12073737 -0.10813387 -0.094196977 -377.76466 0 124340 -377.76466 -377.76466 0.0013434068 0.011301419 -0.0067062967 -0.00056490189 -377.76466 0 Loop time of 0.881322 on 1 procs for 773 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 = -377.754070874 -377.764658861 -377.764658861 Force two-norm initial, final = 0.715615 1.98108e-05 Force max component initial, final = 0.64704 1.44949e-05 Final line search alpha, max atom move = 1 1.44949e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80052 | 0.80052 | 0.80052 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017629 | 0.017629 | 0.017629 | 0.0 | 2.00 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.12 Other | | 0.06199 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17892 ave 17892 max 17892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17892 Ave neighs/atom = 154.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124340 -377.70021 -377.70021 242.2039 515.22493 185.15346 26.233314 -377.70021 0 124400 -377.71199 -377.71199 -13.19333 -15.031761 -2.5472734 -22.000954 -377.71199 0 124500 -377.71376 -377.71376 12.632374 35.847642 -3.6670372 5.7165169 -377.71376 0 124600 -377.71379 -377.71379 -0.013580228 0.10666381 -0.020509501 -0.126895 -377.71379 0 124700 -377.71379 -377.71379 -0.014511204 -0.017489843 0.0047784567 -0.030822226 -377.71379 0 124800 -377.71379 -377.71379 -7.1147387e-07 -1.0010367e-06 2.3063628e-06 -3.4397477e-06 -377.71379 0 124852 -377.71379 -377.71379 -1.7952181e-08 3.2841067e-06 -6.9248249e-07 -2.6454807e-06 -377.71379 0 Loop time of 0.603872 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.700212331 -377.713789468 -377.713789468 Force two-norm initial, final = 0.736833 5.56301e-09 Force max component initial, final = 0.660769 4.2165e-09 Final line search alpha, max atom move = 1 4.2165e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54911 | 0.54911 | 0.54911 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012029 | 0.012029 | 0.012029 | 0.0 | 1.99 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.11 Other | | 0.04199 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17892 ave 17892 max 17892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17892 Ave neighs/atom = 154.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124852 -377.65888 -377.65888 156.79086 396.48353 99.526315 -25.637277 -377.65888 0 124900 -377.66655 -377.66655 -15.578377 -23.862399 -5.6045654 -17.268165 -377.66655 0 125000 -377.66708 -377.66708 -1.7276886 -2.6721479 0.34040424 -2.8513221 -377.66708 0 125100 -377.66712 -377.66712 0.59434491 0.35858324 1.0106626 0.41378885 -377.66712 0 125200 -377.66712 -377.66712 0.0025738436 0.0033710079 0.0027219936 0.0016285295 -377.66712 0 125228 -377.66712 -377.66712 -1.4463629e-05 -0.00027571417 9.7046629e-05 0.00013527666 -377.66712 0 Loop time of 0.444782 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -377.658880057 -377.667121329 -377.667121329 Force two-norm initial, final = 0.57444 4.21595e-07 Force max component initial, final = 0.509032 3.54117e-07 Final line search alpha, max atom move = 1 3.54117e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40459 | 0.40459 | 0.40459 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086057 | 0.0086057 | 0.0086057 | 0.0 | 1.93 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.11 Other | | 0.03103 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17912 Ave neighs/atom = 154.414 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:32 LAMMPS (24 Oct 2018) Lattice spacing in x,y,z = 8.5 8.5 8.5 Created orthogonal box = (0 0 0) to (10.4103 6.01041 284.634) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 13.8804 12.0208 14.7224 Created 116 atoms Time spent = 0.00102091 secs 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 3 2 66 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 pair build: full/bin/atomonly stencil: full/bin/3d 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) = 4.367 | 4.367 | 4.367 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -0.26341593 -0.26341593 -44.976005 -8.8708662e-30 -4.4354331e-29 -134.92802 -0.26341593 0 100 -370.69676 -370.69676 -1480.7813 -1088.3119 -1088.3119 -2265.7199 -370.69676 0 200 -378.77958 -378.77958 -294.79621 -440.48524 -224.41168 -219.4917 -378.77958 0 300 -379.70827 -379.70827 89.086497 336.52819 124.48553 -193.75423 -379.70827 0 400 -379.79596 -379.79596 -1006.293 -1081.2821 -1081.2722 -856.32476 -379.79596 0 500 -379.84409 -379.84409 75.362874 216.20163 216.18296 -206.29597 -379.84409 0 600 -379.91339 -379.91339 229.03259 145.54801 145.54819 396.00156 -379.91339 0 700 -379.96383 -379.96383 -507.79899 -926.56999 -926.56494 329.73797 -379.96383 0 800 -380.11334 -380.11334 -587.06546 -823.20803 -823.18748 -114.80088 -380.11334 0 900 -380.14334 -380.14334 164.57071 398.06007 398.06033 -302.40826 -380.14334 0 1000 -380.20378 -380.20378 83.543629 110.03953 110.03984 30.551516 -380.20378 0 1100 -380.23766 -380.23766 -127.4929 -43.389304 -43.389322 -295.70006 -380.23766 0 1200 -380.25457 -380.25457 -521.43288 -433.36948 -433.36972 -697.55943 -380.25457 0 1300 -380.39562 -380.39562 36.540641 -195.08249 -195.08276 499.78718 -380.39562 0 1400 -380.43068 -380.43068 -163.246 -100.32661 -100.32668 -289.08472 -380.43068 0 1500 -380.44113 -380.44113 59.304232 148.55644 148.55659 -119.20033 -380.44113 0 1600 -380.49357 -380.49357 103.98632 112.96455 112.96464 86.02976 -380.49357 0 1700 -380.50145 -380.50145 106.20845 153.37862 153.37877 11.867977 -380.50145 0 1800 -380.51397 -380.51397 -322.40294 -591.69249 -591.6959 216.17956 -380.51397 0 1900 -380.85418 -380.85418 -91.933713 -40.156501 -40.165621 -195.47902 -380.85418 0 2000 -380.85776 -380.85776 76.789964 67.317307 67.317396 95.735189 -380.85776 0 2100 -380.86169 -380.86169 -398.50064 -371.25255 -371.25315 -452.99621 -380.86169 0 2200 -380.91885 -380.91885 -82.677015 -60.245786 -60.242959 -127.5423 -380.91885 0 2300 -380.93039 -380.93039 -55.976508 -34.377245 -34.377047 -99.175231 -380.93039 0 2400 -380.93307 -380.93307 58.127986 89.486538 91.187789 -6.290367 -380.93307 0 2500 -380.93549 -380.93549 80.36535 101.36761 133.15629 6.5721578 -380.93549 0 2600 -380.95007 -380.95007 18.27504 27.925886 22.885785 4.0134492 -380.95007 0 2700 -380.95134 -380.95134 32.111687 50.527542 50.527551 -4.7200337 -380.95134 0 2800 -380.95208 -380.95208 -51.890247 -75.018828 -75.019102 -5.6328123 -380.95208 0 2900 -380.95259 -380.95259 -284.98535 -165.52867 -165.52878 -523.89862 -380.95259 0 3000 -380.95624 -380.95624 -23.613187 172.94683 172.94784 -416.73423 -380.95624 0 3100 -380.9568 -380.9568 -62.50093 -22.692438 -22.692411 -142.11794 -380.9568 0 3200 -380.95806 -380.95806 19.497584 25.772902 25.772958 6.9468918 -380.95806 0 3300 -380.96046 -380.96046 25.352626 13.867475 13.867995 48.322408 -380.96046 0 3400 -380.96225 -380.96225 30.762398 33.604196 33.604268 25.078731 -380.96225 0 3500 -380.96469 -380.96469 -10.125414 4.343703 4.3437275 -39.063672 -380.96469 0 3600 -380.96544 -380.96544 -90.942398 -48.29544 -48.295474 -176.23628 -380.96544 0 3700 -380.96652 -380.96652 -121.89852 -28.342512 -28.342316 -309.01073 -380.96652 0 3800 -380.96687 -380.96687 -79.217437 -96.636249 -96.636635 -44.379427 -380.96687 0 3900 -380.96917 -380.96917 23.085605 25.641161 25.641216 17.974438 -380.96917 0 4000 -380.96962 -380.96962 -52.708994 -66.926534 -66.926835 -24.273611 -380.96962 0 4100 -380.9703 -380.9703 -7.2519061 -6.4169697 -6.4170151 -8.9217336 -380.9703 0 4200 -380.97079 -380.97079 16.565292 23.225135 23.2252 3.2455402 -380.97079 0 4300 -380.97128 -380.97128 23.540792 40.762004 40.762168 -10.901796 -380.97128 0 4400 -380.97166 -380.97166 -85.783431 -85.551768 -85.552092 -86.246432 -380.97166 0 4500 -380.97573 -380.97573 -7.1638562 -4.8498189 -4.8498673 -11.791883 -380.97573 0 4600 -380.97739 -380.97739 15.062735 23.762311 23.762127 -2.3362325 -380.97739 0 4700 -380.9777 -380.9777 -10.135069 -0.32836335 -0.32826889 -29.748575 -380.9777 0 4800 -380.97906 -380.97906 -58.684193 -70.041568 -70.041959 -35.969053 -380.97906 0 4900 -380.9793 -380.9793 -86.02097 -49.003888 -49.003968 -160.05505 -380.9793 0 5000 -380.97944 -380.97944 0.30038401 13.986217 13.986296 -27.071361 -380.97944 0 5043 -380.97948 -380.97948 -2.0032456 6.3031342 6.3031557 -18.616027 -380.97948 0 Loop time of 9.26501 on 1 procs for 5043 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.263415932265 -380.979482153 -380.979484616 Force two-norm initial, final = 1.53067 0.132319 Force max component initial, final = 1.49985 0.113508 Final line search alpha, max atom move = 0.141799 0.0160953 Iterations, force evaluations = 5043 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.068 | 5.068 | 5.068 | 0.0 | 54.70 Neigh | 3.5779 | 3.5779 | 3.5779 | 0.0 | 38.62 Comm | 0.24479 | 0.24479 | 0.24479 | 0.0 | 2.64 Output | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3733 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2013 ave 2013 max 2013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18984 ave 18984 max 18984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18984 Ave neighs/atom = 163.655 Neighbor list builds = 7048 Dangerous builds = 5666 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 5043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5043 -221.9053 -221.9053 187416.91 466298.14 -52976.579 148929.15 -221.9053 0 5100 -356.66744 -356.66744 5657.9192 24872.276 -21233.02 13334.502 -356.66744 0 5200 -368.2202 -368.2202 48.657274 -1085.5028 3047.5543 -1816.0796 -368.2202 0 5300 -373.78701 -373.78701 668.94432 2750.7947 2499.7897 -3243.7514 -373.78701 0 5400 -377.71186 -377.71186 2316.0306 4445.0483 -434.69505 2937.7386 -377.71186 0 5500 -379.74156 -379.74156 316.73087 1170.2995 345.4404 -565.54732 -379.74156 0 5600 -381.03147 -381.03147 1995.0902 1572.9861 76.678682 4335.6059 -381.03147 0 5700 -381.76876 -381.76876 -713.8353 -350.88227 -1473.479 -317.14458 -381.76876 0 5800 -382.28619 -382.28619 498.81686 953.52255 60.079493 482.84854 -382.28619 0 5900 -382.74786 -382.74786 -363.37105 259.85356 -935.30394 -414.66279 -382.74786 0 6000 -382.85659 -382.85659 -123.88438 -247.96019 58.147634 -181.84058 -382.85659 0 6100 -382.97758 -382.97758 -670.55168 -830.90777 -177.19622 -1003.5511 -382.97758 0 6200 -383.43565 -383.43565 -315.30215 -698.98564 -282.27137 35.350573 -383.43565 0 6300 -383.47077 -383.47077 -407.31394 -540.97491 -309.60455 -371.36237 -383.47077 0 6400 -383.49393 -383.49393 84.62127 225.16194 13.406109 15.295763 -383.49393 0 6500 -383.51382 -383.51382 55.593034 -74.729539 66.441799 175.06684 -383.51382 0 6600 -383.53266 -383.53266 -94.590995 2.4386338 -121.73918 -164.47244 -383.53266 0 6700 -383.53426 -383.53426 -19.082175 -41.303412 -34.838497 18.895383 -383.53426 0 6800 -383.53478 -383.53478 9.6171325 8.7646912 5.9945529 14.092153 -383.53478 0 6900 -383.53507 -383.53507 17.729825 50.898329 2.5437786 -0.25263262 -383.53507 0 7000 -383.53517 -383.53517 -2.5757443 3.861241 -4.8362849 -6.752189 -383.53517 0 7100 -383.53546 -383.53546 -2.1707856 -1.1517782 -0.54506257 -4.815516 -383.53546 0 7200 -383.53551 -383.53551 2.2171662 3.2973934 2.7988428 0.55526224 -383.53551 0 7300 -383.53557 -383.53557 -24.10111 -27.857619 -15.044955 -29.400755 -383.53557 0 7400 -383.53559 -383.53559 4.564213 4.5973033 8.869036 0.22629965 -383.53559 0 7500 -383.62698 -383.62698 -838.85564 -366.57483 -1023.3118 -1126.6803 -383.62698 0 7600 -384.2236 -384.2236 -772.5202 -1586.2333 -770.79998 39.47267 -384.2236 0 7700 -385.05101 -385.05101 -108.34584 649.49926 -787.44507 -187.09171 -385.05101 0 7800 -385.19058 -385.19058 219.89254 537.88054 37.055718 84.741377 -385.19058 0 7900 -385.23687 -385.23687 81.083538 34.762209 164.21662 44.27179 -385.23687 0 8000 -385.24668 -385.24668 31.787951 73.313755 32.702852 -10.652755 -385.24668 0 8100 -385.24768 -385.24768 98.208079 175.64639 40.278268 78.699582 -385.24768 0 8200 -385.2516 -385.2516 69.759378 43.801564 54.076741 111.39983 -385.2516 0 8300 -385.25189 -385.25189 -0.60279795 -11.835414 34.771662 -24.744642 -385.25189 0 8400 -385.25196 -385.25196 -1.9894753 -2.4144744 1.6638144 -5.217766 -385.25196 0 8500 -385.25212 -385.25212 -0.35561062 -0.13850414 0.13043968 -1.0587674 -385.25212 0 8600 -385.25212 -385.25212 -0.64194248 -2.7835253 -0.95265827 1.8103561 -385.25212 0 8700 -385.25212 -385.25212 0.072288032 0.63084957 -0.35240515 -0.061580319 -385.25212 0 8800 -385.25212 -385.25212 0.022251505 0.070738162 -0.10147997 0.097496325 -385.25212 0 8900 -385.25212 -385.25212 -0.075545859 0.023379129 -0.083453544 -0.16656316 -385.25212 0 9000 -385.25212 -385.25212 0.35538678 0.49121145 0.35292196 0.22202693 -385.25212 0 9100 -385.25212 -385.25212 0.0009609598 -4.5195684e-05 -0.0023360883 0.0052641633 -385.25212 0 9200 -385.25212 -385.25212 -0.0036940393 -0.0051678174 -0.0020423673 -0.0038719332 -385.25212 0 9239 -385.25212 -385.25212 -0.0007022634 -3.004461e-05 0.0011119369 -0.0031886825 -385.25212 0 Loop time of 5.25818 on 1 procs for 4196 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 = -221.905301172 -385.252121762 -385.252121762 Force two-norm initial, final = 570.621 4.17478e-06 Force max component initial, final = 540.122 3.55193e-06 Final line search alpha, max atom move = 1 3.55193e-06 Iterations, force evaluations = 4196 8247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6554 | 4.6554 | 4.6554 | 0.0 | 88.54 Neigh | 0.14505 | 0.14505 | 0.14505 | 0.0 | 2.76 Comm | 0.10102 | 0.10102 | 0.10102 | 0.0 | 1.92 Output | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3558 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2334 ave 2334 max 2334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18564 ave 18564 max 18564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18564 Ave neighs/atom = 160.034 Neighbor list builds = 270 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9239 -328.78313 -328.78313 37290.478 16527.826 48894.978 46448.629 -328.78313 0 9300 -361.65197 -361.65197 2582.8352 8247.3328 -2007.592 1508.7647 -361.65197 0 9400 -373.05288 -373.05288 -1886.7441 -3854.5141 -1480.1202 -325.5979 -373.05288 0 9500 -375.6921 -375.6921 -462.09357 608.14334 -1188.086 -806.33805 -375.6921 0 9600 -376.0525 -376.0525 40.033513 141.18937 43.179766 -64.268601 -376.0525 0 9700 -376.05591 -376.05591 16.328306 26.684374 12.405573 9.8949705 -376.05591 0 9800 -376.05617 -376.05617 2.4074455 1.4261666 1.9733177 3.8228522 -376.05617 0 9900 -376.05617 -376.05617 -0.24163491 -0.27130065 -0.34402257 -0.10958151 -376.05617 0 10000 -376.05617 -376.05617 -0.0092040282 -0.012997695 -0.01005303 -0.0045613595 -376.05617 0 10100 -376.05617 -376.05617 -9.7728946e-05 -0.00010280324 -0.00012604214 -6.434146e-05 -376.05617 0 10200 -376.05617 -376.05617 7.2042691e-08 -1.7689269e-07 -9.7389795e-07 1.3669187e-06 -376.05617 0 10300 -376.05617 -376.05617 3.6359353e-09 -2.87423e-09 9.5838425e-09 4.1981933e-09 -376.05617 0 10400 -376.05617 -376.05617 -1.9395427e-09 -4.7330544e-10 -2.7754609e-09 -2.5698618e-09 -376.05617 0 10401 -376.05617 -376.05617 -3.2420223e-09 -3.8948116e-09 -1.4368816e-09 -4.3943737e-09 -376.05617 0 Loop time of 1.31591 on 1 procs for 1162 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 = -328.783125732 -376.056170706 -376.056170706 Force two-norm initial, final = 86.082 7.78423e-12 Force max component initial, final = 59.0877 5.26277e-12 Final line search alpha, max atom move = 1 5.26277e-12 Iterations, force evaluations = 1162 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1776 | 1.1776 | 1.1776 | 0.0 | 89.49 Neigh | 0.017486 | 0.017486 | 0.017486 | 0.0 | 1.33 Comm | 0.026098 | 0.026098 | 0.026098 | 0.0 | 1.98 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.11 Other | | 0.09309 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 33 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10401 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10401 -376.0426 -376.0426 81.954631 82.33801 14.940426 148.58546 -376.0426 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 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 : 10401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10401 -376.0426 -376.0426 81.954631 82.33801 14.940426 148.58546 -376.0426 0 10500 -376.04323 -376.04323 -2.7424453 -4.5689501 0.28073451 -3.9391203 -376.04323 0 10600 -376.04323 -376.04323 0.72758164 -1.0999744 1.2524813 2.030238 -376.04323 0 10700 -376.04323 -376.04323 0.15124787 0.32337562 0.059658452 0.070709545 -376.04323 0 10800 -376.04323 -376.04323 0.0028730281 0.0018467573 -0.0040576255 0.010829952 -376.04323 0 10900 -376.04323 -376.04323 4.9061697e-05 6.727512e-05 0.00011354755 -3.3637581e-05 -376.04323 0 11000 -376.04323 -376.04323 1.2568712e-07 2.1760976e-08 2.2765178e-07 1.2764862e-07 -376.04323 0 11041 -376.04323 -376.04323 -2.2653116e-09 -4.5072338e-09 8.9180934e-10 -3.1805102e-09 -376.04323 0 Loop time of 0.761137 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.04259528 -376.043234874 -376.043234874 Force two-norm initial, final = 0.243815 2.0273e-11 Force max component initial, final = 0.19441 5.89913e-12 Final line search alpha, max atom move = 1 5.89913e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69234 | 0.69234 | 0.69234 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014564 | 0.014564 | 0.014564 | 0.0 | 1.91 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.11 Other | | 0.05327 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 153.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11041 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11041 -376.03064 -376.03064 79.242287 85.389708 15.421601 136.91555 -376.03064 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 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 : 11041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11041 -376.03064 -376.03064 79.242287 85.389708 15.421601 136.91555 -376.03064 0 11100 -376.03124 -376.03124 9.4728519 4.7161257 12.197037 11.505392 -376.03124 0 11200 -376.03128 -376.03128 0.15889302 -0.22987802 2.0548781 -1.348321 -376.03128 0 11300 -376.03129 -376.03129 0.33956966 0.64360877 0.59672705 -0.22162685 -376.03129 0 11400 -376.03129 -376.03129 0.0089269872 0.060294215 -0.035359728 0.0018464751 -376.03129 0 11500 -376.03129 -376.03129 0.0058710944 0.02067191 -0.011153995 0.0080953683 -376.03129 0 11572 -376.03129 -376.03129 0.00059074229 0.00057693373 0.00063396696 0.00056132617 -376.03129 0 Loop time of 0.62822 on 1 procs for 531 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 = -376.030635822 -376.031286553 -376.031286553 Force two-norm initial, final = 0.233589 1.58422e-06 Force max component initial, final = 0.179196 8.29969e-07 Final line search alpha, max atom move = 1 8.29969e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57051 | 0.57051 | 0.57051 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012248 | 0.012248 | 0.012248 | 0.0 | 1.95 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.10 Other | | 0.04471 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 153.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11572 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11572 -376.01974 -376.01974 79.044994 95.669548 9.0752588 132.39018 -376.01974 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 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 : 11572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11572 -376.01974 -376.01974 79.044994 95.669548 9.0752588 132.39018 -376.01974 0 11600 -376.02025 -376.02025 16.8322 32.565929 12.937158 4.9935138 -376.02025 0 11700 -376.02033 -376.02033 -5.1803096 -0.98247819 -8.2963518 -6.2620988 -376.02033 0 11800 -376.02034 -376.02034 -0.52627268 -0.13425705 -1.1092327 -0.33532827 -376.02034 0 11900 -376.02034 -376.02034 -0.065571041 -0.034408809 -0.043981855 -0.11832246 -376.02034 0 11989 -376.02034 -376.02034 -1.8772969e-05 -0.00079695461 0.00028494548 0.00045569022 -376.02034 0 Loop time of 0.480647 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.019744734 -376.020338866 -376.020338866 Force two-norm initial, final = 0.235355 1.27986e-06 Force max component initial, final = 0.173326 1.04355e-06 Final line search alpha, max atom move = 1 1.04355e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43682 | 0.43682 | 0.43682 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094197 | 0.0094197 | 0.0094197 | 0.0 | 1.96 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.10 Other | | 0.03383 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11989 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11989 -376.00977 -376.00977 76.980456 105.43535 -0.21977527 125.72579 -376.00977 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 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 : 11989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11989 -376.00977 -376.00977 76.980456 105.43535 -0.21977527 125.72579 -376.00977 0 12000 -376.01021 -376.01021 -61.968007 -27.072199 -104.41675 -54.415074 -376.01021 0 12100 -376.01035 -376.01035 -4.95096 -6.5228187 6.1640385 -14.4941 -376.01035 0 12200 -376.01036 -376.01036 -0.0070618892 0.028243227 -0.16846841 0.11903951 -376.01036 0 12300 -376.01036 -376.01036 0.042642397 0.047845434 0.04367617 0.036405588 -376.01036 0 12400 -376.01036 -376.01036 0.00035904037 0.00028248037 0.00045137348 0.00034326727 -376.01036 0 12424 -376.01036 -376.01036 0.00030592926 0.00024806094 0.00063855309 3.1173743e-05 -376.01036 0 Loop time of 0.505962 on 1 procs for 435 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 = -376.009773588 -376.010358713 -376.010358713 Force two-norm initial, final = 0.235838 9.2481e-07 Force max component initial, final = 0.164647 8.36508e-07 Final line search alpha, max atom move = 1 8.36508e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45809 | 0.45809 | 0.45809 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099344 | 0.0099344 | 0.0099344 | 0.0 | 1.96 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.10 Other | | 0.03733 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17812 ave 17812 max 17812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17812 Ave neighs/atom = 153.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12424 -376.00087 -376.00087 82.602902 119.12273 1.6817115 127.00427 -376.00087 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 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 : 12424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12424 -376.00087 -376.00087 82.602902 119.12273 1.6817115 127.00427 -376.00087 0 12500 -376.00148 -376.00148 1.707949 5.7161117 -1.8843135 1.2920489 -376.00148 0 12600 -376.0015 -376.0015 -3.1839747 -0.86416125 -4.9419108 -3.7458522 -376.0015 0 12700 -376.0015 -376.0015 -0.78069893 -0.71322022 -1.3067766 -0.32209994 -376.0015 0 12800 -376.0015 -376.0015 -0.40246665 -1.1588673 1.0074745 -1.0560071 -376.0015 0 12900 -376.0015 -376.0015 0.0014131496 0.0012455957 0.00299502 -1.1669583e-06 -376.0015 0 13000 -376.0015 -376.0015 1.127277e-08 -1.5423577e-05 -3.2352238e-06 1.8692619e-05 -376.0015 0 13100 -376.0015 -376.0015 2.9191967e-08 2.1035691e-08 1.4105983e-08 5.2434228e-08 -376.0015 0 13120 -376.0015 -376.0015 2.2685766e-08 1.5044322e-08 2.7827919e-08 2.5185056e-08 -376.0015 0 Loop time of 0.807155 on 1 procs for 696 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 = -376.000867609 -376.001502068 -376.001502068 Force two-norm initial, final = 0.248443 5.60981e-11 Force max component initial, final = 0.166369 3.64666e-11 Final line search alpha, max atom move = 1 3.64666e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73495 | 0.73495 | 0.73495 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015561 | 0.015561 | 0.015561 | 0.0 | 1.93 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.10 Other | | 0.0557 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17796 Ave neighs/atom = 153.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13120 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13120 -375.99313 -375.99313 61.626662 75.708912 -3.2935312 112.4646 -375.99313 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 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 : 13120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13120 -375.99313 -375.99313 61.626662 75.708912 -3.2935312 112.4646 -375.99313 0 13200 -375.99366 -375.99366 2.7513187 1.5367743 1.5133349 5.2038469 -375.99366 0 13300 -375.99368 -375.99368 -2.3167313 -3.576281 -0.73773613 -2.6361768 -375.99368 0 13400 -375.99368 -375.99368 -0.01739826 -0.048329601 0.0080904912 -0.011955671 -375.99368 0 13500 -375.99368 -375.99368 0.00016846626 0.0026969292 -0.0053330273 0.0031414969 -375.99368 0 13513 -375.99368 -375.99368 0.00015433509 0.0017412726 -0.00053664859 -0.00074161871 -375.99368 0 Loop time of 0.453121 on 1 procs for 393 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 = -375.993133088 -375.993682697 -375.993682697 Force two-norm initial, final = 0.200732 2.65981e-06 Force max component initial, final = 0.147369 2.2822e-06 Final line search alpha, max atom move = 1 2.2822e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41141 | 0.41141 | 0.41141 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008924 | 0.008924 | 0.008924 | 0.0 | 1.97 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.10 Other | | 0.03225 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13513 -375.98596 -375.98596 44.392788 40.787981 -7.9666865 100.35707 -375.98596 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: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 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 : 13513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13513 -375.98596 -375.98596 44.392788 40.787981 -7.9666865 100.35707 -375.98596 0 13600 -375.98647 -375.98647 6.9577175 14.569678 1.1122909 5.1911833 -375.98647 0 13700 -375.98649 -375.98649 -0.75823623 -0.63823017 -1.319522 -0.31695647 -375.98649 0 13800 -375.98649 -375.98649 0.37396539 0.21395652 0.67523057 0.23270909 -375.98649 0 13900 -375.98649 -375.98649 -0.0035430601 -0.0012396678 -0.0042552421 -0.0051342703 -375.98649 0 14000 -375.98649 -375.98649 -9.1500487e-05 0.00035716076 -0.00031671641 -0.00031494581 -375.98649 0 14100 -375.98649 -375.98649 -6.2960497e-05 -0.00010406892 -5.1850324e-05 -3.2962245e-05 -375.98649 0 14200 -375.98649 -375.98649 -3.1767767e-05 -4.4084749e-05 -3.7823543e-05 -1.3395009e-05 -375.98649 0 14300 -375.98649 -375.98649 1.8002424e-07 2.4605898e-07 1.7910422e-07 1.1490953e-07 -375.98649 0 14364 -375.98649 -375.98649 -3.3833685e-09 1.115637e-08 -7.127707e-09 -1.4178769e-08 -375.98649 0 Loop time of 0.975148 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.985961357 -375.986486595 -375.986486595 Force two-norm initial, final = 0.168277 2.70848e-11 Force max component initial, final = 0.131533 1.85816e-11 Final line search alpha, max atom move = 1 1.85816e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88351 | 0.88351 | 0.88351 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019149 | 0.019149 | 0.019149 | 0.0 | 1.96 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.12 Other | | 0.07121 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14364 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14364 -375.97943 -375.97943 44.127512 43.882256 -9.2859344 97.786216 -375.97943 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: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 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 : 14364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14364 -375.97943 -375.97943 44.127512 43.882256 -9.2859344 97.786216 -375.97943 0 14400 -375.97992 -375.97992 -8.040395 -3.28785 -6.7344721 -14.098863 -375.97992 0 14500 -375.97998 -375.97998 -15.987184 -16.430442 -20.176005 -11.355104 -375.97998 0 14600 -375.97998 -375.97998 0.22182289 0.19377628 0.24489579 0.22679658 -375.97998 0 14700 -375.97998 -375.97998 -0.00011883983 -0.00016990937 -0.00065242278 0.00046581267 -375.97998 0 14746 -375.97998 -375.97998 6.016166e-07 2.7096865e-06 2.0932234e-06 -2.9980601e-06 -375.97998 0 Loop time of 0.449622 on 1 procs for 382 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 = -375.979428446 -375.979984581 -375.979984581 Force two-norm initial, final = 0.167304 9.16214e-08 Force max component initial, final = 0.128189 2.2354e-08 Final line search alpha, max atom move = 1 2.2354e-08 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4089 | 0.4089 | 0.4089 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085816 | 0.0085816 | 0.0085816 | 0.0 | 1.91 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.11 Other | | 0.03156 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14746 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14746 -375.97368 -375.97368 43.622175 46.667768 -10.605066 94.803822 -375.97368 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 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 : 14746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14746 -375.97368 -375.97368 43.622175 46.667768 -10.605066 94.803822 -375.97368 0 14800 -375.97421 -375.97421 -1.3341676 18.533148 7.3302489 -29.865899 -375.97421 0 14900 -375.97427 -375.97427 -1.8357289 -0.82057726 -3.81025 -0.87635931 -375.97427 0 15000 -375.97427 -375.97427 -1.1506983 -0.53950775 -1.061127 -1.85146 -375.97427 0 15100 -375.97427 -375.97427 -1.5931592 -1.7080619 -1.4704257 -1.6009902 -375.97427 0 15200 -375.97427 -375.97427 -0.009360906 -0.020169016 -0.015806091 0.0078923887 -375.97427 0 15267 -375.97427 -375.97427 0.009404146 0.00013864765 0.02084153 0.0072322603 -375.97427 0 Loop time of 0.600217 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.973677589 -375.974272945 -375.974272945 Force two-norm initial, final = 0.165907 3.83816e-05 Force max component initial, final = 0.124306 2.73346e-05 Final line search alpha, max atom move = 1 2.73346e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54567 | 0.54567 | 0.54567 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 1.98 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.04194 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15267 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15267 -375.96883 -375.96883 42.491756 48.76182 -11.741625 90.455072 -375.96883 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17776 ave 17776 max 17776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17776 Ave neighs/atom = 153.241 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 : 15267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15267 -375.96883 -375.96883 42.491756 48.76182 -11.741625 90.455072 -375.96883 0 15300 -375.96933 -375.96933 1.2159736 -0.18845968 6.9740451 -3.1376645 -375.96933 0 15400 -375.96943 -375.96943 0.19627929 -0.0010315385 -1.1965982 1.7864675 -375.96943 0 15500 -375.96943 -375.96943 -0.038632203 0.019988335 -0.0011798938 -0.13470505 -375.96943 0 15600 -375.96943 -375.96943 -0.025626075 -0.043334555 -0.041019259 0.0074755907 -375.96943 0 15700 -375.96943 -375.96943 1.2462098e-06 6.1448813e-05 2.1201171e-05 -7.8911355e-05 -375.96943 0 15800 -375.96943 -375.96943 7.4242184e-08 1.4401414e-08 1.2809217e-08 1.9551592e-07 -375.96943 0 15830 -375.96943 -375.96943 -6.1194557e-09 -7.9337841e-09 -5.2640457e-09 -5.1605371e-09 -375.96943 0 Loop time of 0.658549 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.968834286 -375.969434832 -375.969434832 Force two-norm initial, final = 0.162819 1.4748e-11 Force max component initial, final = 0.118631 1.04081e-11 Final line search alpha, max atom move = 1 1.04081e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59872 | 0.59872 | 0.59872 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012868 | 0.012868 | 0.012868 | 0.0 | 1.95 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.10 Other | | 0.04616 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17776 ave 17776 max 17776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17776 Ave neighs/atom = 153.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15830 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15830 -375.96476 -375.96476 28.486239 36.642603 -13.251245 62.067359 -375.96476 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 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 : 15830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15830 -375.96476 -375.96476 28.486239 36.642603 -13.251245 62.067359 -375.96476 0 15900 -375.96523 -375.96523 0.90775164 -1.8879368 -0.76101152 5.3722032 -375.96523 0 16000 -375.96524 -375.96524 -0.67433295 -0.14705097 -0.8495288 -1.0264191 -375.96524 0 16100 -375.96524 -375.96524 -0.5182192 -0.86642742 1.1075869 -1.795817 -375.96524 0 16200 -375.96524 -375.96524 0.094495002 0.50853661 0.54315618 -0.76820778 -375.96524 0 16300 -375.96524 -375.96524 0.023564732 0.011343869 -0.11435271 0.17370304 -375.96524 0 16400 -375.96524 -375.96524 0.0011801097 0.0006034654 0.0011778294 0.0017590343 -375.96524 0 16500 -375.96524 -375.96524 0.00061079779 0.0021777013 -0.0013212093 0.00097590133 -375.96524 0 16600 -375.96524 -375.96524 1.1164535e-06 9.5959222e-07 8.576851e-07 1.5320831e-06 -375.96524 0 16684 -375.96524 -375.96524 -1.7566441e-08 -1.0245066e-08 -2.2179963e-08 -2.0274293e-08 -375.96524 0 Loop time of 1.00096 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.964755684 -375.965244142 -375.965244142 Force two-norm initial, final = 0.129479 4.64103e-11 Force max component initial, final = 0.0814185 2.90997e-11 Final line search alpha, max atom move = 1 2.90997e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90264 | 0.90264 | 0.90264 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024664 | 0.024664 | 0.024664 | 0.0 | 2.46 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.11 Other | | 0.07241 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16684 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16684 -375.96116 -375.96116 27.909902 38.885836 -15.086534 59.930403 -375.96116 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 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 : 16684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16684 -375.96116 -375.96116 27.909902 38.885836 -15.086534 59.930403 -375.96116 0 16700 -375.96156 -375.96156 -42.141817 -75.076298 -76.635174 25.286019 -375.96156 0 16800 -375.96166 -375.96166 -7.7828838 -6.7732149 -1.4320449 -15.143392 -375.96166 0 16900 -375.96167 -375.96167 0.29340723 1.0331867 -0.50114294 0.34817794 -375.96167 0 17000 -375.96167 -375.96167 0.016761541 -0.010187465 0.088123681 -0.027651594 -375.96167 0 17100 -375.96167 -375.96167 -7.4879487e-05 -1.4121775e-06 0.0014901525 -0.0017133788 -375.96167 0 17200 -375.96167 -375.96167 -1.0662841e-07 -4.3055276e-07 7.7987257e-08 3.2680286e-08 -375.96167 0 17247 -375.96167 -375.96167 -5.2735855e-08 9.983258e-08 -4.4855205e-08 -2.1318494e-07 -375.96167 0 Loop time of 0.650543 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.961157834 -375.961671187 -375.961671187 Force two-norm initial, final = 0.129593 3.15668e-10 Force max component initial, final = 0.0786273 2.79668e-10 Final line search alpha, max atom move = 1 2.79668e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58949 | 0.58949 | 0.58949 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012424 | 0.012424 | 0.012424 | 0.0 | 1.91 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.10 Other | | 0.04786 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17247 -375.95823 -375.95823 27.051757 42.550191 -16.954778 55.559858 -375.95823 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: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 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 : 17247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17247 -375.95823 -375.95823 27.051757 42.550191 -16.954778 55.559858 -375.95823 0 17300 -375.95872 -375.95872 -0.54056261 1.5126386 0.29279018 -3.4271166 -375.95872 0 17400 -375.95876 -375.95876 -0.06114507 -0.83611892 0.2981363 0.35454741 -375.95876 0 17500 -375.95876 -375.95876 -0.14738881 -0.25084956 -0.16370479 -0.027612084 -375.95876 0 17600 -375.95876 -375.95876 -0.0011233522 -0.04921551 0.011818301 0.034027152 -375.95876 0 17700 -375.95876 -375.95876 5.5779202e-05 4.5293555e-05 7.0007213e-05 5.203684e-05 -375.95876 0 17800 -375.95876 -375.95876 2.011126e-07 4.9179397e-08 2.9183235e-07 2.6232607e-07 -375.95876 0 17881 -375.95876 -375.95876 4.827981e-09 6.5325623e-09 9.4887776e-09 -1.5373969e-09 -375.95876 0 Loop time of 0.753071 on 1 procs for 634 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 = -375.958226633 -375.958757456 -375.958757456 Force two-norm initial, final = 0.128521 1.91249e-11 Force max component initial, final = 0.0729052 1.24536e-11 Final line search alpha, max atom move = 1 1.24536e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68417 | 0.68417 | 0.68417 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014743 | 0.014743 | 0.014743 | 0.0 | 1.96 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.10 Other | | 0.05328 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17881 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17881 -375.95616 -375.95616 1.1135855 -16.656644 -18.713636 38.711037 -375.95616 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: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 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 : 17881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17881 -375.95616 -375.95616 1.1135855 -16.656644 -18.713636 38.711037 -375.95616 0 17900 -375.95664 -375.95664 12.525475 -16.851924 53.352636 1.075712 -375.95664 0 18000 -375.95674 -375.95674 2.4435541 5.110235 0.30519654 1.9152308 -375.95674 0 18100 -375.95675 -375.95675 -0.23742306 -0.25263916 -0.24326834 -0.21636167 -375.95675 0 18200 -375.95675 -375.95675 0.00011053426 3.4491644e-05 -9.2702987e-05 0.00038981413 -375.95675 0 18225 -375.95675 -375.95675 -6.9323123e-05 -0.00016075232 4.8915494e-06 -5.2108593e-05 -375.95675 0 Loop time of 0.402335 on 1 procs for 344 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.956156026 -375.956751287 -375.956751287 Force two-norm initial, final = 0.110879 1.00799e-06 Force max component initial, final = 0.0508054 3.45154e-07 Final line search alpha, max atom move = 1 3.45154e-07 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3662 | 0.3662 | 0.3662 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078132 | 0.0078132 | 0.0078132 | 0.0 | 1.94 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.10 Other | | 0.02784 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17772 ave 17772 max 17772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17772 Ave neighs/atom = 153.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18225 -375.95526 -375.95526 -5.0925953 -22.716294 -21.064599 28.503108 -375.95526 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: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 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 : 18225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18225 -375.95526 -375.95526 -5.0925953 -22.716294 -21.064599 28.503108 -375.95526 0 18300 -375.9558 -375.9558 6.1339535 7.1128407 6.031299 5.2577208 -375.9558 0 18400 -375.95582 -375.95582 -0.38253344 0.99570507 -0.82287068 -1.3204347 -375.95582 0 18500 -375.95582 -375.95582 -0.094866989 -0.07184377 -0.098642927 -0.11411427 -375.95582 0 18600 -375.95582 -375.95582 0.014556305 1.830092e-05 0.063360568 -0.019709955 -375.95582 0 18617 -375.95582 -375.95582 -0.0010402996 -0.010945742 0.0056587907 0.0021660528 -375.95582 0 Loop time of 0.469908 on 1 procs for 392 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.95526078 -375.955815753 -375.955815753 Force two-norm initial, final = 0.108324 1.72373e-05 Force max component initial, final = 0.0415015 1.43715e-05 Final line search alpha, max atom move = 1 1.43715e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42731 | 0.42731 | 0.42731 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089767 | 0.0089767 | 0.0089767 | 0.0 | 1.91 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.10 Other | | 0.03308 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17760 ave 17760 max 17760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17760 Ave neighs/atom = 153.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18617 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18617 -375.95531 -375.95531 -5.6999152 -15.834963 -23.483712 22.21893 -375.95531 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 18617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18617 -375.95531 -375.95531 -5.6999152 -15.834963 -23.483712 22.21893 -375.95531 0 18700 -375.95581 -375.95581 0.15961738 1.7179899 0.76272709 -2.0018649 -375.95581 0 18800 -375.95581 -375.95581 -0.45504439 -0.8052319 -0.57510171 0.015200421 -375.95581 0 18900 -375.95581 -375.95581 -0.54115129 -0.54774411 -0.3773503 -0.69835946 -375.95581 0 19000 -375.95581 -375.95581 -0.12298688 -0.10213454 -0.12419578 -0.1426303 -375.95581 0 19100 -375.95581 -375.95581 -0.056616598 -0.069390221 -0.1051717 0.0047121285 -375.95581 0 19200 -375.95581 -375.95581 -0.047664688 -0.025164414 -0.012414126 -0.10541552 -375.95581 0 19300 -375.95581 -375.95581 -0.022915989 -0.019155584 -0.016252669 -0.033339714 -375.95581 0 19400 -375.95581 -375.95581 4.32563e-05 0.00036859012 -0.00025749756 1.8676331e-05 -375.95581 0 19420 -375.95581 -375.95581 2.1481863e-05 0.00020345925 -0.00012150189 -1.7511773e-05 -375.95581 0 Loop time of 0.9508 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.95531491 -375.955813679 -375.955813679 Force two-norm initial, final = 0.103865 3.19221e-07 Force max component initial, final = 0.0408198 2.67127e-07 Final line search alpha, max atom move = 1 2.67127e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85675 | 0.85675 | 0.85675 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018938 | 0.018938 | 0.018938 | 0.0 | 1.99 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.11 Other | | 0.07386 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19420 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19420 -375.95617 -375.95617 -6.2111793 -9.8519807 -25.987693 17.206136 -375.95617 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: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 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 : 19420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19420 -375.95617 -375.95617 -6.2111793 -9.8519807 -25.987693 17.206136 -375.95617 0 19500 -375.95663 -375.95663 -0.37240784 -0.21783165 -0.57078883 -0.32860305 -375.95663 0 19600 -375.95663 -375.95663 0.033864027 0.053830284 0.05070066 -0.0029388632 -375.95663 0 19700 -375.95663 -375.95663 -0.00082666791 -0.021272117 0.0093146894 0.009477424 -375.95663 0 19800 -375.95663 -375.95663 -0.00029504596 -0.00057480095 0.0017707065 -0.0020810434 -375.95663 0 19900 -375.95663 -375.95663 2.1583578e-09 -5.1633408e-09 2.4762444e-09 9.1621699e-09 -375.95663 0 19932 -375.95663 -375.95663 6.4207052e-09 2.2790199e-08 4.0556096e-09 -7.5836928e-09 -375.95663 0 Loop time of 0.607625 on 1 procs for 512 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 = -375.956166686 -375.956633277 -375.956633277 Force two-norm initial, final = 0.101672 3.39861e-11 Force max component initial, final = 0.0404452 2.99213e-11 Final line search alpha, max atom move = 1 2.99213e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54943 | 0.54943 | 0.54943 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012161 | 0.012161 | 0.012161 | 0.0 | 2.00 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.11 Other | | 0.04528 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19932 -375.95601 -375.95601 3.8414759 3.5453402 13.747341 -5.7682538 -375.95601 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: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 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 : 19932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19932 -375.95601 -375.95601 3.8414759 3.5453402 13.747341 -5.7682538 -375.95601 0 20000 -375.95612 -375.95612 0.29745919 0.26981629 0.28269313 0.33986816 -375.95612 0 20100 -375.95613 -375.95613 0.033754171 0.0057722522 0.083208091 0.012282168 -375.95613 0 20200 -375.95613 -375.95613 0.0026201282 0.0021846812 0.0055845669 9.1136397e-05 -375.95613 0 20240 -375.95613 -375.95613 0.00094048629 0.0040649835 -0.00150803 0.0002645054 -375.95613 0 Loop time of 0.353275 on 1 procs for 308 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 = -375.956009257 -375.956125043 -375.956125043 Force two-norm initial, final = 0.0502834 6.11173e-06 Force max component initial, final = 0.0201379 5.33586e-06 Final line search alpha, max atom move = 1 5.33586e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32103 | 0.32103 | 0.32103 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068617 | 0.0068617 | 0.0068617 | 0.0 | 1.94 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.10 Other | | 0.02497 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17736 ave 17736 max 17736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17736 Ave neighs/atom = 152.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20240 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20240 -375.9557 -375.9557 3.6005178 4.996333 13.109693 -7.3044723 -375.9557 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 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 : 20240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20240 -375.9557 -375.9557 3.6005178 4.996333 13.109693 -7.3044723 -375.9557 0 20300 -375.95581 -375.95581 -0.6900242 -1.3821482 -0.20306998 -0.48485439 -375.95581 0 20400 -375.95581 -375.95581 -0.54900461 -0.15297657 -1.3782345 -0.11580271 -375.95581 0 20500 -375.95581 -375.95581 -0.01341324 -0.023625988 0.0019150419 -0.018528775 -375.95581 0 20566 -375.95581 -375.95581 -0.0030332447 0.0010198408 -0.0037819871 -0.0063375879 -375.95581 0 Loop time of 0.37659 on 1 procs for 326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.955696879 -375.955813638 -375.955813638 Force two-norm initial, final = 0.0506112 1.40548e-05 Force max component initial, final = 0.0202445 8.31987e-06 Final line search alpha, max atom move = 1 8.31987e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3417 | 0.3417 | 0.3417 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073476 | 0.0073476 | 0.0073476 | 0.0 | 1.95 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.10 Other | | 0.02711 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20566 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20566 -375.95559 -375.95559 3.391076 6.4674743 12.469316 -8.7635626 -375.95559 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 20566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20566 -375.95559 -375.95559 3.391076 6.4674743 12.469316 -8.7635626 -375.95559 0 20600 -375.9557 -375.9557 0.69992531 0.78175776 -0.451549 1.7695672 -375.9557 0 20700 -375.95571 -375.95571 -0.45268337 -0.25752293 -0.29639782 -0.80412935 -375.95571 0 20800 -375.95571 -375.95571 -0.0016268939 0.001185846 -0.0065141446 0.00044761687 -375.95571 0 20867 -375.95571 -375.95571 0.00041283821 -0.0002766326 0.00077545083 0.0007396964 -375.95571 0 Loop time of 0.34896 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.955587035 -375.955706511 -375.955706511 Force two-norm initial, final = 0.0510767 1.46303e-06 Force max component initial, final = 0.0203414 1.01794e-06 Final line search alpha, max atom move = 1 1.01794e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31266 | 0.31266 | 0.31266 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068781 | 0.0068781 | 0.0068781 | 0.0 | 1.97 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.10 Other | | 0.029 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20867 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20867 -375.95569 -375.95569 3.2648706 7.9608208 11.834268 -10.000477 -375.95569 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: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 20867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20867 -375.95569 -375.95569 3.2648706 7.9608208 11.834268 -10.000477 -375.95569 0 20900 -375.95581 -375.95581 -0.14861336 2.764054 -4.6098171 1.399923 -375.95581 0 21000 -375.95582 -375.95582 0.83305219 -0.2390148 0.74391251 1.9942589 -375.95582 0 21100 -375.95582 -375.95582 0.47008801 0.8988089 0.044547278 0.46690785 -375.95582 0 21200 -375.95582 -375.95582 0.2634949 -0.089757853 0.44282078 0.43742176 -375.95582 0 21300 -375.95582 -375.95582 -0.18847578 -0.35999911 -0.27024241 0.064814182 -375.95582 0 21400 -375.95582 -375.95582 -0.024575606 -0.084984707 -0.030147298 0.041405186 -375.95582 0 21500 -375.95582 -375.95582 -0.051040763 -0.099616802 0.019319878 -0.072825364 -375.95582 0 21600 -375.95582 -375.95582 -0.0090258497 -0.0079109406 -0.01564757 -0.0035190385 -375.95582 0 21700 -375.95582 -375.95582 -0.0010223377 -0.00051183748 -0.001487447 -0.0010677285 -375.95582 0 21800 -375.95582 -375.95582 -1.5998481e-07 7.2046256e-07 -6.8541962e-07 -5.1499738e-07 -375.95582 0 21816 -375.95582 -375.95582 -1.3580239e-07 -4.0935618e-07 -4.0874942e-08 4.2823962e-08 -375.95582 0 Loop time of 1.11644 on 1 procs for 949 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 = -375.955691274 -375.955815855 -375.955815855 Force two-norm initial, final = 0.0516133 5.48325e-10 Force max component initial, final = 0.0204178 5.37295e-10 Final line search alpha, max atom move = 1 5.37295e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0098 | 1.0098 | 1.0098 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022579 | 0.022579 | 0.022579 | 0.0 | 2.02 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.11 Other | | 0.08262 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21816 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21816 -375.9557 -375.9557 -1.498365 -4.3453934 -5.732482 5.5827803 -375.9557 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 21816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21816 -375.9557 -375.9557 -1.498365 -4.3453934 -5.732482 5.5827803 -375.9557 0 21900 -375.95573 -375.95573 -0.54089115 -1.1626286 -0.79115895 0.33111412 -375.95573 0 22000 -375.95573 -375.95573 -0.45529035 -0.61972349 -0.67563978 -0.07050779 -375.95573 0 22100 -375.95573 -375.95573 -0.086059898 -0.059940965 -0.087781804 -0.11045692 -375.95573 0 22200 -375.95573 -375.95573 -0.001271815 -0.0013881703 -0.00056301773 -0.0018642571 -375.95573 0 22300 -375.95573 -375.95573 -1.7792754e-05 -1.0900966e-05 -1.7210268e-06 -4.0756271e-05 -375.95573 0 22400 -375.95573 -375.95573 -6.4470405e-09 2.4882468e-08 -5.1263283e-08 7.0396936e-09 -375.95573 0 22500 -375.95573 -375.95573 7.6698426e-10 -7.938516e-10 1.3851621e-09 1.7096423e-09 -375.95573 0 22546 -375.95573 -375.95573 -6.6296672e-10 2.1693508e-10 6.3781735e-10 -2.8436526e-09 -375.95573 0 Loop time of 0.85464 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.955701077 -375.955733164 -375.955733164 Force two-norm initial, final = 0.0260521 4.37679e-12 Force max component initial, final = 0.0102297 3.7326e-12 Final line search alpha, max atom move = 1 3.7326e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77482 | 0.77482 | 0.77482 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018907 | 0.018907 | 0.018907 | 0.0 | 2.21 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.11 Other | | 0.05987 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22546 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22546 -375.95568 -375.95568 -1.5278562 -3.9656836 -5.8940066 5.2761216 -375.95568 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 22546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22546 -375.95568 -375.95568 -1.5278562 -3.9656836 -5.8940066 5.2761216 -375.95568 0 22600 -375.95571 -375.95571 0.760438 -1.0359648 0.59248979 2.724789 -375.95571 0 22700 -375.95571 -375.95571 0.13947211 -0.05329825 0.36218747 0.10952711 -375.95571 0 22800 -375.95571 -375.95571 0.070109255 0.065298396 0.056608716 0.088420652 -375.95571 0 22900 -375.95571 -375.95571 -0.019674087 -0.017203066 -0.023170002 -0.018649194 -375.95571 0 23000 -375.95571 -375.95571 -2.5856086e-06 -5.0641968e-06 9.2404377e-06 -1.1933067e-05 -375.95571 0 23068 -375.95571 -375.95571 -2.3586998e-07 6.281617e-08 3.5043078e-07 -1.1208569e-06 -375.95571 0 Loop time of 0.612256 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.955675415 -375.955706511 -375.955706511 Force two-norm initial, final = 0.0258815 1.56007e-09 Force max component initial, final = 0.0102058 1.47127e-09 Final line search alpha, max atom move = 1 1.47127e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55574 | 0.55574 | 0.55574 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012053 | 0.012053 | 0.012053 | 0.0 | 1.97 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.10 Other | | 0.04373 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23068 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23068 -375.9557 -375.9557 -1.5594942 -3.5897372 -6.0542313 4.9654858 -375.9557 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 23068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23068 -375.9557 -375.9557 -1.5594942 -3.5897372 -6.0542313 4.9654858 -375.9557 0 23100 -375.95573 -375.95573 -5.0138878 -5.6047505 -5.304037 -4.132876 -375.95573 0 23200 -375.95573 -375.95573 0.070215354 0.17423152 0.3441943 -0.30777976 -375.95573 0 23300 -375.95573 -375.95573 -0.03542575 -0.10868626 0.085228997 -0.082819985 -375.95573 0 23400 -375.95573 -375.95573 -0.0061470772 0.035825383 -0.057083379 0.0028167638 -375.95573 0 23500 -375.95573 -375.95573 -0.00023020741 7.3503175e-06 -8.1981746e-05 -0.00061599081 -375.95573 0 23600 -375.95573 -375.95573 2.0322304e-08 -6.556225e-07 7.1682977e-07 -2.4036406e-10 -375.95573 0 23700 -375.95573 -375.95573 4.9052128e-11 1.5030947e-09 -4.1479504e-09 2.7920121e-09 -375.95573 0 23742 -375.95573 -375.95573 -2.6151185e-09 -9.3562894e-10 -2.184653e-09 -4.7250736e-09 -375.95573 0 Loop time of 0.767177 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.95570349 -375.955733872 -375.955733872 Force two-norm initial, final = 0.0257286 8.96141e-12 Force max component initial, final = 0.0101836 6.20236e-12 Final line search alpha, max atom move = 1 6.20236e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69666 | 0.69666 | 0.69666 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 1.96 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.11 Other | | 0.05447 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23742 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23742 -375.95571 -375.95571 0.81442478 1.7053816 3.0728711 -2.3349783 -375.95571 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 23742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23742 -375.95571 -375.95571 0.81442478 1.7053816 3.0728711 -2.3349783 -375.95571 0 23800 -375.95571 -375.95571 -0.15052786 -0.455707 -0.22265452 0.22677795 -375.95571 0 23900 -375.95571 -375.95571 -0.0010436924 0.0035401562 -0.0056606651 -0.0010105684 -375.95571 0 23945 -375.95571 -375.95571 0.00025176004 -0.00050101799 0.00092436822 0.0003319299 -375.95571 0 Loop time of 0.239818 on 1 procs for 203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.955706023 -375.955713549 -375.955713549 Force two-norm initial, final = 0.0128136 1.94803e-06 Force max component initial, final = 0.00508816 1.21342e-06 Final line search alpha, max atom move = 1 1.21342e-06 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21753 | 0.21753 | 0.21753 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048504 | 0.0048504 | 0.0048504 | 0.0 | 2.02 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.10 Other | | 0.01715 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23945 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23945 -375.9557 -375.9557 0.8059285 1.7980444 3.0337269 -2.4139858 -375.9557 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 23945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23945 -375.9557 -375.9557 0.8059285 1.7980444 3.0337269 -2.4139858 -375.9557 0 24000 -375.95571 -375.95571 1.2186031 0.90093586 1.6605058 1.0943676 -375.95571 0 24100 -375.95571 -375.95571 0.11425392 0.12672868 0.17416607 0.041867006 -375.95571 0 24200 -375.95571 -375.95571 0.012318654 0.01040768 -0.00071177302 0.027260056 -375.95571 0 24300 -375.95571 -375.95571 0.027999958 0.02225855 0.034459873 0.027281452 -375.95571 0 24400 -375.95571 -375.95571 -6.7454388e-06 -2.9039572e-05 1.7805594e-05 -9.0023383e-06 -375.95571 0 24500 -375.95571 -375.95571 2.6574483e-08 2.6130813e-08 3.1283261e-08 2.2309374e-08 -375.95571 0 24510 -375.95571 -375.95571 -5.6337366e-09 -9.8106688e-09 1.6314773e-09 -8.7220182e-09 -375.95571 0 Loop time of 0.659716 on 1 procs for 565 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 = -375.955698913 -375.955706511 -375.955706511 Force two-norm initial, final = 0.0128479 2.35244e-11 Force max component initial, final = 0.00509336 1.28781e-11 Final line search alpha, max atom move = 1 1.28781e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59976 | 0.59976 | 0.59976 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013298 | 0.013298 | 0.013298 | 0.0 | 2.02 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.10 Other | | 0.04578 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24510 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24510 -375.95571 -375.95571 0.79755899 1.8922033 2.9927837 -2.49231 -375.95571 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 24510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24510 -375.95571 -375.95571 0.79755899 1.8922033 2.9927837 -2.49231 -375.95571 0 24600 -375.95571 -375.95571 0.047256891 0.36284151 -0.072678039 -0.14839279 -375.95571 0 24700 -375.95571 -375.95571 0.0040340965 0.0019972513 0.0077873749 0.0023176632 -375.95571 0 24721 -375.95571 -375.95571 -0.00093880787 0.0022745981 0.0022737329 -0.0073647546 -375.95571 0 Loop time of 0.234202 on 1 procs for 211 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 = -375.955705291 -375.955712972 -375.955712972 Force two-norm initial, final = 0.0128837 1.06682e-05 Force max component initial, final = 0.00509829 9.66778e-06 Final line search alpha, max atom move = 1 9.66778e-06 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2129 | 0.2129 | 0.2129 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046051 | 0.0046051 | 0.0046051 | 0.0 | 1.97 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.10 Other | | 0.01642 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24721 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24721 -375.95571 -375.95571 -0.39128838 -0.96640833 -1.4826932 1.2752364 -375.95571 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 24721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24721 -375.95571 -375.95571 -0.39128838 -0.96640833 -1.4826932 1.2752364 -375.95571 0 24788 -375.95571 -375.95571 0.066987685 0.06624945 0.038770149 0.095943457 -375.95571 0 Loop time of 0.0792921 on 1 procs for 67 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.955706109 -375.955708032 -375.955708032 Force two-norm initial, final = 0.006452 0.000188844 Force max component initial, final = 0.00255027 0.000125942 Final line search alpha, max atom move = 1 0.000125942 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071767 | 0.071767 | 0.071767 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016103 | 0.0016103 | 0.0016103 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.11 Other | | 0.005826 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24788 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24788 -375.9557 -375.9557 -0.32520538 -0.87881423 -1.4562167 1.3594148 -375.9557 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 24788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24788 -375.9557 -375.9557 -0.32520538 -0.87881423 -1.4562167 1.3594148 -375.9557 0 24800 -375.95571 -375.95571 1.2138382 0.71298953 0.12673385 2.8017913 -375.95571 0 24900 -375.95571 -375.95571 0.012535091 -0.012758504 0.065795101 -0.015431324 -375.95571 0 25000 -375.95571 -375.95571 0.0010658235 -0.0040627369 0.0036974541 0.0035627533 -375.95571 0 25100 -375.95571 -375.95571 9.5326692e-05 2.5270452e-05 -5.6004026e-05 0.00031671365 -375.95571 0 25200 -375.95571 -375.95571 1.4516836e-08 2.7766937e-08 -7.0474471e-08 8.6258042e-08 -375.95571 0 25226 -375.95571 -375.95571 1.6313824e-08 3.4177193e-08 6.9100127e-09 7.8542651e-09 -375.95571 0 Loop time of 0.50463 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.955704545 -375.955706511 -375.955706511 Force two-norm initial, final = 0.00643623 5.68274e-11 Force max component initial, final = 0.00256213 4.48644e-11 Final line search alpha, max atom move = 1 4.48644e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45825 | 0.45825 | 0.45825 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097868 | 0.0097868 | 0.0097868 | 0.0 | 1.94 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.10 Other | | 0.03596 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25226 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25226 -375.95571 -375.95571 -0.39427887 -0.92173461 -1.504977 1.243875 -375.95571 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 25226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25226 -375.95571 -375.95571 -0.39427887 -0.92173461 -1.504977 1.243875 -375.95571 0 25300 -375.95571 -375.95571 -0.012968765 -0.16982282 0.068491186 0.062425334 -375.95571 0 25400 -375.95571 -375.95571 0.0065322701 0.014847554 0.0010878559 0.0036614002 -375.95571 0 25470 -375.95571 -375.95571 -0.00064730088 -0.00069266855 0.00043877108 -0.0016880052 -375.95571 0 Loop time of 0.299256 on 1 procs for 244 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.955706447 -375.955708356 -375.955708356 Force two-norm initial, final = 0.006437 3.23439e-06 Force max component initial, final = 0.00254754 2.21581e-06 Final line search alpha, max atom move = 1 2.21581e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27279 | 0.27279 | 0.27279 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056174 | 0.0056174 | 0.0056174 | 0.0 | 1.88 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.10 Other | | 0.02052 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25470 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25470 -375.95571 -375.95571 0.19860721 0.45455093 0.75577803 -0.61450733 -375.95571 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 25470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25470 -375.95571 -375.95571 0.19860721 0.45455093 0.75577803 -0.61450733 -375.95571 0 25500 -375.95571 -375.95571 0.06044584 0.083593537 0.048333769 0.049410213 -375.95571 0 25600 -375.95571 -375.95571 0.015378176 -0.013288141 0.027677329 0.03174534 -375.95571 0 25700 -375.95571 -375.95571 0.0010677375 -0.00016090064 0.001566394 0.0017977192 -375.95571 0 25800 -375.95571 -375.95571 8.7228056e-06 6.6914939e-06 1.0758183e-05 8.7187395e-06 -375.95571 0 25900 -375.95571 -375.95571 4.0209881e-08 1.5987039e-08 7.9318449e-08 2.5324155e-08 -375.95571 0 26000 -375.95571 -375.95571 8.9130667e-10 -1.251538e-09 1.5223088e-09 2.4031492e-09 -375.95571 0 26037 -375.95571 -375.95571 3.4744975e-11 -1.4807713e-10 6.9684476e-10 -4.445327e-10 -375.95571 0 Loop time of 0.664985 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.955706538 -375.955707013 -375.955707013 Force two-norm initial, final = 0.00321518 2.66126e-12 Force max component initial, final = 0.00127371 9.14742e-13 Final line search alpha, max atom move = 1 9.14742e-13 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59644 | 0.59644 | 0.59644 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015812 | 0.015812 | 0.015812 | 0.0 | 2.38 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.10 Other | | 0.05194 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26037 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26037 -375.95571 -375.95571 0.19874063 0.46108762 0.752838 -0.61770373 -375.95571 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 26037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26037 -375.95571 -375.95571 0.19874063 0.46108762 0.752838 -0.61770373 -375.95571 0 26100 -375.95571 -375.95571 -0.036047451 -0.078480647 -0.034417773 0.0047560667 -375.95571 0 26200 -375.95571 -375.95571 -0.0092527323 -0.013941048 -0.0087708608 -0.005046288 -375.95571 0 26259 -375.95571 -375.95571 0.00058727777 0.0019604881 0.00030997896 -0.00050863379 -375.95571 0 Loop time of 0.263983 on 1 procs for 222 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 = -375.955706034 -375.955706511 -375.955706511 Force two-norm initial, final = 0.00321745 2.77535e-06 Force max component initial, final = 0.00127385 2.5735e-06 Final line search alpha, max atom move = 1 2.5735e-06 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23988 | 0.23988 | 0.23988 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050709 | 0.0050709 | 0.0050709 | 0.0 | 1.92 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.10 Other | | 0.01873 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26259 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26259 -375.95571 -375.95571 0.1988162 0.46889759 0.75064564 -0.62309464 -375.95571 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 26259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26259 -375.95571 -375.95571 0.1988162 0.46889759 0.75064564 -0.62309464 -375.95571 0 26300 -375.95571 -375.95571 -0.041943938 -0.083911569 -0.024598546 -0.017321699 -375.95571 0 26400 -375.95571 -375.95571 -0.043662924 -0.11034586 -0.031475718 0.01083281 -375.95571 0 26499 -375.95571 -375.95571 0.0008964289 0.00010135556 0.0014547386 0.0011331925 -375.95571 0 Loop time of 0.277864 on 1 procs for 240 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 = -375.955706373 -375.955706852 -375.955706852 Force two-norm initial, final = 0.00322074 2.57398e-06 Force max component initial, final = 0.00127422 1.90962e-06 Final line search alpha, max atom move = 1 1.90962e-06 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25227 | 0.25227 | 0.25227 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054739 | 0.0054739 | 0.0054739 | 0.0 | 1.97 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.10 Other | | 0.01979 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26499 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26499 -375.95571 -375.95571 -0.09769036 -0.23477623 -0.37299985 0.31470499 -375.95571 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 26499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26499 -375.95571 -375.95571 -0.09769036 -0.23477623 -0.37299985 0.31470499 -375.95571 0 26500 -375.95571 -375.95571 1.3356063 1.2531887 2.4651477 0.28848251 -375.95571 0 26600 -375.95571 -375.95571 0.0021877126 0.0031051957 0.00068092899 0.0027770131 -375.95571 0 26700 -375.95571 -375.95571 7.5974211e-06 -0.0004163504 6.9609688e-05 0.00036953298 -375.95571 0 26800 -375.95571 -375.95571 -2.5257774e-07 -1.3208125e-05 7.8789502e-07 1.1662497e-05 -375.95571 0 26900 -375.95571 -375.95571 1.4537278e-07 -4.3774859e-08 4.1266224e-07 6.7230942e-08 -375.95571 0 27000 -375.95571 -375.95571 -5.5278606e-09 2.2878173e-09 -1.1247854e-08 -7.623545e-09 -375.95571 0 27048 -375.95571 -375.95571 -2.0458161e-09 -6.4019398e-09 -1.5242988e-09 1.7887903e-09 -375.95571 0 Loop time of 0.649784 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.955706456 -375.955706576 -375.955706576 Force two-norm initial, final = 0.0016105 9.09357e-12 Force max component initial, final = 0.000637181 8.40377e-12 Final line search alpha, max atom move = 1 8.40377e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58566 | 0.58566 | 0.58566 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013065 | 0.013065 | 0.013065 | 0.0 | 2.01 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.10 Other | | 0.05028 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27048 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27048 -375.95571 -375.95571 -0.098717243 -0.23341522 -0.37508134 0.31234484 -375.95571 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 27048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27048 -375.95571 -375.95571 -0.098717243 -0.23341522 -0.37508134 0.31234484 -375.95571 0 27100 -375.95571 -375.95571 0.0019306374 0.007864207 -0.022721773 0.020649479 -375.95571 0 27200 -375.95571 -375.95571 0.00098323546 0.000788897 0.000977194 0.0011836154 -375.95571 0 27300 -375.95571 -375.95571 -3.0697504e-06 -2.7745286e-06 -1.6538042e-06 -4.7809184e-06 -375.95571 0 27400 -375.95571 -375.95571 -4.7177949e-08 -4.7845097e-08 -1.9686155e-08 -7.4002594e-08 -375.95571 0 27448 -375.95571 -375.95571 1.1399902e-09 -1.0919227e-09 2.9521367e-09 1.5597566e-09 -375.95571 0 Loop time of 0.476709 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 = -375.955706391 -375.955706511 -375.955706511 Force two-norm initial, final = 0.00161013 6.59188e-12 Force max component initial, final = 0.000637069 3.87523e-12 Final line search alpha, max atom move = 1 3.87523e-12 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43445 | 0.43445 | 0.43445 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009124 | 0.009124 | 0.009124 | 0.0 | 1.91 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.13 Other | | 0.03241 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27448 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27448 -375.95571 -375.95571 -0.098855366 -0.23195698 -0.37570951 0.31110039 -375.95571 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 27448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27448 -375.95571 -375.95571 -0.098855366 -0.23195698 -0.37570951 0.31110039 -375.95571 0 27500 -375.95571 -375.95571 6.4510058e-05 0.061397067 -0.018920865 -0.042282672 -375.95571 0 27600 -375.95571 -375.95571 -0.00021959627 -0.00014962367 -0.00025739686 -0.00025176829 -375.95571 0 27700 -375.95571 -375.95571 -7.4676582e-08 1.0076328e-06 -6.9125922e-07 -5.4040336e-07 -375.95571 0 27783 -375.95571 -375.95571 -3.1211183e-08 -3.9385218e-09 -3.7384936e-08 -5.2310092e-08 -375.95571 0 Loop time of 0.389677 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.955706537 -375.955706657 -375.955706657 Force two-norm initial, final = 0.00160955 8.61015e-11 Force max component initial, final = 0.000636987 6.86667e-11 Final line search alpha, max atom move = 1 6.86667e-11 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35293 | 0.35293 | 0.35293 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077784 | 0.0077784 | 0.0077784 | 0.0 | 2.00 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.16 Other | | 0.02827 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27783 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27783 -375.95571 -375.95571 0.049560063 0.11562681 0.188033 -0.15497962 -375.95571 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 27783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27783 -375.95571 -375.95571 0.049560063 0.11562681 0.188033 -0.15497962 -375.95571 0 27800 -375.95571 -375.95571 -0.028094446 -0.018808515 -0.036885964 -0.028588858 -375.95571 0 27900 -375.95571 -375.95571 -0.0089891126 -4.0912211e-05 -0.012975598 -0.013950827 -375.95571 0 28000 -375.95571 -375.95571 -1.312042e-05 3.4650827e-06 -7.3996135e-06 -3.5426729e-05 -375.95571 0 28100 -375.95571 -375.95571 -2.6712257e-06 -1.6552634e-05 -6.3721603e-06 1.4911117e-05 -375.95571 0 28200 -375.95571 -375.95571 2.1161132e-09 -6.3365201e-09 -7.0364736e-09 1.9721333e-08 -375.95571 0 28267 -375.95571 -375.95571 -1.7420763e-09 -9.5814909e-10 -1.7120147e-09 -2.5560651e-09 -375.95571 0 Loop time of 0.574418 on 1 procs for 484 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 = -375.955706528 -375.955706558 -375.955706558 Force two-norm initial, final = 0.000804564 4.92728e-12 Force max component initial, final = 0.000318478 3.35532e-12 Final line search alpha, max atom move = 1 3.35532e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52171 | 0.52171 | 0.52171 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011531 | 0.011531 | 0.011531 | 0.0 | 2.01 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.10 Other | | 0.04049 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28267 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28267 -375.95571 -375.95571 0.049520883 0.11598906 0.18787492 -0.15530133 -375.95571 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 28267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28267 -375.95571 -375.95571 0.049520883 0.11598906 0.18787492 -0.15530133 -375.95571 0 28300 -375.95571 -375.95571 0.069941457 0.074238839 0.093685797 0.041899735 -375.95571 0 28356 -375.95571 -375.95571 0.0007045964 -0.002045055 0.0007700534 0.0033887907 -375.95571 0 Loop time of 0.108533 on 1 procs for 89 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 = -375.955706481 -375.955706511 -375.955706511 Force two-norm initial, final = 0.000804713 5.43805e-06 Force max component initial, final = 0.000318498 4.44843e-06 Final line search alpha, max atom move = 1 4.44843e-06 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098619 | 0.098619 | 0.098619 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020933 | 0.0020933 | 0.0020933 | 0.0 | 1.93 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.10 Other | | 0.007692 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28356 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28356 -375.95571 -375.95571 0.05018969 0.11430801 0.18848757 -0.15222651 -375.95571 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: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 28356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28356 -375.95571 -375.95571 0.05018969 0.11430801 0.18848757 -0.15222651 -375.95571 0 28400 -375.95571 -375.95571 0.0031430064 -0.045263223 0.051296272 0.0033959704 -375.95571 0 28491 -375.95571 -375.95571 0.0011446004 -0.0016987427 0.0051448959 -1.2351942e-05 -375.95571 0 Loop time of 0.165485 on 1 procs for 135 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -375.955706487 -375.955706517 -375.955706517 Force two-norm initial, final = 0.000803864 1.47754e-05 Force max component initial, final = 0.000318585 6.75364e-06 Final line search alpha, max atom move = 1 6.75364e-06 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15029 | 0.15029 | 0.15029 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031464 | 0.0031464 | 0.0031464 | 0.0 | 1.90 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.10 Other | | 0.01187 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:37 LAMMPS (24 Oct 2018) Lattice spacing in x,y,z = 8.5 8.5 8.5 Created orthogonal box = (0 0 0) to (10.4103 6.01041 284.634) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 13.8804 12.0208 14.7224 Created 116 atoms Time spent = 0.000990868 secs 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 3 2 66 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 pair build: full/bin/atomonly stencil: full/bin/3d 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) = 4.367 | 4.367 | 4.367 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -0.26341593 -0.26341593 -44.976005 -8.8708662e-30 -4.4354331e-29 -134.92802 -0.26341593 0 100 -370.69676 -370.69676 -1480.7813 -1088.3119 -1088.3119 -2265.7199 -370.69676 0 200 -378.77958 -378.77958 -294.79621 -440.48524 -224.41168 -219.4917 -378.77958 0 300 -379.70827 -379.70827 89.086497 336.52819 124.48553 -193.75423 -379.70827 0 400 -379.79596 -379.79596 -1006.293 -1081.2821 -1081.2722 -856.32476 -379.79596 0 500 -379.84409 -379.84409 75.362874 216.20163 216.18296 -206.29597 -379.84409 0 600 -379.91339 -379.91339 229.03259 145.54801 145.54819 396.00156 -379.91339 0 700 -379.96383 -379.96383 -507.79899 -926.56999 -926.56494 329.73797 -379.96383 0 800 -380.11334 -380.11334 -587.06546 -823.20803 -823.18748 -114.80088 -380.11334 0 900 -380.14334 -380.14334 164.57071 398.06007 398.06033 -302.40826 -380.14334 0 1000 -380.20378 -380.20378 83.543629 110.03953 110.03984 30.551516 -380.20378 0 1100 -380.23766 -380.23766 -127.4929 -43.389304 -43.389322 -295.70006 -380.23766 0 1200 -380.25457 -380.25457 -521.43288 -433.36948 -433.36972 -697.55943 -380.25457 0 1300 -380.39562 -380.39562 36.540641 -195.08249 -195.08276 499.78718 -380.39562 0 1400 -380.43068 -380.43068 -163.246 -100.32661 -100.32668 -289.08472 -380.43068 0 1500 -380.44113 -380.44113 59.304232 148.55644 148.55659 -119.20033 -380.44113 0 1600 -380.49357 -380.49357 103.98632 112.96455 112.96464 86.02976 -380.49357 0 1700 -380.50145 -380.50145 106.20845 153.37862 153.37877 11.867977 -380.50145 0 1800 -380.51397 -380.51397 -322.40294 -591.69249 -591.6959 216.17956 -380.51397 0 1900 -380.85418 -380.85418 -91.933713 -40.156501 -40.165621 -195.47902 -380.85418 0 2000 -380.85776 -380.85776 76.789964 67.317307 67.317396 95.735189 -380.85776 0 2100 -380.86169 -380.86169 -398.50064 -371.25255 -371.25315 -452.99621 -380.86169 0 2200 -380.91885 -380.91885 -82.677015 -60.245786 -60.242959 -127.5423 -380.91885 0 2300 -380.93039 -380.93039 -55.976508 -34.377245 -34.377047 -99.175231 -380.93039 0 2400 -380.93307 -380.93307 58.127986 89.486538 91.187789 -6.290367 -380.93307 0 2500 -380.93549 -380.93549 80.36535 101.36761 133.15629 6.5721578 -380.93549 0 2600 -380.95007 -380.95007 18.27504 27.925886 22.885785 4.0134492 -380.95007 0 2700 -380.95134 -380.95134 32.111687 50.527542 50.527551 -4.7200337 -380.95134 0 2800 -380.95208 -380.95208 -51.890247 -75.018828 -75.019102 -5.6328123 -380.95208 0 2900 -380.95259 -380.95259 -284.98535 -165.52867 -165.52878 -523.89862 -380.95259 0 3000 -380.95624 -380.95624 -23.613187 172.94683 172.94784 -416.73423 -380.95624 0 3100 -380.9568 -380.9568 -62.50093 -22.692438 -22.692411 -142.11794 -380.9568 0 3200 -380.95806 -380.95806 19.497584 25.772902 25.772958 6.9468918 -380.95806 0 3300 -380.96046 -380.96046 25.352626 13.867475 13.867995 48.322408 -380.96046 0 3400 -380.96225 -380.96225 30.762398 33.604196 33.604268 25.078731 -380.96225 0 3500 -380.96469 -380.96469 -10.125414 4.343703 4.3437275 -39.063672 -380.96469 0 3600 -380.96544 -380.96544 -90.942398 -48.29544 -48.295474 -176.23628 -380.96544 0 3700 -380.96652 -380.96652 -121.89852 -28.342512 -28.342316 -309.01073 -380.96652 0 3800 -380.96687 -380.96687 -79.217437 -96.636249 -96.636635 -44.379427 -380.96687 0 3900 -380.96917 -380.96917 23.085605 25.641161 25.641216 17.974438 -380.96917 0 4000 -380.96962 -380.96962 -52.708994 -66.926534 -66.926835 -24.273611 -380.96962 0 4100 -380.9703 -380.9703 -7.2519061 -6.4169697 -6.4170151 -8.9217336 -380.9703 0 4200 -380.97079 -380.97079 16.565292 23.225135 23.2252 3.2455402 -380.97079 0 4300 -380.97128 -380.97128 23.540792 40.762004 40.762168 -10.901796 -380.97128 0 4400 -380.97166 -380.97166 -85.783431 -85.551768 -85.552092 -86.246432 -380.97166 0 4500 -380.97573 -380.97573 -7.1638562 -4.8498189 -4.8498673 -11.791883 -380.97573 0 4600 -380.97739 -380.97739 15.062735 23.762311 23.762127 -2.3362325 -380.97739 0 4700 -380.9777 -380.9777 -10.135069 -0.32836335 -0.32826889 -29.748575 -380.9777 0 4800 -380.97906 -380.97906 -58.684193 -70.041568 -70.041959 -35.969053 -380.97906 0 4900 -380.9793 -380.9793 -86.02097 -49.003888 -49.003968 -160.05505 -380.9793 0 5000 -380.97944 -380.97944 0.30038401 13.986217 13.986296 -27.071361 -380.97944 0 5043 -380.97948 -380.97948 -2.0032456 6.3031342 6.3031557 -18.616027 -380.97948 0 Loop time of 9.01611 on 1 procs for 5043 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 = -0.263415932265 -380.979482153 -380.979484616 Force two-norm initial, final = 1.53067 0.132319 Force max component initial, final = 1.49985 0.113508 Final line search alpha, max atom move = 0.141799 0.0160953 Iterations, force evaluations = 5043 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.903 | 4.903 | 4.903 | 0.0 | 54.38 Neigh | 3.5001 | 3.5001 | 3.5001 | 0.0 | 38.82 Comm | 0.24018 | 0.24018 | 0.24018 | 0.0 | 2.66 Output | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3718 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2013 ave 2013 max 2013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18984 ave 18984 max 18984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18984 Ave neighs/atom = 163.655 Neighbor list builds = 7048 Dangerous builds = 5666 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 5043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5043 -221.9053 -221.9053 187416.91 466298.14 -52976.579 148929.15 -221.9053 0 5100 -356.66744 -356.66744 5657.9192 24872.276 -21233.02 13334.502 -356.66744 0 5200 -368.2202 -368.2202 48.657274 -1085.5028 3047.5543 -1816.0796 -368.2202 0 5300 -373.78701 -373.78701 668.94432 2750.7947 2499.7897 -3243.7514 -373.78701 0 5400 -377.71186 -377.71186 2316.0306 4445.0483 -434.69505 2937.7386 -377.71186 0 5500 -379.74156 -379.74156 316.73087 1170.2995 345.4404 -565.54732 -379.74156 0 5600 -381.03147 -381.03147 1995.0902 1572.9861 76.678682 4335.6059 -381.03147 0 5700 -381.76876 -381.76876 -713.8353 -350.88227 -1473.479 -317.14458 -381.76876 0 5800 -382.28619 -382.28619 498.81686 953.52255 60.079493 482.84854 -382.28619 0 5900 -382.74786 -382.74786 -363.37105 259.85356 -935.30394 -414.66279 -382.74786 0 6000 -382.85659 -382.85659 -123.88438 -247.96019 58.147634 -181.84058 -382.85659 0 6100 -382.97758 -382.97758 -670.55168 -830.90777 -177.19622 -1003.5511 -382.97758 0 6200 -383.43565 -383.43565 -315.30215 -698.98564 -282.27137 35.350573 -383.43565 0 6300 -383.47077 -383.47077 -407.31394 -540.97491 -309.60455 -371.36237 -383.47077 0 6400 -383.49393 -383.49393 84.62127 225.16194 13.406109 15.295763 -383.49393 0 6500 -383.51382 -383.51382 55.593034 -74.729539 66.441799 175.06684 -383.51382 0 6600 -383.53266 -383.53266 -94.590995 2.4386338 -121.73918 -164.47244 -383.53266 0 6700 -383.53426 -383.53426 -19.082175 -41.303412 -34.838497 18.895383 -383.53426 0 6800 -383.53478 -383.53478 9.6171325 8.7646912 5.9945529 14.092153 -383.53478 0 6900 -383.53507 -383.53507 17.729825 50.898329 2.5437786 -0.25263262 -383.53507 0 7000 -383.53517 -383.53517 -2.5757443 3.861241 -4.8362849 -6.752189 -383.53517 0 7100 -383.53546 -383.53546 -2.1707856 -1.1517782 -0.54506257 -4.815516 -383.53546 0 7200 -383.53551 -383.53551 2.2171662 3.2973934 2.7988428 0.55526224 -383.53551 0 7300 -383.53557 -383.53557 -24.10111 -27.857619 -15.044955 -29.400755 -383.53557 0 7400 -383.53559 -383.53559 4.564213 4.5973033 8.869036 0.22629965 -383.53559 0 7500 -383.62698 -383.62698 -838.85564 -366.57483 -1023.3118 -1126.6803 -383.62698 0 7600 -384.2236 -384.2236 -772.5202 -1586.2333 -770.79998 39.47267 -384.2236 0 7700 -385.05101 -385.05101 -108.34584 649.49926 -787.44507 -187.09171 -385.05101 0 7800 -385.19058 -385.19058 219.89254 537.88054 37.055718 84.741377 -385.19058 0 7900 -385.23687 -385.23687 81.083538 34.762209 164.21662 44.27179 -385.23687 0 8000 -385.24668 -385.24668 31.787951 73.313755 32.702852 -10.652755 -385.24668 0 8100 -385.24768 -385.24768 98.208079 175.64639 40.278268 78.699582 -385.24768 0 8200 -385.2516 -385.2516 69.759378 43.801564 54.076741 111.39983 -385.2516 0 8300 -385.25189 -385.25189 -0.60279795 -11.835414 34.771662 -24.744642 -385.25189 0 8400 -385.25196 -385.25196 -1.9894753 -2.4144744 1.6638144 -5.217766 -385.25196 0 8500 -385.25212 -385.25212 -0.35561062 -0.13850414 0.13043968 -1.0587674 -385.25212 0 8600 -385.25212 -385.25212 -0.64194248 -2.7835253 -0.95265827 1.8103561 -385.25212 0 8700 -385.25212 -385.25212 0.072288032 0.63084957 -0.35240515 -0.061580319 -385.25212 0 8800 -385.25212 -385.25212 0.022251505 0.070738162 -0.10147997 0.097496325 -385.25212 0 8900 -385.25212 -385.25212 -0.075545859 0.023379129 -0.083453544 -0.16656316 -385.25212 0 9000 -385.25212 -385.25212 0.35538678 0.49121145 0.35292196 0.22202693 -385.25212 0 9100 -385.25212 -385.25212 0.0009609598 -4.5195684e-05 -0.0023360883 0.0052641633 -385.25212 0 9200 -385.25212 -385.25212 -0.0036940393 -0.0051678174 -0.0020423673 -0.0038719332 -385.25212 0 9239 -385.25212 -385.25212 -0.0007022634 -3.004461e-05 0.0011119369 -0.0031886825 -385.25212 0 Loop time of 5.16037 on 1 procs for 4196 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 = -221.905301172 -385.252121762 -385.252121762 Force two-norm initial, final = 570.621 4.17478e-06 Force max component initial, final = 540.122 3.55193e-06 Final line search alpha, max atom move = 1 3.55193e-06 Iterations, force evaluations = 4196 8247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.57 | 4.57 | 4.57 | 0.0 | 88.56 Neigh | 0.14803 | 0.14803 | 0.14803 | 0.0 | 2.87 Comm | 0.10018 | 0.10018 | 0.10018 | 0.0 | 1.94 Output | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3413 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2334 ave 2334 max 2334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18564 ave 18564 max 18564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18564 Ave neighs/atom = 160.034 Neighbor list builds = 270 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9239 -329.33492 -329.33492 27465.313 16770.513 11440.781 54184.646 -329.33492 0 9300 -375.57968 -375.57968 -331.44991 -873.28891 -1312.0278 1190.967 -375.57968 0 9400 -379.38348 -379.38348 -1174.7236 -705.01461 -2537.7052 -281.45104 -379.38348 0 9500 -379.4784 -379.4784 -7.1991231 -14.396301 3.6976774 -10.898746 -379.4784 0 9600 -379.48762 -379.48762 -3.9054882 40.994027 -18.546747 -34.163745 -379.48762 0 9700 -379.48861 -379.48861 -4.0820575 4.9997807 -7.575352 -9.6706013 -379.48861 0 9800 -379.48863 -379.48863 -0.19017177 -0.095423625 -0.19028065 -0.28481103 -379.48863 0 9900 -379.48863 -379.48863 0.00021412544 -0.016760746 0.0076836511 0.0097194715 -379.48863 0 10000 -379.48863 -379.48863 -0.00020867621 -0.00042367568 -0.0003647014 0.00016234844 -379.48863 0 10036 -379.48863 -379.48863 -1.1709842e-07 -5.619581e-08 -5.9651977e-07 3.0142032e-07 -379.48863 0 Loop time of 0.952086 on 1 procs for 797 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 = -329.334923735 -379.488627414 -379.488627414 Force two-norm initial, final = 74.5195 8.62862e-10 Force max component initial, final = 65.4801 7.54897e-10 Final line search alpha, max atom move = 1 7.54897e-10 Iterations, force evaluations = 797 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82037 | 0.82037 | 0.82037 | 0.0 | 86.17 Neigh | 0.051553 | 0.051553 | 0.051553 | 0.0 | 5.41 Comm | 0.01912 | 0.01912 | 0.01912 | 0.0 | 2.01 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.11 Other | | 0.0599 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2341 ave 2341 max 2341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17596 ave 17596 max 17596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17596 Ave neighs/atom = 151.69 Neighbor list builds = 96 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10036 -369.94604 -369.94604 19024.807 11261.252 25972.208 19840.962 -369.94604 0 10100 -376.89317 -376.89317 1599.0793 468.77307 2068.5325 2259.9325 -376.89317 0 10200 -376.99342 -376.99342 40.181182 14.732989 -51.893368 157.70392 -376.99342 0 10300 -377.00876 -377.00876 -2.175776 37.631226 32.507608 -76.666162 -377.00876 0 10400 -377.01053 -377.01053 6.4647977 32.118984 -22.79194 10.067349 -377.01053 0 10500 -377.01068 -377.01068 0.03259243 -1.0890332 -0.072544996 1.2593555 -377.01068 0 10600 -377.01068 -377.01068 1.2884446 0.60556627 2.8671698 0.39259774 -377.01068 0 10700 -377.01068 -377.01068 0.65408351 0.22301148 1.1374012 0.60183789 -377.01068 0 10800 -377.01068 -377.01068 -0.021724228 0.037768457 -0.10097785 -0.0019632936 -377.01068 0 10900 -377.01068 -377.01068 0.0012000331 2.7220764e-05 0.0044237124 -0.00085083395 -377.01068 0 11000 -377.01068 -377.01068 0.00058915669 0.0001574078 0.0012987108 0.00031135147 -377.01068 0 11078 -377.01068 -377.01068 3.9613919e-05 4.1660328e-05 3.4341411e-05 4.2840019e-05 -377.01068 0 Loop time of 1.23437 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 = -369.946035979 -377.010679363 -377.010679363 Force two-norm initial, final = 45.6208 1.00613e-07 Force max component initial, final = 32.8643 5.41302e-08 Final line search alpha, max atom move = 1 5.41302e-08 Iterations, force evaluations = 1042 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1074 | 1.1074 | 1.1074 | 0.0 | 89.71 Neigh | 0.017637 | 0.017637 | 0.017637 | 0.0 | 1.43 Comm | 0.023847 | 0.023847 | 0.023847 | 0.0 | 1.93 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.11 Other | | 0.08398 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 153.276 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11078 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11078 -376.9942 -376.9942 106.2553 44.433887 99.40628 174.92573 -376.9942 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 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 : 11078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11078 -376.9942 -376.9942 106.2553 44.433887 99.40628 174.92573 -376.9942 0 11100 -376.99483 -376.99483 -19.04454 -58.440828 -7.5151942 8.8224033 -376.99483 0 11200 -376.99509 -376.99509 2.6469793 5.2141473 -2.7715112 5.4983016 -376.99509 0 11300 -376.99511 -376.99511 -0.19604571 -0.34938268 -1.1024242 0.86366971 -376.99511 0 11400 -376.99511 -376.99511 0.027445804 0.051822015 -0.048122802 0.078638199 -376.99511 0 11500 -376.99511 -376.99511 -0.0039751218 -0.0089966639 0.0055614907 -0.0084901923 -376.99511 0 11527 -376.99511 -376.99511 0.0020372668 0.0017564304 0.0028626663 0.0014927035 -376.99511 0 Loop time of 0.50734 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.994195099 -376.99510843 -376.99510843 Force two-norm initial, final = 0.281565 4.92298e-06 Force max component initial, final = 0.226339 3.70557e-06 Final line search alpha, max atom move = 1 3.70557e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45931 | 0.45931 | 0.45931 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095823 | 0.0095823 | 0.0095823 | 0.0 | 1.89 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.11 Other | | 0.03779 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 153.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11527 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11527 -376.97992 -376.97992 104.32839 44.374464 98.613648 169.99707 -376.97992 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: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17824 ave 17824 max 17824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17824 Ave neighs/atom = 153.655 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 : 11527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11527 -376.97992 -376.97992 104.32839 44.374464 98.613648 169.99707 -376.97992 0 11600 -376.98073 -376.98073 -10.843029 -5.2042588 -10.096152 -17.228677 -376.98073 0 11700 -376.98077 -376.98077 -1.2290118 -0.85645822 -1.0353488 -1.7952283 -376.98077 0 11800 -376.98077 -376.98077 -0.55230642 -0.65381635 -0.13421964 -0.86888327 -376.98077 0 11900 -376.98077 -376.98077 0.11444729 -0.1216943 0.27781707 0.1872191 -376.98077 0 12000 -376.98077 -376.98077 0.0009758704 0.0013558159 -0.0011815937 0.002753389 -376.98077 0 12100 -376.98077 -376.98077 8.8295729e-06 5.9889019e-05 -4.8249195e-05 1.4848895e-05 -376.98077 0 12200 -376.98077 -376.98077 -1.5175907e-07 -2.5356849e-05 3.3440169e-06 2.1557555e-05 -376.98077 0 12300 -376.98077 -376.98077 -5.2037715e-08 -5.2336656e-08 -7.4101535e-08 -2.9674952e-08 -376.98077 0 12330 -376.98077 -376.98077 -2.7565089e-09 -9.0480911e-11 -5.8994304e-09 -2.2796153e-09 -376.98077 0 Loop time of 0.90791 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.979924759 -376.980769236 -376.980769236 Force two-norm initial, final = 0.275202 9.24718e-12 Force max component initial, final = 0.220047 7.63923e-12 Final line search alpha, max atom move = 1 7.63923e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.824 | 0.824 | 0.824 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017209 | 0.017209 | 0.017209 | 0.0 | 1.90 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.11 Other | | 0.06555 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17824 ave 17824 max 17824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17824 Ave neighs/atom = 153.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12330 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12330 -376.96675 -376.96675 94.79758 40.270884 83.751141 160.37071 -376.96675 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 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 : 12330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12330 -376.96675 -376.96675 94.79758 40.270884 83.751141 160.37071 -376.96675 0 12400 -376.96736 -376.96736 4.3815284 6.2717706 -0.77743816 7.6502527 -376.96736 0 12500 -376.96739 -376.96739 -0.61160488 -1.3740425 -0.4644536 0.0036814321 -376.96739 0 12600 -376.96739 -376.96739 -0.56796546 -0.34645294 -0.31137461 -1.0460688 -376.96739 0 12700 -376.96739 -376.96739 -0.021661011 -0.012430713 -0.034579284 -0.017973038 -376.96739 0 12768 -376.96739 -376.96739 -0.00030094136 1.8296728e-06 -0.001790833 0.00088617929 -376.96739 0 Loop time of 0.505528 on 1 procs for 438 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 = -376.966752278 -376.967392914 -376.967392914 Force two-norm initial, final = 0.254289 2.92841e-06 Force max component initial, final = 0.207663 2.31969e-06 Final line search alpha, max atom move = 1 2.31969e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46 | 0.46 | 0.46 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095513 | 0.0095513 | 0.0095513 | 0.0 | 1.89 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.10 Other | | 0.03536 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 153.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12768 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12768 -376.9541 -376.9541 83.319614 34.410457 65.808579 149.73981 -376.9541 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: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 153.31 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 : 12768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12768 -376.9541 -376.9541 83.319614 34.410457 65.808579 149.73981 -376.9541 0 12800 -376.95457 -376.95457 -0.96894918 12.289703 8.5381777 -23.734728 -376.95457 0 12900 -376.95464 -376.95464 -0.23636079 0.99584906 -0.95833501 -0.74659641 -376.95464 0 13000 -376.95464 -376.95464 -0.049192865 -0.051547836 -0.034058403 -0.061972355 -376.95464 0 13100 -376.95464 -376.95464 0.0002457005 0.0043998275 -0.0057929757 0.0021302497 -376.95464 0 13128 -376.95464 -376.95464 0.0013784885 0.0012010299 0.0016257864 0.001308649 -376.95464 0 Loop time of 0.426853 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.954096692 -376.954644929 -376.954644929 Force two-norm initial, final = 0.230949 3.12372e-06 Force max component initial, final = 0.19395 2.10644e-06 Final line search alpha, max atom move = 1 2.10644e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38906 | 0.38906 | 0.38906 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008059 | 0.008059 | 0.008059 | 0.0 | 1.89 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.10 Other | | 0.02921 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 153.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13128 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13128 -376.94198 -376.94198 81.030436 33.599113 64.061304 145.43089 -376.94198 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 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 : 13128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13128 -376.94198 -376.94198 81.030436 33.599113 64.061304 145.43089 -376.94198 0 13200 -376.94248 -376.94248 10.091932 4.8312055 11.768954 13.675636 -376.94248 0 13300 -376.94249 -376.94249 1.6013405 2.7570568 0.77756355 1.2694013 -376.94249 0 13400 -376.94249 -376.94249 0.030676893 0.035915117 -0.0072607592 0.063376319 -376.94249 0 13500 -376.94249 -376.94249 0.12857776 0.061129696 0.10922193 0.21538165 -376.94249 0 13580 -376.94249 -376.94249 0.00041720936 0.00038018917 0.00048064766 0.00039079125 -376.94249 0 Loop time of 0.511815 on 1 procs for 452 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 = -376.941977605 -376.94249406 -376.94249406 Force two-norm initial, final = 0.224642 1.18582e-06 Force max component initial, final = 0.188416 6.22892e-07 Final line search alpha, max atom move = 1 6.22892e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46635 | 0.46635 | 0.46635 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096114 | 0.0096114 | 0.0096114 | 0.0 | 1.88 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.11 Other | | 0.03519 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13580 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13580 -376.93043 -376.93043 78.548175 32.736226 61.794852 141.11345 -376.93043 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 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 : 13580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13580 -376.93043 -376.93043 78.548175 32.736226 61.794852 141.11345 -376.93043 0 13600 -376.93081 -376.93081 -14.851443 -9.4311478 -17.222112 -17.90107 -376.93081 0 13700 -376.93091 -376.93091 2.1944865 0.46380894 4.1182276 2.001423 -376.93091 0 13800 -376.93091 -376.93091 2.1353924 2.3554977 0.97411995 3.0765595 -376.93091 0 13900 -376.93091 -376.93091 0.37169231 0.3302192 0.25509883 0.52975889 -376.93091 0 14000 -376.93091 -376.93091 6.5916491e-05 -0.0046732024 -0.00047817733 0.0053491292 -376.93091 0 14100 -376.93091 -376.93091 -0.00092879122 0.00067335341 -0.0019065213 -0.0015532057 -376.93091 0 14200 -376.93091 -376.93091 -1.3421999e-06 -4.2260811e-06 -3.3114329e-06 3.5109142e-06 -376.93091 0 14300 -376.93091 -376.93091 8.2992793e-08 7.4289597e-07 -8.6086366e-07 3.6694607e-07 -376.93091 0 14322 -376.93091 -376.93091 -2.7196442e-07 -5.9813785e-07 -3.0136001e-07 8.3604591e-08 -376.93091 0 Loop time of 0.855513 on 1 procs for 742 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.930425356 -376.930913758 -376.930913758 Force two-norm initial, final = 0.218064 9.10308e-10 Force max component initial, final = 0.182866 7.75313e-10 Final line search alpha, max atom move = 1 7.75313e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77392 | 0.77392 | 0.77392 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016247 | 0.016247 | 0.016247 | 0.0 | 1.90 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.10 Other | | 0.06429 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 153.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14322 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14322 -376.91942 -376.91942 76.16179 32.00497 59.662564 136.81783 -376.91942 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 14322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14322 -376.91942 -376.91942 76.16179 32.00497 59.662564 136.81783 -376.91942 0 14400 -376.91987 -376.91987 6.4707977 -0.0076708103 12.590205 6.8298592 -376.91987 0 14500 -376.91989 -376.91989 -1.2604409 -0.038006426 -0.83158942 -2.9117268 -376.91989 0 14600 -376.91989 -376.91989 0.071082472 0.077240273 0.28505906 -0.14905191 -376.91989 0 14679 -376.91989 -376.91989 -0.0018410395 0.0014718612 -0.0011855163 -0.0058094634 -376.91989 0 Loop time of 0.405826 on 1 procs for 357 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.919422489 -376.91988645 -376.91988645 Force two-norm initial, final = 0.211622 1.26103e-05 Force max component initial, final = 0.17734 7.52957e-06 Final line search alpha, max atom move = 1 7.52957e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36995 | 0.36995 | 0.36995 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076461 | 0.0076461 | 0.0076461 | 0.0 | 1.88 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.11 Other | | 0.02775 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14679 -376.90896 -376.90896 73.484572 30.413913 57.610861 132.42894 -376.90896 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: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 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 : 14679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14679 -376.90896 -376.90896 73.484572 30.413913 57.610861 132.42894 -376.90896 0 14700 -376.9093 -376.9093 26.448295 40.203776 15.896032 23.245078 -376.9093 0 14800 -376.90939 -376.90939 0.53107716 1.8414156 1.2410097 -1.4891938 -376.90939 0 14900 -376.9094 -376.9094 0.011016803 0.073223409 -0.21346342 0.17329042 -376.9094 0 15000 -376.9094 -376.9094 0.18304515 0.29075042 0.3489065 -0.090521476 -376.9094 0 15100 -376.9094 -376.9094 0.0029176336 0.0029824277 0.0024235592 0.003346914 -376.9094 0 15200 -376.9094 -376.9094 2.1497645e-06 -7.1446813e-06 2.4433421e-06 1.1150633e-05 -376.9094 0 15300 -376.9094 -376.9094 -1.9078375e-08 9.9832788e-08 -2.7080657e-07 1.1373866e-07 -376.9094 0 15400 -376.9094 -376.9094 -6.668359e-09 -1.2611611e-08 -5.4806419e-09 -1.9128245e-09 -376.9094 0 15467 -376.9094 -376.9094 3.902175e-09 2.3670368e-09 1.0199069e-08 -8.5958095e-10 -376.9094 0 Loop time of 0.903259 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.908955284 -376.909396291 -376.909396291 Force two-norm initial, final = 0.204876 1.38635e-11 Force max component initial, final = 0.17169 1.32262e-11 Final line search alpha, max atom move = 1 1.32262e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8202 | 0.8202 | 0.8202 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017127 | 0.017127 | 0.017127 | 0.0 | 1.90 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.13 Other | | 0.06464 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 153.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15467 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15467 -376.89901 -376.89901 70.777424 28.519561 55.729045 128.08367 -376.89901 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: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 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 : 15467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15467 -376.89901 -376.89901 70.777424 28.519561 55.729045 128.08367 -376.89901 0 15500 -376.89938 -376.89938 -19.665556 -8.7053213 -19.802682 -30.488665 -376.89938 0 15600 -376.89942 -376.89942 2.9772031 0.15157826 3.1069003 5.6731308 -376.89942 0 15700 -376.89943 -376.89943 -0.49252974 -0.91475322 -0.34782223 -0.21501375 -376.89943 0 15800 -376.89943 -376.89943 -0.66461415 -1.092385 -0.85346901 -0.047988418 -376.89943 0 15900 -376.89943 -376.89943 0.0058494804 0.0043001625 -0.057308627 0.070556906 -376.89943 0 16000 -376.89943 -376.89943 -1.4748266e-05 -0.00494089 0.02197903 -0.017082385 -376.89943 0 16100 -376.89943 -376.89943 -0.0052275635 -0.0020759286 0.010559509 -0.024166271 -376.89943 0 16200 -376.89943 -376.89943 -1.7629302e-05 0.00037112957 -4.8690724e-05 -0.00037532675 -376.89943 0 16300 -376.89943 -376.89943 -9.1976289e-08 -1.7960265e-07 -1.2078458e-07 2.4458359e-08 -376.89943 0 16400 -376.89943 -376.89943 -3.7243606e-09 1.3340038e-08 -7.8940903e-09 -1.6619029e-08 -376.89943 0 16480 -376.89943 -376.89943 -2.0249397e-09 -2.2294848e-10 -4.5057699e-09 -1.3461008e-09 -376.89943 0 Loop time of 1.14437 on 1 procs for 1013 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 = -376.899006418 -376.899427163 -376.899427163 Force two-norm initial, final = 0.198176 6.64268e-12 Force max component initial, final = 0.166093 5.84437e-12 Final line search alpha, max atom move = 1 5.84437e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0406 | 1.0406 | 1.0406 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02209 | 0.02209 | 0.02209 | 0.0 | 1.93 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.10 Other | | 0.08026 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 152.966 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) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16480 -376.88956 -376.88956 67.752442 26.472199 53.692539 123.09259 -376.88956 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: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 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) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16480 -376.88956 -376.88956 67.752442 26.472199 53.692539 123.09259 -376.88956 0 16500 -376.88989 -376.88989 6.1636589 -31.050871 21.662397 27.879451 -376.88989 0 16600 -376.88996 -376.88996 -0.055351918 0.54983724 -1.3260008 0.61010777 -376.88996 0 16700 -376.88997 -376.88997 -0.47787608 -0.18890455 -0.52324368 -0.72148 -376.88997 0 16800 -376.88997 -376.88997 -0.17523311 -0.1119025 -0.11502287 -0.29877395 -376.88997 0 16900 -376.88997 -376.88997 -0.042275513 -0.01223868 -0.079763345 -0.034824515 -376.88997 0 17000 -376.88997 -376.88997 0.0013406513 -0.00040949905 0.01473245 -0.010300997 -376.88997 0 17100 -376.88997 -376.88997 -0.00034374569 -8.2824469e-05 -0.0013556691 0.00040725654 -376.88997 0 17200 -376.88997 -376.88997 -3.1449509e-05 -5.1238486e-05 7.4460238e-05 -0.00011757028 -376.88997 0 17207 -376.88997 -376.88997 4.7130592e-06 -1.3339952e-05 1.2020739e-05 1.5458391e-05 -376.88997 0 Loop time of 0.805546 on 1 procs for 727 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 = -376.889563813 -376.889965981 -376.889965981 Force two-norm initial, final = 0.19066 1.23058e-07 Force max component initial, final = 0.159655 2.63531e-08 Final line search alpha, max atom move = 1 2.63531e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73333 | 0.73333 | 0.73333 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015712 | 0.015712 | 0.015712 | 0.0 | 1.95 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.12 Other | | 0.05538 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17207 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17207 -376.88062 -376.88062 64.966863 24.600078 51.78487 118.51564 -376.88062 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 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 : 17207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17207 -376.88062 -376.88062 64.966863 24.600078 51.78487 118.51564 -376.88062 0 17300 -376.88099 -376.88099 -6.5640391 -4.6209066 -9.2263502 -5.8448605 -376.88099 0 17400 -376.881 -376.881 -0.99962479 -1.2825062 -0.7752322 -0.94113598 -376.881 0 17500 -376.881 -376.881 -0.04732974 -0.031275153 -0.040466454 -0.070247614 -376.881 0 17600 -376.881 -376.881 -0.00246856 -0.00043922443 -0.0020716156 -0.0048948401 -376.881 0 17605 -376.881 -376.881 -2.189097e-05 -0.0004666873 0.0004032835 -2.2691055e-06 -376.881 0 Loop time of 0.46259 on 1 procs for 398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.88061714 -376.88100347 -376.88100347 Force two-norm initial, final = 0.183718 1.47694e-06 Force max component initial, final = 0.153751 6.05578e-07 Final line search alpha, max atom move = 1 6.05578e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42175 | 0.42175 | 0.42175 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087481 | 0.0087481 | 0.0087481 | 0.0 | 1.89 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.10 Other | | 0.03154 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17732 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 152.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17605 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17605 -376.87216 -376.87216 62.108516 22.834085 49.897926 113.59354 -376.87216 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: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 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 : 17605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17605 -376.87216 -376.87216 62.108516 22.834085 49.897926 113.59354 -376.87216 0 17700 -376.87252 -376.87252 -2.0845187 10.504024 -14.862275 -1.895305 -376.87252 0 17800 -376.87253 -376.87253 1.0001748 0.9827 1.1687746 0.8490497 -376.87253 0 17900 -376.87254 -376.87254 0.12491356 -0.073286728 0.33870228 0.10932513 -376.87254 0 18000 -376.87254 -376.87254 0.0042788686 0.014243383 -0.018091412 0.016684635 -376.87254 0 18100 -376.87254 -376.87254 0.00095432393 0.00062208172 -0.00090383762 0.0031447277 -376.87254 0 18161 -376.87254 -376.87254 -0.00088226412 -0.002270977 0.0010488262 -0.0014246416 -376.87254 0 Loop time of 0.64355 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.872162476 -376.872535065 -376.872535065 Force two-norm initial, final = 0.176431 4.15105e-06 Force max component initial, final = 0.147397 2.94747e-06 Final line search alpha, max atom move = 1 2.94747e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.587 | 0.587 | 0.587 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012129 | 0.012129 | 0.012129 | 0.0 | 1.88 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.11 Other | | 0.04361 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 152.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18161 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18161 -376.8642 -376.8642 58.972516 20.670924 47.871883 108.37474 -376.8642 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 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 : 18161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18161 -376.8642 -376.8642 58.972516 20.670924 47.871883 108.37474 -376.8642 0 18200 -376.86448 -376.86448 -1.9323322 -14.406316 22.078706 -13.469386 -376.86448 0 18300 -376.86454 -376.86454 6.9915953 4.672649 8.8253356 7.4768014 -376.86454 0 18400 -376.86455 -376.86455 -0.6952826 -0.4291267 -0.53705247 -1.1196686 -376.86455 0 18500 -376.86455 -376.86455 0.0023385148 0.066982452 -0.10359116 0.043624249 -376.86455 0 18600 -376.86455 -376.86455 -0.0066727584 -0.0062217634 -0.0083207885 -0.0054757234 -376.86455 0 18681 -376.86455 -376.86455 7.2599988e-06 1.4200277e-05 3.7203635e-05 -2.9623916e-05 -376.86455 0 Loop time of 0.597939 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 = -376.864197057 -376.864545814 -376.864545814 Force two-norm initial, final = 0.168606 6.80612e-08 Force max component initial, final = 0.140655 4.82962e-08 Final line search alpha, max atom move = 1 4.82962e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54428 | 0.54428 | 0.54428 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011456 | 0.011456 | 0.011456 | 0.0 | 1.92 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.11 Other | | 0.04145 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 152.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18681 -376.85666 -376.85666 54.708097 17.062975 45.470008 101.59131 -376.85666 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18681 -376.85666 -376.85666 54.708097 17.062975 45.470008 101.59131 -376.85666 0 18700 -376.8569 -376.8569 3.8894691 5.3225285 10.03493 -3.6890514 -376.8569 0 18800 -376.85697 -376.85697 -0.939487 -2.0115856 0.83004102 -1.6369165 -376.85697 0 18900 -376.85698 -376.85698 0.041224913 -0.099714907 0.039282405 0.18410724 -376.85698 0 19000 -376.85698 -376.85698 0.00047941759 0.00087937013 0.00075878789 -0.00019990525 -376.85698 0 19006 -376.85698 -376.85698 1.1588166e-05 -1.150653e-05 5.8934826e-05 -1.2663798e-05 -376.85698 0 Loop time of 0.358407 on 1 procs for 325 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 = -376.856664901 -376.85697726 -376.85697726 Force two-norm initial, final = 0.158509 2.14279e-07 Force max component initial, final = 0.131877 7.65205e-08 Final line search alpha, max atom move = 1 7.65205e-08 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3256 | 0.3256 | 0.3256 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007076 | 0.007076 | 0.007076 | 0.0 | 1.97 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.11 Other | | 0.02526 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17684 ave 17684 max 17684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17684 Ave neighs/atom = 152.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19006 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19006 -376.84949 -376.84949 50.476048 13.444939 43.148047 94.835157 -376.84949 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: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 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 : 19006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19006 -376.84949 -376.84949 50.476048 13.444939 43.148047 94.835157 -376.84949 0 19100 -376.84976 -376.84976 1.6251615 4.5828834 -3.320081 3.6126821 -376.84976 0 19200 -376.84977 -376.84977 -0.039587273 0.021380112 -0.066060353 -0.074081577 -376.84977 0 19300 -376.84977 -376.84977 0.0034655176 0.069799348 0.00072813375 -0.060130929 -376.84977 0 19400 -376.84977 -376.84977 0.0031642534 0.00013533631 0.0033719941 0.0059854298 -376.84977 0 19403 -376.84977 -376.84977 -0.0028589457 -0.0026660699 -0.0034176236 -0.0024931435 -376.84977 0 Loop time of 0.448843 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 = -376.849486799 -376.849766977 -376.849766977 Force two-norm initial, final = 0.148613 8.20566e-06 Force max component initial, final = 0.12313 4.43815e-06 Final line search alpha, max atom move = 1 4.43815e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40792 | 0.40792 | 0.40792 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088172 | 0.0088172 | 0.0088172 | 0.0 | 1.96 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.11 Other | | 0.03152 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19403 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19403 -376.84261 -376.84261 46.284372 9.8008383 40.88716 88.165118 -376.84261 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: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 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 : 19403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19403 -376.84261 -376.84261 46.284372 9.8008383 40.88716 88.165118 -376.84261 0 19500 -376.84286 -376.84286 0.32665418 0.56567882 -0.54110657 0.95539029 -376.84286 0 19600 -376.84286 -376.84286 -0.15858934 -0.056794874 -0.31021142 -0.10876172 -376.84286 0 19700 -376.84286 -376.84286 -0.057978497 -0.074914804 -0.046198792 -0.052821894 -376.84286 0 19800 -376.84286 -376.84286 0.00081655679 0.00073587231 0.0010010602 0.00071273791 -376.84286 0 19900 -376.84286 -376.84286 1.3195876e-06 1.0432867e-06 1.7184597e-06 1.1970165e-06 -376.84286 0 20000 -376.84286 -376.84286 6.4709066e-09 5.6223461e-09 9.6726959e-09 4.1176777e-09 -376.84286 0 20008 -376.84286 -376.84286 1.1803098e-09 1.111119e-09 1.6018296e-09 8.2798062e-10 -376.84286 0 Loop time of 0.69467 on 1 procs for 605 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 = -376.842608198 -376.842859586 -376.842859586 Force two-norm initial, final = 0.138989 3.2754e-12 Force max component initial, final = 0.114489 2.08046e-12 Final line search alpha, max atom move = 1 2.08046e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63192 | 0.63192 | 0.63192 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013353 | 0.013353 | 0.013353 | 0.0 | 1.92 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.11 Other | | 0.04853 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17668 ave 17668 max 17668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17668 Ave neighs/atom = 152.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20008 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20008 -376.83598 -376.83598 42.093597 6.1331757 38.693562 81.454052 -376.83598 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17664 ave 17664 max 17664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17664 Ave neighs/atom = 152.276 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 : 20008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20008 -376.83598 -376.83598 42.093597 6.1331757 38.693562 81.454052 -376.83598 0 20100 -376.8362 -376.8362 3.1876023 1.1803791 2.0543424 6.3280853 -376.8362 0 20200 -376.8362 -376.8362 1.5367577 2.4737978 1.8845116 0.25196367 -376.8362 0 20300 -376.8362 -376.8362 0.11116427 0.20792243 0.12046763 0.0051027385 -376.8362 0 20400 -376.8362 -376.8362 0.02938829 -0.012118378 0.05255553 0.047727719 -376.8362 0 20416 -376.8362 -376.8362 -0.0043170221 -0.0060849876 0.0039200482 -0.010786127 -376.8362 0 Loop time of 0.479066 on 1 procs for 408 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 = -376.835980095 -376.83620458 -376.83620458 Force two-norm initial, final = 0.129533 2.76461e-05 Force max component initial, final = 0.105791 1.40082e-05 Final line search alpha, max atom move = 1 1.40082e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4366 | 0.4366 | 0.4366 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090573 | 0.0090573 | 0.0090573 | 0.0 | 1.89 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.12 Other | | 0.03276 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17664 ave 17664 max 17664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17664 Ave neighs/atom = 152.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20416 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20416 -376.82955 -376.82955 37.968205 2.5123914 36.631303 74.760922 -376.82955 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17664 ave 17664 max 17664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17664 Ave neighs/atom = 152.276 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 : 20416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20416 -376.82955 -376.82955 37.968205 2.5123914 36.631303 74.760922 -376.82955 0 20500 -376.82975 -376.82975 2.1527376 3.7600771 2.6575121 0.040623788 -376.82975 0 20600 -376.82976 -376.82976 0.0079603738 -0.035555561 0.074306067 -0.014869385 -376.82976 0 20700 -376.82976 -376.82976 0.0029194178 0.0017770879 0.0046828499 0.0022983156 -376.82976 0 20800 -376.82976 -376.82976 2.661806e-05 2.1302456e-05 3.7135153e-05 2.1416572e-05 -376.82976 0 20900 -376.82976 -376.82976 3.2775372e-09 -2.0765036e-09 -3.3987434e-09 1.5307859e-08 -376.82976 0 20939 -376.82976 -376.82976 3.9830245e-09 4.5093723e-09 6.2234271e-09 1.2162741e-09 -376.82976 0 Loop time of 0.621494 on 1 procs for 523 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 = -376.829554904 -376.829755959 -376.829755959 Force two-norm initial, final = 0.120397 1.02731e-11 Force max component initial, final = 0.0971109 8.08496e-12 Final line search alpha, max atom move = 1 8.08496e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56608 | 0.56608 | 0.56608 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011669 | 0.011669 | 0.011669 | 0.0 | 1.88 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.10 Other | | 0.04303 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17664 ave 17664 max 17664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17664 Ave neighs/atom = 152.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20939 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20939 -376.82329 -376.82329 33.987564 -1.0263131 34.692564 68.296442 -376.82329 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2699 ave 2699 max 2699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 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 : 20939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20939 -376.82329 -376.82329 33.987564 -1.0263131 34.692564 68.296442 -376.82329 0 21000 -376.82346 -376.82346 3.7285654 6.3882369 0.10282518 4.6946342 -376.82346 0 21100 -376.82347 -376.82347 -0.26853834 0.36240842 -2.3669378 1.1989144 -376.82347 0 21200 -376.82347 -376.82347 -0.064806415 -0.10312649 -0.13413811 0.042845358 -376.82347 0 21300 -376.82347 -376.82347 -3.2744242e-05 -0.00031336388 -6.2265306e-05 0.00027739646 -376.82347 0 21382 -376.82347 -376.82347 3.0549606e-07 3.2750654e-05 -6.9874771e-06 -2.4846689e-05 -376.82347 0 Loop time of 0.524849 on 1 procs for 443 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 = -376.823293491 -376.823474721 -376.823474721 Force two-norm initial, final = 0.111847 5.47901e-08 Force max component initial, final = 0.0887243 4.2552e-08 Final line search alpha, max atom move = 1 4.2552e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47769 | 0.47769 | 0.47769 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010861 | 0.010861 | 0.010861 | 0.0 | 2.07 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.11 Other | | 0.03566 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2699 ave 2699 max 2699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17656 ave 17656 max 17656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17656 Ave neighs/atom = 152.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21382 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21382 -376.81716 -376.81716 30.366067 -3.9320274 32.878772 62.151457 -376.81716 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 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 : 21382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21382 -376.81716 -376.81716 30.366067 -3.9320274 32.878772 62.151457 -376.81716 0 21400 -376.81731 -376.81731 3.4806465 -14.64657 10.615282 14.473227 -376.81731 0 21500 -376.81733 -376.81733 -0.039819649 -1.3185857 2.2949577 -1.0958309 -376.81733 0 21600 -376.81733 -376.81733 0.19447946 0.21236528 0.16124632 0.20982678 -376.81733 0 21700 -376.81733 -376.81733 -0.00084521811 -0.03239205 0.011067329 0.018789067 -376.81733 0 21800 -376.81733 -376.81733 1.4294201e-08 -6.3784133e-07 -4.290593e-08 7.2362986e-07 -376.81733 0 21807 -376.81733 -376.81733 -2.1590258e-07 -9.1194708e-07 1.4107763e-06 -1.1465369e-06 -376.81733 0 Loop time of 0.498214 on 1 procs for 425 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 = -376.817163833 -376.81732926 -376.81732926 Force two-norm initial, final = 0.104013 3.61444e-09 Force max component initial, final = 0.0807496 1.8331e-09 Final line search alpha, max atom move = 1 1.8331e-09 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45319 | 0.45319 | 0.45319 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096486 | 0.0096486 | 0.0096486 | 0.0 | 1.94 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.11 Other | | 0.03474 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21807 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21807 -376.81115 -376.81115 27.935909 -4.2626246 31.289082 56.781269 -376.81115 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 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 : 21807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21807 -376.81115 -376.81115 27.935909 -4.2626246 31.289082 56.781269 -376.81115 0 21900 -376.8113 -376.8113 -0.15566685 1.0102082 0.2858741 -1.7630829 -376.8113 0 22000 -376.81131 -376.81131 -0.37395948 -0.46430778 -0.29744487 -0.36012578 -376.81131 0 22100 -376.81131 -376.81131 -0.21534082 0.050490602 -0.42276674 -0.27374633 -376.81131 0 22200 -376.81131 -376.81131 0.096301001 -0.10283561 0.27909427 0.11264434 -376.81131 0 22300 -376.81131 -376.81131 0.00014995977 -0.00084694569 -0.00048221274 0.0017790377 -376.81131 0 22400 -376.81131 -376.81131 8.9706844e-07 3.6933461e-06 -1.4943515e-06 4.922107e-07 -376.81131 0 22500 -376.81131 -376.81131 -2.4596466e-08 -3.7927408e-08 -3.5973231e-08 1.1124004e-10 -376.81131 0 22588 -376.81131 -376.81131 2.1331581e-09 1.0298461e-10 7.2458747e-09 -9.4938506e-10 -376.81131 0 Loop time of 0.930553 on 1 procs for 781 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 = -376.811150511 -376.811305071 -376.811305071 Force two-norm initial, final = 0.0972773 1.00145e-11 Force max component initial, final = 0.0737789 9.41567e-12 Final line search alpha, max atom move = 1 9.41567e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84728 | 0.84728 | 0.84728 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017836 | 0.017836 | 0.017836 | 0.0 | 1.92 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.11 Other | | 0.06431 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22588 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22588 -376.80525 -376.80525 25.696986 -4.2548478 29.761198 51.584609 -376.80525 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 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 : 22588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22588 -376.80525 -376.80525 25.696986 -4.2548478 29.761198 51.584609 -376.80525 0 22600 -376.80538 -376.80538 1.3266149 2.5856816 3.1982834 -1.8041202 -376.80538 0 22700 -376.8054 -376.8054 -0.74476872 -0.17386249 -2.0437098 -0.016733908 -376.8054 0 22800 -376.8054 -376.8054 -0.63084126 -0.89441505 -1.0238566 0.025747853 -376.8054 0 22900 -376.8054 -376.8054 -0.34685334 -0.52757606 -0.55097065 0.037986703 -376.8054 0 23000 -376.8054 -376.8054 -0.087171284 -0.10337334 -0.10029513 -0.057845385 -376.8054 0 23100 -376.8054 -376.8054 -5.9571604e-05 -6.281248e-05 -7.2064921e-05 -4.3837411e-05 -376.8054 0 23200 -376.8054 -376.8054 2.8785896e-06 1.6899752e-06 2.9557467e-06 3.9900468e-06 -376.8054 0 23300 -376.8054 -376.8054 3.2349663e-08 2.8993242e-08 4.2744948e-08 2.5310798e-08 -376.8054 0 23323 -376.8054 -376.8054 2.1503064e-09 1.0711397e-08 -4.3537694e-09 9.3291855e-11 -376.8054 0 Loop time of 0.880851 on 1 procs for 735 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 = -376.805252967 -376.805398891 -376.805398891 Force two-norm initial, final = 0.0908789 1.7241e-11 Force max component initial, final = 0.0670317 1.392e-11 Final line search alpha, max atom move = 1 1.392e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79379 | 0.79379 | 0.79379 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 2.10 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.10 Other | | 0.06753 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 152.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23323 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23323 -376.79947 -376.79947 23.531878 -4.2124445 28.304098 46.503981 -376.79947 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 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 : 23323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23323 -376.79947 -376.79947 23.531878 -4.2124445 28.304098 46.503981 -376.79947 0 23400 -376.79961 -376.79961 0.68883134 -0.50620127 1.0973878 1.4753075 -376.79961 0 23500 -376.79961 -376.79961 0.39880028 0.12842215 0.44155271 0.62642599 -376.79961 0 23600 -376.79961 -376.79961 0.04680517 -0.033990873 0.043930613 0.13047577 -376.79961 0 23700 -376.79961 -376.79961 0.0019226285 -0.031416279 -0.010507606 0.047691771 -376.79961 0 23800 -376.79961 -376.79961 0.0020308835 0.0030926475 0.0018338538 0.0011661492 -376.79961 0 23900 -376.79961 -376.79961 6.6157793e-07 -1.0769446e-05 -1.4488022e-06 1.4202982e-05 -376.79961 0 24000 -376.79961 -376.79961 2.4622806e-08 1.4514883e-07 2.9127183e-07 -3.6255224e-07 -376.79961 0 24100 -376.79961 -376.79961 -3.5368665e-09 5.7386665e-09 -3.043877e-08 1.4089504e-08 -376.79961 0 24125 -376.79961 -376.79961 -6.5505912e-09 -5.8415101e-09 -3.5511435e-09 -1.025912e-08 -376.79961 0 Loop time of 0.955409 on 1 procs for 802 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 = -376.799472049 -376.79961098 -376.79961098 Force two-norm initial, final = 0.0847845 1.62928e-11 Force max component initial, final = 0.0604337 1.33321e-11 Final line search alpha, max atom move = 1 1.33321e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86914 | 0.86914 | 0.86914 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018172 | 0.018172 | 0.018172 | 0.0 | 1.90 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.11 Other | | 0.06689 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24125 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24125 -376.79381 -376.79381 21.428842 -4.1218067 26.912462 41.495871 -376.79381 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17624 ave 17624 max 17624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17624 Ave neighs/atom = 151.931 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 : 24125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24125 -376.79381 -376.79381 21.428842 -4.1218067 26.912462 41.495871 -376.79381 0 24200 -376.79394 -376.79394 2.134054 5.360177 -0.076151604 1.1181366 -376.79394 0 24300 -376.79394 -376.79394 0.64454719 0.020372587 1.3502332 0.56303574 -376.79394 0 24400 -376.79394 -376.79394 0.081781196 -0.044826783 0.051752527 0.23841784 -376.79394 0 24500 -376.79394 -376.79394 0.0030497538 0.015854694 0.019009561 -0.025714994 -376.79394 0 24600 -376.79394 -376.79394 -7.6667341e-06 2.6971568e-05 -0.00014677865 9.6806884e-05 -376.79394 0 24654 -376.79394 -376.79394 9.9405247e-06 9.8997365e-06 1.0634111e-05 9.2877268e-06 -376.79394 0 Loop time of 0.621295 on 1 procs for 529 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 = -376.793810745 -376.793944215 -376.793944215 Force two-norm initial, final = 0.0789705 2.24389e-08 Force max component initial, final = 0.0539286 1.38209e-08 Final line search alpha, max atom move = 1 1.38209e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56598 | 0.56598 | 0.56598 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01191 | 0.01191 | 0.01191 | 0.0 | 1.92 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.04265 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17624 ave 17624 max 17624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17624 Ave neighs/atom = 151.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24654 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24654 -376.78827 -376.78827 19.412211 -3.9816092 25.581112 36.637131 -376.78827 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17624 ave 17624 max 17624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17624 Ave neighs/atom = 151.931 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 : 24654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24654 -376.78827 -376.78827 19.412211 -3.9816092 25.581112 36.637131 -376.78827 0 24700 -376.7884 -376.7884 -0.41817691 -0.064488676 1.2932534 -2.4832954 -376.7884 0 24800 -376.7884 -376.7884 0.27751058 0.37546808 0.38221826 0.074845404 -376.7884 0 24900 -376.7884 -376.7884 0.058127489 0.0023278603 0.052791163 0.11926344 -376.7884 0 24955 -376.7884 -376.7884 -0.013594421 -0.0028206765 -0.0094049099 -0.028557676 -376.7884 0 Loop time of 0.361717 on 1 procs for 301 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 = -376.788274736 -376.788404262 -376.788404262 Force two-norm initial, final = 0.073535 4.34012e-05 Force max component initial, final = 0.0476164 3.71163e-05 Final line search alpha, max atom move = 1 3.71163e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32892 | 0.32892 | 0.32892 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075505 | 0.0075505 | 0.0075505 | 0.0 | 2.09 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.10 Other | | 0.0248 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17624 ave 17624 max 17624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17624 Ave neighs/atom = 151.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24955 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24955 -376.78287 -376.78287 17.424727 -3.8053096 24.302229 31.77726 -376.78287 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: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 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 : 24955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24955 -376.78287 -376.78287 17.424727 -3.8053096 24.302229 31.77726 -376.78287 0 25000 -376.783 -376.783 0.28154318 -1.3830887 -0.43471371 2.662432 -376.783 0 25100 -376.783 -376.783 0.19563727 1.5361275 -2.2425351 1.2933194 -376.783 0 25200 -376.783 -376.783 0.0022320306 0.018730652 -0.021574579 0.0095400193 -376.783 0 25300 -376.783 -376.783 -8.4361376e-06 -2.9412329e-05 -0.00014550647 0.00014961039 -376.783 0 25354 -376.783 -376.783 9.5498166e-08 3.1959861e-06 -8.1113801e-07 -2.0983536e-06 -376.783 0 Loop time of 0.472065 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.782872204 -376.782999161 -376.782999161 Force two-norm initial, final = 0.0683828 5.43795e-09 Force max component initial, final = 0.0413019 4.15397e-09 Final line search alpha, max atom move = 1 4.15397e-09 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42921 | 0.42921 | 0.42921 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090775 | 0.0090775 | 0.0090775 | 0.0 | 1.92 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.11 Other | | 0.03319 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25354 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25354 -376.77761 -376.77761 15.550654 -3.562196 23.099607 27.114552 -376.77761 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 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 : 25354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25354 -376.77761 -376.77761 15.550654 -3.562196 23.099607 27.114552 -376.77761 0 25400 -376.77774 -376.77774 -0.064203167 -0.98238231 -0.8068683 1.5966411 -376.77774 0 25500 -376.77774 -376.77774 -0.71182652 -0.74832309 -0.86450172 -0.52265477 -376.77774 0 25600 -376.77774 -376.77774 -0.0016959085 0.0028749145 0.018336854 -0.026299494 -376.77774 0 25700 -376.77774 -376.77774 0.037486654 0.05380133 0.016126094 0.04253254 -376.77774 0 25800 -376.77774 -376.77774 -5.4378063e-05 -7.0046478e-05 -5.0138581e-05 -4.2949131e-05 -376.77774 0 25814 -376.77774 -376.77774 -1.8921041e-07 1.2841131e-05 -5.9488621e-06 -7.4599006e-06 -376.77774 0 Loop time of 0.541203 on 1 procs for 460 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 = -376.777613449 -376.77773891 -376.77773891 Force two-norm initial, final = 0.0637181 2.39027e-08 Force max component initial, final = 0.0352428 1.66906e-08 Final line search alpha, max atom move = 1 1.66906e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49154 | 0.49154 | 0.49154 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010573 | 0.010573 | 0.010573 | 0.0 | 1.95 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.10 Other | | 0.03843 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25814 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25814 -376.77251 -376.77251 13.716562 -3.3370787 21.917692 22.569073 -376.77251 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: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 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 : 25814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25814 -376.77251 -376.77251 13.716562 -3.3370787 21.917692 22.569073 -376.77251 0 25900 -376.77264 -376.77264 0.4677162 2.6004959 -1.6081615 0.41081424 -376.77264 0 26000 -376.77264 -376.77264 0.0011005864 0.003522418 0.0090094036 -0.0092300624 -376.77264 0 26100 -376.77264 -376.77264 0.00012419244 0.00023909614 0.00022815902 -9.467785e-05 -376.77264 0 26200 -376.77264 -376.77264 -1.3372593e-08 -1.3462698e-06 2.9049445e-07 1.0156575e-06 -376.77264 0 26259 -376.77264 -376.77264 -2.0391989e-09 -7.4473437e-10 4.1381795e-09 -9.5110418e-09 -376.77264 0 Loop time of 0.509689 on 1 procs for 445 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 = -376.772510545 -376.772635738 -376.772635738 Force two-norm initial, final = 0.0594881 1.7698e-11 Force max component initial, final = 0.0293355 1.2363e-11 Final line search alpha, max atom move = 1 1.2363e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46329 | 0.46329 | 0.46329 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098391 | 0.0098391 | 0.0098391 | 0.0 | 1.93 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.11 Other | | 0.03591 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26259 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26259 -376.76758 -376.76758 12.069844 -2.8799958 20.837874 18.251655 -376.76758 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 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 : 26259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26259 -376.76758 -376.76758 12.069844 -2.8799958 20.837874 18.251655 -376.76758 0 26300 -376.7677 -376.7677 -0.12063782 -2.2534983 2.2375715 -0.34598659 -376.7677 0 26400 -376.7677 -376.7677 -0.23783064 0.12951918 -0.46309445 -0.37991667 -376.7677 0 26500 -376.7677 -376.7677 -0.24012929 -0.18584878 -0.39822012 -0.13631896 -376.7677 0 26600 -376.7677 -376.7677 -0.34167959 -0.45957128 -0.43349922 -0.13196828 -376.7677 0 26700 -376.7677 -376.7677 0.08188377 0.06668785 0.07433747 0.10462599 -376.7677 0 26800 -376.7677 -376.7677 0.00040714509 0.00078420721 0.0062943561 -0.0058571281 -376.7677 0 26900 -376.7677 -376.7677 8.6313316e-05 6.0176421e-05 0.00011226256 8.6500966e-05 -376.7677 0 26966 -376.7677 -376.7677 5.1381842e-07 1.7019708e-06 -4.4801418e-06 4.3196262e-06 -376.7677 0 Loop time of 0.841571 on 1 procs for 707 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 = -376.767577622 -376.767703547 -376.767703547 Force two-norm initial, final = 0.0558504 1.32291e-08 Force max component initial, final = 0.0270858 5.82352e-09 Final line search alpha, max atom move = 1 5.82352e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7559 | 0.7559 | 0.7559 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016046 | 0.016046 | 0.016046 | 0.0 | 1.91 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.11 Other | | 0.0686 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26966 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26966 -376.76283 -376.76283 10.836352 -1.9609961 19.887763 14.58229 -376.76283 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 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 : 26966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26966 -376.76283 -376.76283 10.836352 -1.9609961 19.887763 14.58229 -376.76283 0 27000 -376.76296 -376.76296 1.7999493 1.3864736 2.7992591 1.2141153 -376.76296 0 27100 -376.76296 -376.76296 -0.12862197 -0.071181269 -0.18254273 -0.1321419 -376.76296 0 27200 -376.76296 -376.76296 -0.13556951 0.10260636 -0.24867425 -0.26064065 -376.76296 0 27300 -376.76296 -376.76296 -0.13422788 0.090648787 -0.19925052 -0.2940819 -376.76296 0 27400 -376.76296 -376.76296 0.00030746563 0.0013597927 -0.0019940834 0.0015566876 -376.76296 0 27500 -376.76296 -376.76296 8.4201564e-06 8.7464954e-06 8.8022066e-06 7.7117673e-06 -376.76296 0 27600 -376.76296 -376.76296 -3.0495135e-09 3.464901e-09 -2.3095034e-10 -1.2382491e-08 -376.76296 0 27610 -376.76296 -376.76296 -4.7757869e-09 -3.9189065e-10 -3.3392566e-09 -1.0596213e-08 -376.76296 0 Loop time of 0.760604 on 1 procs for 644 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 = -376.762832418 -376.762959336 -376.762959336 Force two-norm initial, final = 0.0530193 2.13413e-11 Force max component initial, final = 0.0258512 1.37742e-11 Final line search alpha, max atom move = 1 1.37742e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68982 | 0.68982 | 0.68982 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014932 | 0.014932 | 0.014932 | 0.0 | 1.96 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.11 Other | | 0.05488 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17632 ave 17632 max 17632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17632 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27610 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27610 -376.7583 -376.7583 11.150079 0.9611912 19.264658 13.224387 -376.7583 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: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 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 : 27610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27610 -376.7583 -376.7583 11.150079 0.9611912 19.264658 13.224387 -376.7583 0 27700 -376.75842 -376.75842 -0.53317511 -0.73134035 -0.3072577 -0.56092728 -376.75842 0 27800 -376.75842 -376.75842 -0.19617292 -0.035397054 -0.23909108 -0.31403062 -376.75842 0 27900 -376.75842 -376.75842 -0.21607177 -0.01168596 -0.39134274 -0.24518661 -376.75842 0 28000 -376.75842 -376.75842 -0.010797295 -0.0090864844 -0.017393555 -0.0059118456 -376.75842 0 28077 -376.75842 -376.75842 0.0002167876 0.0017247753 -0.00081668556 -0.00025772694 -376.75842 0 Loop time of 0.54415 on 1 procs for 467 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 = -376.75829557 -376.758421185 -376.758421185 Force two-norm initial, final = 0.0518224 2.56059e-06 Force max component initial, final = 0.0250415 2.24188e-06 Final line search alpha, max atom move = 1 2.24188e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49464 | 0.49464 | 0.49464 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01041 | 0.01041 | 0.01041 | 0.0 | 1.91 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.10 Other | | 0.03846 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28077 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28077 -376.75398 -376.75398 11.458733 3.8314779 18.614867 11.929854 -376.75398 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: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 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 : 28077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28077 -376.75398 -376.75398 11.458733 3.8314779 18.614867 11.929854 -376.75398 0 28100 -376.7541 -376.7541 1.4830047 8.6813049 4.9888157 -9.2211066 -376.7541 0 28200 -376.7541 -376.7541 -0.52504185 -0.59677893 -0.65090292 -0.3274437 -376.7541 0 28300 -376.7541 -376.7541 -0.00089867708 -0.00156651 0.0011042601 -0.0022337813 -376.7541 0 28400 -376.7541 -376.7541 0.00086864396 0.00010325287 0.0015764446 0.0009262344 -376.7541 0 28474 -376.7541 -376.7541 -3.1496823e-07 2.9287072e-07 2.8651113e-06 -4.1028867e-06 -376.7541 0 Loop time of 0.456705 on 1 procs for 397 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 = -376.753980861 -376.75410473 -376.75410473 Force two-norm initial, final = 0.0509467 6.70878e-09 Force max component initial, final = 0.0241971 5.33355e-09 Final line search alpha, max atom move = 1 5.33355e-09 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41458 | 0.41458 | 0.41458 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089257 | 0.0089257 | 0.0089257 | 0.0 | 1.95 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.11 Other | | 0.03264 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28474 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28474 -376.7499 -376.7499 12.156335 7.7981021 17.951087 10.719815 -376.7499 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 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 : 28474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28474 -376.7499 -376.7499 12.156335 7.7981021 17.951087 10.719815 -376.7499 0 28500 -376.75002 -376.75002 -4.5009057 6.3289202 -13.495166 -6.3364716 -376.75002 0 28600 -376.75003 -376.75003 0.29018522 0.0160796 0.92919552 -0.074719474 -376.75003 0 28700 -376.75003 -376.75003 0.13342227 0.12221321 0.41132495 -0.13327137 -376.75003 0 28800 -376.75003 -376.75003 0.034627502 0.037457905 0.083275029 -0.016850428 -376.75003 0 28900 -376.75003 -376.75003 0.00015248643 -0.00013445815 0.00026390064 0.00032801681 -376.75003 0 29000 -376.75003 -376.75003 -1.1632897e-06 -6.6270273e-07 -2.2517562e-06 -5.7541019e-07 -376.75003 0 29100 -376.75003 -376.75003 2.7522606e-09 -1.7242183e-08 5.8594439e-09 1.963952e-08 -376.75003 0 29105 -376.75003 -376.75003 -5.8932262e-10 4.3235717e-09 -8.301893e-09 2.2103535e-09 -376.75003 0 Loop time of 0.754667 on 1 procs for 631 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 = -376.74990461 -376.75002706 -376.75002706 Force two-norm initial, final = 0.0507649 1.66e-11 Force max component initial, final = 0.0233345 1.07917e-11 Final line search alpha, max atom move = 1 1.07917e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68545 | 0.68545 | 0.68545 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014131 | 0.014131 | 0.014131 | 0.0 | 1.87 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.10 Other | | 0.05415 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29105 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29105 -376.74604 -376.74604 3.6702808 -12.475016 17.3795 6.106358 -376.74604 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 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 : 29105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29105 -376.74604 -376.74604 3.6702808 -12.475016 17.3795 6.106358 -376.74604 0 29200 -376.74614 -376.74614 0.23995791 0.19070631 0.099307924 0.42985949 -376.74614 0 29300 -376.74614 -376.74614 0.11019778 -0.049786011 0.29941494 0.080964405 -376.74614 0 29400 -376.74614 -376.74614 0.11999374 0.14043702 0.2627857 -0.043241501 -376.74614 0 29500 -376.74614 -376.74614 0.0014780876 0.11023522 -0.012516857 -0.093284096 -376.74614 0 29600 -376.74614 -376.74614 9.7064582e-05 0.00042649445 -0.00022836979 9.3069085e-05 -376.74614 0 29700 -376.74614 -376.74614 2.4731637e-06 3.0081097e-06 5.7952022e-06 -1.3838206e-06 -376.74614 0 29800 -376.74614 -376.74614 2.9628817e-09 4.8674462e-09 -1.6547328e-09 5.6759319e-09 -376.74614 0 29857 -376.74614 -376.74614 -3.6514445e-09 -9.5553576e-09 1.8937068e-09 -3.2926828e-09 -376.74614 0 Loop time of 0.89119 on 1 procs for 752 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 = -376.746037311 -376.746144797 -376.746144797 Force two-norm initial, final = 0.0485036 1.40588e-11 Force max component initial, final = 0.0225918 1.24209e-11 Final line search alpha, max atom move = 1 1.24209e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80658 | 0.80658 | 0.80658 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016763 | 0.016763 | 0.016763 | 0.0 | 1.88 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.11 Other | | 0.06677 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29857 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29857 -376.7422 -376.7422 -12.456561 -41.749605 15.096512 -10.71659 -376.7422 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 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 : 29857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29857 -376.7422 -376.7422 -12.456561 -41.749605 15.096512 -10.71659 -376.7422 0 29900 -376.74231 -376.74231 -1.3605649 -2.5713302 -1.6383125 0.12794798 -376.74231 0 30000 -376.74231 -376.74231 -0.61830611 -1.8989017 0.22184295 -0.17785957 -376.74231 0 30100 -376.74231 -376.74231 -0.32385992 0.23617385 -0.79691471 -0.4108389 -376.74231 0 30200 -376.74231 -376.74231 -0.15689387 -0.090135033 -0.46666019 0.086113621 -376.74231 0 30300 -376.74231 -376.74231 -0.00067091289 -0.001424887 0.0013360205 -0.0019238722 -376.74231 0 30362 -376.74231 -376.74231 -0.00011550804 -0.00063860499 0.00066544508 -0.00037336421 -376.74231 0 Loop time of 0.585098 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.742198299 -376.742311022 -376.742311022 Force two-norm initial, final = 0.0702187 1.2998e-06 Force max component initial, final = 0.05427 8.64921e-07 Final line search alpha, max atom move = 1 8.64921e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53216 | 0.53216 | 0.53216 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011287 | 0.011287 | 0.011287 | 0.0 | 1.93 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.11 Other | | 0.0409 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30362 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30362 -376.73859 -376.73859 -30.908577 -63.202061 10.83302 -40.356689 -376.73859 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 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 : 30362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30362 -376.73859 -376.73859 -30.908577 -63.202061 10.83302 -40.356689 -376.73859 0 30400 -376.73876 -376.73876 1.6264509 -1.0688219 3.1396656 2.808509 -376.73876 0 30500 -376.73877 -376.73877 -1.0882069 -0.93324459 -1.8569295 -0.47444674 -376.73877 0 30600 -376.73877 -376.73877 -0.43683594 -0.58457583 -0.32447602 -0.40145595 -376.73877 0 30700 -376.73877 -376.73877 -0.075925454 0.075420315 -0.2292097 -0.073986971 -376.73877 0 30800 -376.73877 -376.73877 0.0042313109 0.0086881728 0.0028629222 0.0011428377 -376.73877 0 30900 -376.73877 -376.73877 -2.4074893e-05 -1.1592411e-05 -1.5786572e-05 -4.4845696e-05 -376.73877 0 Loop time of 0.643137 on 1 procs for 538 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 = -376.738592193 -376.738772619 -376.738772619 Force two-norm initial, final = 0.106722 9.31936e-08 Force max component initial, final = 0.0821506 5.82867e-08 Final line search alpha, max atom move = 1 5.82867e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58654 | 0.58654 | 0.58654 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012095 | 0.012095 | 0.012095 | 0.0 | 1.88 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.10 Other | | 0.04375 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30900 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30900 -376.73548 -376.73548 -32.486478 -63.271857 10.161506 -44.349084 -376.73548 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 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 : 30900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30900 -376.73548 -376.73548 -32.486478 -63.271857 10.161506 -44.349084 -376.73548 0 31000 -376.73566 -376.73566 0.62901814 1.6274276 0.94166499 -0.68203813 -376.73566 0 31100 -376.73566 -376.73566 -0.016135021 -0.091216798 0.10366146 -0.060849727 -376.73566 0 31200 -376.73566 -376.73566 0.0070090853 7.6021654e-05 0.010141015 0.010810219 -376.73566 0 31233 -376.73566 -376.73566 -0.008015885 -0.011065713 -0.0078456134 -0.0051363291 -376.73566 0 Loop time of 0.385088 on 1 procs for 333 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 = -376.735478335 -376.735659459 -376.735659459 Force two-norm initial, final = 0.109439 2.12913e-05 Force max component initial, final = 0.0822309 1.43815e-05 Final line search alpha, max atom move = 1 1.43815e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35039 | 0.35039 | 0.35039 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074744 | 0.0074744 | 0.0074744 | 0.0 | 1.94 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.11 Other | | 0.02676 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17620 ave 17620 max 17620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17620 Ave neighs/atom = 151.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31233 -376.73276 -376.73276 -31.146435 -59.575381 9.9395351 -43.803459 -376.73276 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 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 : 31233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31233 -376.73276 -376.73276 -31.146435 -59.575381 9.9395351 -43.803459 -376.73276 0 31300 -376.73293 -376.73293 -3.0194711 -5.3453402 1.8013005 -5.5143738 -376.73293 0 31400 -376.73293 -376.73293 0.7803785 0.79125712 0.81131202 0.73856635 -376.73293 0 31500 -376.73293 -376.73293 -0.00034312935 0.0028134708 -0.00040129844 -0.0034415604 -376.73293 0 31600 -376.73293 -376.73293 -6.5983028e-05 -5.8845379e-05 -7.7700864e-05 -6.140284e-05 -376.73293 0 31700 -376.73293 -376.73293 3.8963087e-09 3.7404805e-09 1.0787745e-09 6.8696711e-09 -376.73293 0 31791 -376.73293 -376.73293 -1.7547665e-09 -2.5386854e-09 1.8438562e-09 -4.5694703e-09 -376.73293 0 Loop time of 0.673024 on 1 procs for 558 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 = -376.732761757 -376.732932612 -376.732932612 Force two-norm initial, final = 0.105274 7.43362e-12 Force max component initial, final = 0.0774171 5.9376e-12 Final line search alpha, max atom move = 1 5.9376e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60517 | 0.60517 | 0.60517 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01228 | 0.01228 | 0.01228 | 0.0 | 1.82 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.11 Other | | 0.05474 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 151.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31791 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31791 -376.7304 -376.7304 -30.053975 -55.926882 9.6240119 -43.859056 -376.7304 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 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 : 31791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31791 -376.7304 -376.7304 -30.053975 -55.926882 9.6240119 -43.859056 -376.7304 0 31800 -376.7305 -376.7305 21.862026 0.042032121 48.519439 17.024607 -376.7305 0 31900 -376.73056 -376.73056 0.47025339 0.12710847 1.0407777 0.24287396 -376.73056 0 32000 -376.73056 -376.73056 0.080221391 -0.15969239 0.3214946 0.078861958 -376.73056 0 32100 -376.73056 -376.73056 0.053285523 0.090003589 0.14019015 -0.070337173 -376.73056 0 32200 -376.73056 -376.73056 0.026432117 0.024925186 0.043326617 0.011044548 -376.73056 0 32300 -376.73056 -376.73056 -1.1825456e-05 -0.00010988179 0.00021453014 -0.00014012472 -376.73056 0 32400 -376.73056 -376.73056 6.7932765e-10 -8.8223357e-08 1.2877923e-08 7.7383417e-08 -376.73056 0 32500 -376.73056 -376.73056 -4.1467566e-09 -1.0066026e-08 7.5221913e-10 -3.1264629e-09 -376.73056 0 32503 -376.73056 -376.73056 2.0111091e-09 2.2906258e-09 1.7886835e-09 1.9540179e-09 -376.73056 0 Loop time of 0.83561 on 1 procs for 712 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.730401646 -376.730563853 -376.730563853 Force two-norm initial, final = 0.101663 5.30249e-12 Force max component initial, final = 0.0726675 2.97627e-12 Final line search alpha, max atom move = 1 2.97627e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7479 | 0.7479 | 0.7479 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015721 | 0.015721 | 0.015721 | 0.0 | 1.88 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.11 Other | | 0.07096 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 151.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32503 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32503 -376.72837 -376.72837 -29.195833 -52.495464 9.1766127 -44.268649 -376.72837 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17608 ave 17608 max 17608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17608 Ave neighs/atom = 151.793 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 : 32503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32503 -376.72837 -376.72837 -29.195833 -52.495464 9.1766127 -44.268649 -376.72837 0 32600 -376.72852 -376.72852 2.3731056 3.5331028 -1.6109385 5.1971523 -376.72852 0 32700 -376.72853 -376.72853 0.42904524 0.13154418 0.85723113 0.29836042 -376.72853 0 32800 -376.72853 -376.72853 0.35646255 -0.11251853 0.77616735 0.40573884 -376.72853 0 32900 -376.72853 -376.72853 0.093303822 0.029543658 0.15004765 0.10032015 -376.72853 0 33000 -376.72853 -376.72853 0.24094471 0.088016318 0.53524134 0.099576462 -376.72853 0 33100 -376.72853 -376.72853 0.04701162 -0.0082263016 0.11522941 0.034031752 -376.72853 0 33200 -376.72853 -376.72853 0.0044524442 -0.0073778372 0.0045795688 0.016155601 -376.72853 0 33300 -376.72853 -376.72853 7.2321341e-05 7.8467165e-05 7.8433126e-05 6.0063732e-05 -376.72853 0 33370 -376.72853 -376.72853 3.9076695e-07 1.895173e-07 3.9985664e-07 5.8292691e-07 -376.72853 0 Loop time of 1.02642 on 1 procs for 867 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 = -376.728372183 -376.728526819 -376.728526819 Force two-norm initial, final = 0.0986051 9.55561e-10 Force max component initial, final = 0.0682015 7.57299e-10 Final line search alpha, max atom move = 1 7.57299e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93235 | 0.93235 | 0.93235 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019391 | 0.019391 | 0.019391 | 0.0 | 1.89 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.10 Other | | 0.07344 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17608 ave 17608 max 17608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17608 Ave neighs/atom = 151.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33370 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33370 -376.72665 -376.72665 -28.624547 -49.271806 8.591837 -45.193672 -376.72665 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17608 ave 17608 max 17608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17608 Ave neighs/atom = 151.793 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 : 33370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33370 -376.72665 -376.72665 -28.624547 -49.271806 8.591837 -45.193672 -376.72665 0 33400 -376.72678 -376.72678 -2.1548258 0.47739863 -1.8517385 -5.0901375 -376.72678 0 33500 -376.7268 -376.7268 0.14219611 0.10902982 0.21111701 0.10644151 -376.7268 0 33600 -376.7268 -376.7268 -0.10390815 0.014684684 -0.21492941 -0.11147973 -376.7268 0 33700 -376.7268 -376.7268 -0.0013049023 -0.00050988793 -0.00031630732 -0.0030885117 -376.7268 0 33798 -376.7268 -376.7268 -3.4388979e-08 -5.5594629e-08 1.2420734e-07 -1.7177965e-07 -376.7268 0 Loop time of 0.539573 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.726649504 -376.726797703 -376.726797703 Force two-norm initial, final = 0.096251 1.75665e-09 Force max component initial, final = 0.0640067 5.12242e-10 Final line search alpha, max atom move = 1 5.12242e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49354 | 0.49354 | 0.49354 | 0.0 | 91.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098364 | 0.0098364 | 0.0098364 | 0.0 | 1.82 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.10 Other | | 0.03558 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17608 ave 17608 max 17608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17608 Ave neighs/atom = 151.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33798 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33798 -376.72521 -376.72521 -28.206725 -46.215696 7.8726567 -46.277135 -376.72521 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 33798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33798 -376.72521 -376.72521 -28.206725 -46.215696 7.8726567 -46.277135 -376.72521 0 33800 -376.72522 -376.72522 -10.892908 -3.1371715 -33.559276 4.0177235 -376.72522 0 33900 -376.72535 -376.72535 -0.55058416 0.52407477 -1.2324075 -0.94341975 -376.72535 0 34000 -376.72535 -376.72535 -0.083082657 -0.098571458 -0.12607376 -0.024602758 -376.72535 0 34100 -376.72535 -376.72535 -0.066097118 -0.02345286 -0.12851619 -0.046322307 -376.72535 0 34200 -376.72535 -376.72535 -0.00010756595 -4.9493541e-05 -4.5106721e-05 -0.00022809757 -376.72535 0 34287 -376.72535 -376.72535 3.1911658e-07 7.0340982e-07 -4.4554948e-07 6.994894e-07 -376.72535 0 Loop time of 0.571675 on 1 procs for 489 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 = -376.725211576 -376.725353911 -376.725353911 Force two-norm initial, final = 0.0943017 2.18951e-09 Force max component initial, final = 0.0601105 9.13657e-10 Final line search alpha, max atom move = 1 9.13657e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5174 | 0.5174 | 0.5174 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013302 | 0.013302 | 0.013302 | 0.0 | 2.33 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.11 Other | | 0.04024 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34287 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34287 -376.72404 -376.72404 -27.850003 -43.284285 7.1204611 -47.386186 -376.72404 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 34287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34287 -376.72404 -376.72404 -27.850003 -43.284285 7.1204611 -47.386186 -376.72404 0 34300 -376.72415 -376.72415 2.9405885 0.21215071 -3.2787408 11.888356 -376.72415 0 34400 -376.72417 -376.72417 -2.137376 3.3457229 -5.5564383 -4.2014125 -376.72417 0 34500 -376.72417 -376.72417 -0.036661391 -0.15390795 0.02827113 0.015652643 -376.72417 0 34600 -376.72417 -376.72417 -0.045439333 -0.061227056 -0.01331457 -0.061776373 -376.72417 0 34700 -376.72417 -376.72417 -0.00065553388 -0.00089964578 -0.00065245216 -0.00041450371 -376.72417 0 34800 -376.72417 -376.72417 7.7259895e-09 9.2139464e-09 1.065476e-08 3.3092622e-09 -376.72417 0 34876 -376.72417 -376.72417 -1.4232438e-09 -6.7321441e-09 3.8921232e-09 -1.4297107e-09 -376.72417 0 Loop time of 0.697442 on 1 procs for 589 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 = -376.724036829 -376.724173968 -376.724173968 Force two-norm initial, final = 0.0926439 1.0546e-11 Force max component initial, final = 0.0615452 8.74348e-12 Final line search alpha, max atom move = 1 8.74348e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63545 | 0.63545 | 0.63545 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013175 | 0.013175 | 0.013175 | 0.0 | 1.89 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.11 Other | | 0.04793 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34876 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34876 -376.72311 -376.72311 -27.561113 -40.46424 6.3472127 -48.566312 -376.72311 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 34876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34876 -376.72311 -376.72311 -27.561113 -40.46424 6.3472127 -48.566312 -376.72311 0 34900 -376.72322 -376.72322 -0.34098036 -0.81498365 -7.6985054 7.4905479 -376.72322 0 35000 -376.72324 -376.72324 0.17288248 1.4454704 -2.6307427 1.7039197 -376.72324 0 35100 -376.72324 -376.72324 0.0081131684 0.12824748 -0.088704337 -0.015203636 -376.72324 0 35200 -376.72324 -376.72324 -0.11890218 -0.039408522 -0.13586038 -0.18143763 -376.72324 0 35228 -376.72324 -376.72324 0.012363275 0.0018542551 -0.016494783 0.051730352 -376.72324 0 Loop time of 0.42735 on 1 procs for 352 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.723105097 -376.723237437 -376.723237437 Force two-norm initial, final = 0.0913012 9.39942e-05 Force max component initial, final = 0.0630721 6.71801e-05 Final line search alpha, max atom move = 1 6.71801e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39009 | 0.39009 | 0.39009 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079463 | 0.0079463 | 0.0079463 | 0.0 | 1.86 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.10 Other | | 0.02881 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35228 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35228 -376.7224 -376.7224 -27.301168 -37.756444 5.511315 -49.658376 -376.7224 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 35228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35228 -376.7224 -376.7224 -27.301168 -37.756444 5.511315 -49.658376 -376.7224 0 35300 -376.72252 -376.72252 -0.34309802 -0.20052696 -0.94967913 0.12091204 -376.72252 0 35400 -376.72252 -376.72252 0.039168999 0.0046047843 0.11655817 -0.0036559608 -376.72252 0 35500 -376.72252 -376.72252 0.11709885 0.19466239 0.049889626 0.10674453 -376.72252 0 35600 -376.72252 -376.72252 -0.00040996754 -0.0097211227 0.0019258867 0.0065653334 -376.72252 0 35616 -376.72252 -376.72252 0.0015566903 0.001126333 0.0018057058 0.001738032 -376.72252 0 Loop time of 0.45237 on 1 procs for 388 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.722396938 -376.722524822 -376.722524822 Force two-norm initial, final = 0.0901088 5.79557e-06 Force max component initial, final = 0.0644846 2.34453e-06 Final line search alpha, max atom move = 1 2.34453e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41092 | 0.41092 | 0.41092 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086763 | 0.0086763 | 0.0086763 | 0.0 | 1.92 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.11 Other | | 0.03218 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35616 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35616 -376.72189 -376.72189 -27.142537 -35.189346 4.6318625 -50.870129 -376.72189 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 35616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35616 -376.72189 -376.72189 -27.142537 -35.189346 4.6318625 -50.870129 -376.72189 0 35700 -376.72202 -376.72202 0.13813093 -0.0068280734 -0.58525176 1.0064726 -376.72202 0 35800 -376.72202 -376.72202 0.47111852 0.83499523 0.19630975 0.38205057 -376.72202 0 35900 -376.72202 -376.72202 0.34028712 0.1887859 0.32203597 0.51003949 -376.72202 0 36000 -376.72202 -376.72202 1.7228363 1.4426723 1.6209872 2.1048494 -376.72202 0 36100 -376.72202 -376.72202 0.018562647 0.059635429 -0.031802062 0.027854575 -376.72202 0 36200 -376.72202 -376.72202 0.0027080476 0.0044527887 0.0010096208 0.0026617334 -376.72202 0 36300 -376.72202 -376.72202 0.0012562016 0.001091312 0.0018484842 0.00082880855 -376.72202 0 36400 -376.72202 -376.72202 -6.9008382e-08 -9.5903762e-07 1.9018469e-07 5.6182779e-07 -376.72202 0 36459 -376.72202 -376.72202 5.2853819e-09 2.2913132e-09 7.2742003e-10 1.2837413e-08 -376.72202 0 Loop time of 1.01244 on 1 procs for 843 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 = -376.721893408 -376.722017409 -376.722017409 Force two-norm initial, final = 0.0893194 2.92738e-11 Force max component initial, final = 0.0660524 1.66686e-11 Final line search alpha, max atom move = 1 1.66686e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92253 | 0.92253 | 0.92253 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019636 | 0.019636 | 0.019636 | 0.0 | 1.94 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.12 Other | | 0.06891 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36459 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36459 -376.72158 -376.72158 -27.051902 -32.768254 3.6525702 -52.040023 -376.72158 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2677 ave 2677 max 2677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 36459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36459 -376.72158 -376.72158 -27.051902 -32.768254 3.6525702 -52.040023 -376.72158 0 36500 -376.72169 -376.72169 0.98245004 -0.050327864 2.9758666 0.021811431 -376.72169 0 36600 -376.7217 -376.7217 1.0269107 1.5404085 1.200414 0.33990953 -376.7217 0 36700 -376.7217 -376.7217 0.14080798 0.076993742 0.12714929 0.21828092 -376.7217 0 36800 -376.7217 -376.7217 0.047264901 0.0758606 -0.0097511476 0.075685251 -376.7217 0 36900 -376.7217 -376.7217 0.0050684426 0.0024770422 0.0074671841 0.0052611016 -376.7217 0 37000 -376.7217 -376.7217 6.3671506e-05 4.0983248e-05 0.00011385412 3.6177151e-05 -376.7217 0 37100 -376.7217 -376.7217 9.4021385e-07 1.2094955e-06 1.3163457e-06 2.9480042e-07 -376.7217 0 37200 -376.7217 -376.7217 -3.2217737e-08 -1.5643429e-08 -3.2138093e-08 -4.887169e-08 -376.7217 0 37265 -376.7217 -376.7217 -3.8715237e-09 -1.7398008e-09 -8.4943379e-09 -1.3804325e-09 -376.7217 0 Loop time of 0.971189 on 1 procs for 806 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 = -376.721576355 -376.721696795 -376.721696795 Force two-norm initial, final = 0.0887406 1.18438e-11 Force max component initial, final = 0.0675657 1.10272e-11 Final line search alpha, max atom move = 1 1.10272e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8822 | 0.8822 | 0.8822 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019036 | 0.019036 | 0.019036 | 0.0 | 1.96 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.11 Other | | 0.06872 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2677 ave 2677 max 2677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37265 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37265 -376.72143 -376.72143 -27.166166 -30.624708 2.6183629 -53.492153 -376.72143 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 167.8% 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: 2677 ave 2677 max 2677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 37265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37265 -376.72143 -376.72143 -27.166166 -30.624708 2.6183629 -53.492153 -376.72143 0 37300 -376.72154 -376.72154 -6.7634934 -8.2360488 -4.2735455 -7.7808857 -376.72154 0 37400 -376.72155 -376.72155 -1.4526314 -0.87379274 -0.42172078 -3.0623808 -376.72155 0 37500 -376.72155 -376.72155 -0.61220109 -0.74764452 -1.0129825 -0.075976242 -376.72155 0 37600 -376.72155 -376.72155 -0.42483032 -0.13705133 -0.95355145 -0.18388818 -376.72155 0 37700 -376.72155 -376.72155 -0.039069751 -0.058850982 -0.043535781 -0.014822489 -376.72155 0 37800 -376.72155 -376.72155 -0.0012745785 -0.0014281666 -0.0010129494 -0.0013826194 -376.72155 0 37900 -376.72155 -376.72155 -5.4686343e-05 -1.5235707e-05 -0.00010840106 -4.0422257e-05 -376.72155 0 38000 -376.72155 -376.72155 -8.3304164e-09 4.5264365e-08 -6.4697335e-08 -5.5582792e-09 -376.72155 0 38100 -376.72155 -376.72155 1.4473941e-08 1.0317839e-08 1.5593393e-08 1.7510589e-08 -376.72155 0 38101 -376.72155 -376.72155 -5.2715383e-09 -1.4602638e-08 -3.3352241e-09 2.1232472e-09 -376.72155 0 Loop time of 0.986287 on 1 procs for 836 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 = -376.721428826 -376.721546809 -376.721546809 Force two-norm initial, final = 0.0887734 2.61216e-11 Force max component initial, final = 0.0694452 1.89566e-11 Final line search alpha, max atom move = 1 1.89566e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89218 | 0.89218 | 0.89218 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019007 | 0.019007 | 0.019007 | 0.0 | 1.93 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.11 Other | | 0.07386 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2677 ave 2677 max 2677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38101 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38101 -376.72144 -376.72144 -27.725019 -29.130127 1.5448554 -55.589785 -376.72144 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: 2692 ave 2692 max 2692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 38101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38101 -376.72144 -376.72144 -27.725019 -29.130127 1.5448554 -55.589785 -376.72144 0 38200 -376.72156 -376.72156 -0.57964638 1.6230812 -0.15509205 -3.2069283 -376.72156 0 38300 -376.72156 -376.72156 0.00044338855 0.00064541035 0.00030813702 0.00037661828 -376.72156 0 38356 -376.72156 -376.72156 1.045139e-06 -0.00010717257 5.4091426e-05 5.6216563e-05 -376.72156 0 Loop time of 0.310325 on 1 procs for 255 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 = -376.721439331 -376.721556572 -376.721556572 Force two-norm initial, final = 0.0900064 2.04328e-07 Force max component initial, final = 0.0721625 1.39115e-07 Final line search alpha, max atom move = 1 1.39115e-07 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27423 | 0.27423 | 0.27423 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014761 | 0.014761 | 0.014761 | 0.0 | 4.76 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.10 Other | | 0.02097 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2692 ave 2692 max 2692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38356 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38356 -376.7215 -376.7215 14.527185 14.778067 -0.32269265 29.126179 -376.7215 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 38356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38356 -376.7215 -376.7215 14.527185 14.778067 -0.32269265 29.126179 -376.7215 0 38400 -376.72153 -376.72153 -2.133511 -3.6762035 -4.4527575 1.728428 -376.72153 0 38500 -376.72153 -376.72153 -0.97794755 -0.71379927 -0.15594718 -2.0640962 -376.72153 0 38600 -376.72153 -376.72153 -0.035509829 -0.022643099 -0.01093789 -0.072948497 -376.72153 0 38700 -376.72153 -376.72153 -0.076813749 -0.075576551 -0.17196707 0.017102376 -376.72153 0 38800 -376.72153 -376.72153 -0.0020908872 -0.0001542972 -0.0044094724 -0.001708892 -376.72153 0 38900 -376.72153 -376.72153 -3.1389166e-05 -1.2976564e-05 -6.4111909e-05 -1.7079025e-05 -376.72153 0 39000 -376.72153 -376.72153 -1.0790089e-07 -6.872245e-07 -3.7332651e-08 4.0085447e-07 -376.72153 0 39100 -376.72153 -376.72153 3.8679439e-09 8.5857596e-09 -1.4557046e-08 1.7575118e-08 -376.72153 0 39106 -376.72153 -376.72153 2.9866243e-09 -1.9370804e-09 -1.5707343e-09 1.2467687e-08 -376.72153 0 Loop time of 0.889436 on 1 procs for 750 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 = -376.721502204 -376.721531987 -376.721531987 Force two-norm initial, final = 0.0465919 3.68011e-11 Force max component initial, final = 0.0378062 1.61832e-11 Final line search alpha, max atom move = 1 1.61832e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80714 | 0.80714 | 0.80714 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016866 | 0.016866 | 0.016866 | 0.0 | 1.90 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.11 Other | | 0.06434 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39106 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39106 -376.72152 -376.72152 13.843554 14.420243 -0.69765194 27.808071 -376.72152 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2677 ave 2677 max 2677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 39106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39106 -376.72152 -376.72152 13.843554 14.420243 -0.69765194 27.808071 -376.72152 0 39200 -376.72155 -376.72155 0.37466615 0.69124158 -0.10207438 0.53483125 -376.72155 0 39300 -376.72155 -376.72155 0.7448032 0.80588323 0.47124059 0.95728579 -376.72155 0 39400 -376.72155 -376.72155 0.28467109 0.41370723 0.21438937 0.22591667 -376.72155 0 39500 -376.72155 -376.72155 0.00051458632 0.00164877 0.0054614644 -0.0055664754 -376.72155 0 39600 -376.72155 -376.72155 4.9441271e-06 -0.00080798426 0.00061389309 0.00020892355 -376.72155 0 39676 -376.72155 -376.72155 -2.8553409e-06 -1.8233161e-06 -4.7681205e-06 -1.9745862e-06 -376.72155 0 Loop time of 0.721191 on 1 procs for 570 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 = -376.721517492 -376.72154681 -376.72154681 Force two-norm initial, final = 0.0449819 7.63768e-09 Force max component initial, final = 0.0360968 6.18971e-09 Final line search alpha, max atom move = 1 6.18971e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66082 | 0.66082 | 0.66082 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013011 | 0.013011 | 0.013011 | 0.0 | 1.80 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.10 Other | | 0.04653 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2677 ave 2677 max 2677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39676 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39676 -376.72153 -376.72153 -6.881923 -7.3212118 0.43246222 -13.757019 -376.72153 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 104.9% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 39676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39676 -376.72153 -376.72153 -6.881923 -7.3212118 0.43246222 -13.757019 -376.72153 0 39700 -376.72153 -376.72153 -0.69911976 -1.7495411 -0.97847667 0.63065849 -376.72153 0 39800 -376.72153 -376.72153 -0.2139084 -0.04003584 -0.26620138 -0.33548798 -376.72153 0 39900 -376.72153 -376.72153 -0.0484634 0.014270122 -0.087519005 -0.072141316 -376.72153 0 40000 -376.72153 -376.72153 -0.026344716 0.010285297 -0.05206485 -0.037254596 -376.72153 0 40100 -376.72153 -376.72153 -0.0049708828 -0.0063694683 -0.0047101929 -0.0038329871 -376.72153 0 40200 -376.72153 -376.72153 -3.3157645e-05 -3.664332e-05 3.3924732e-05 -9.6754346e-05 -376.72153 0 40300 -376.72153 -376.72153 -2.1291692e-08 -1.1084761e-07 1.4360221e-07 -9.6629677e-08 -376.72153 0 40384 -376.72153 -376.72153 2.3271731e-09 1.0626078e-09 -1.4015723e-10 6.0590688e-09 -376.72153 0 Loop time of 0.929445 on 1 procs for 708 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 = -376.721527223 -376.721534551 -376.721534551 Force two-norm initial, final = 0.0223913 9.24087e-12 Force max component initial, final = 0.0178583 7.86544e-12 Final line search alpha, max atom move = 1 7.86544e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8467 | 0.8467 | 0.8467 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015936 | 0.015936 | 0.015936 | 0.0 | 1.71 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.10 Other | | 0.06573 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 40384 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40384 -376.72152 -376.72152 -6.8799825 -7.1818413 0.37474067 -13.832847 -376.72152 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 40384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40384 -376.72152 -376.72152 -6.8799825 -7.1818413 0.37474067 -13.832847 -376.72152 0 40400 -376.72153 -376.72153 -0.23796301 -5.5465614 -0.88062694 5.7132993 -376.72153 0 40500 -376.72153 -376.72153 0.13701124 0.14301173 0.14210648 0.12591549 -376.72153 0 40600 -376.72153 -376.72153 0.084447309 0.073604024 0.090592353 0.08914555 -376.72153 0 40700 -376.72153 -376.72153 0.17656585 0.15467547 0.17432148 0.20070062 -376.72153 0 40800 -376.72153 -376.72153 -0.00242956 -0.0061180652 -0.00050287842 -0.00066773625 -376.72153 0 40831 -376.72153 -376.72153 -0.00049306935 -0.00037839335 0.00014229363 -0.0012431083 -376.72153 0 Loop time of 0.544001 on 1 procs for 447 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 = -376.721524696 -376.721531987 -376.721531987 Force two-norm initial, final = 0.022387 3.59231e-06 Force max component initial, final = 0.0179564 1.61368e-06 Final line search alpha, max atom move = 1 1.61368e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49505 | 0.49505 | 0.49505 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099406 | 0.0099406 | 0.0099406 | 0.0 | 1.83 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0021684 | 0.0021684 | 0.0021684 | 0.0 | 0.40 Other | | 0.03675 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 40831 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40831 -376.72153 -376.72153 -6.9890229 -7.1910737 0.29526194 -14.071257 -376.72153 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 40831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40831 -376.72153 -376.72153 -6.9890229 -7.1910737 0.29526194 -14.071257 -376.72153 0 40900 -376.72154 -376.72154 -0.13039186 0.82860422 -1.0871032 -0.13267656 -376.72154 0 41000 -376.72154 -376.72154 0.03119299 0.07073543 -0.012935492 0.035779033 -376.72154 0 41100 -376.72154 -376.72154 0.00045514961 0.029738658 0.0075876144 -0.035960824 -376.72154 0 41153 -376.72154 -376.72154 0.00099433676 0.0034246651 -0.0016271439 0.0011854891 -376.72154 0 Loop time of 0.385311 on 1 procs for 322 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 = -376.72153166 -376.721539023 -376.721539023 Force two-norm initial, final = 0.0226437 6.35317e-06 Force max component initial, final = 0.0182655 4.44539e-06 Final line search alpha, max atom move = 1 4.44539e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35049 | 0.35049 | 0.35049 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070615 | 0.0070615 | 0.0070615 | 0.0 | 1.83 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.10 Other | | 0.0273 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41153 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41153 -376.72153 -376.72153 3.7357982 3.8782059 -0.082124649 7.4113134 -376.72153 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 41153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41153 -376.72153 -376.72153 3.7357982 3.8782059 -0.082124649 7.4113134 -376.72153 0 41200 -376.72153 -376.72153 -0.036407122 -0.022170485 -0.58019106 0.49314018 -376.72153 0 41300 -376.72153 -376.72153 0.00089396094 0.00037247854 0.0009701177 0.0013392866 -376.72153 0 41400 -376.72153 -376.72153 -3.183311e-06 -6.8707335e-06 1.280523e-06 -3.9597227e-06 -376.72153 0 41498 -376.72153 -376.72153 -1.8160743e-07 -5.5719741e-07 5.8947872e-07 -5.7710359e-07 -376.72153 0 Loop time of 0.417618 on 1 procs for 345 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 = -376.72153238 -376.721534272 -376.721534272 Force two-norm initial, final = 0.011891 2.26061e-09 Force max component initial, final = 0.00962021 7.6518e-10 Final line search alpha, max atom move = 1 7.6518e-10 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37851 | 0.37851 | 0.37851 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090675 | 0.0090675 | 0.0090675 | 0.0 | 2.17 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.10 Other | | 0.02955 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41498 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41498 -376.72153 -376.72153 3.4511692 3.5298385 -0.15069952 6.9743685 -376.72153 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 41498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41498 -376.72153 -376.72153 3.4511692 3.5298385 -0.15069952 6.9743685 -376.72153 0 41500 -376.72153 -376.72153 -0.41077932 -0.86917671 2.0941 -2.4572612 -376.72153 0 41600 -376.72153 -376.72153 0.11207403 0.025748577 0.50744177 -0.19696825 -376.72153 0 41668 -376.72153 -376.72153 0.045119289 0.034249015 0.051863172 0.049245678 -376.72153 0 Loop time of 0.202808 on 1 procs for 170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.721530169 -376.721531986 -376.721531986 Force two-norm initial, final = 0.011222 0.000126877 Force max component initial, final = 0.00905313 6.73223e-05 Final line search alpha, max atom move = 1 6.73223e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1846 | 0.1846 | 0.1846 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037806 | 0.0037806 | 0.0037806 | 0.0 | 1.86 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.10 Other | | 0.01417 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41668 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41668 -376.72153 -376.72153 3.4965231 3.5985692 -0.11344185 7.0044419 -376.72153 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 41668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41668 -376.72153 -376.72153 3.4965231 3.5985692 -0.11344185 7.0044419 -376.72153 0 41700 -376.72153 -376.72153 0.11239447 -0.51087917 -0.087560246 0.93562284 -376.72153 0 41800 -376.72153 -376.72153 -0.014841126 -0.046613799 0.0023306108 -0.00024019106 -376.72153 0 41900 -376.72153 -376.72153 0.0047463222 0.0037535916 0.0087050759 0.0017802992 -376.72153 0 42000 -376.72153 -376.72153 0.00011412471 0.00045907548 -0.00027088 0.00015417866 -376.72153 0 42100 -376.72153 -376.72153 -1.6591682e-08 1.9806902e-09 -5.1826211e-08 7.0474906e-11 -376.72153 0 42156 -376.72153 -376.72153 1.1541478e-08 6.9045309e-09 -2.8485889e-09 3.0568491e-08 -376.72153 0 Loop time of 0.575464 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -376.72153024 -376.721532071 -376.721532071 Force two-norm initial, final = 0.0112856 4.235e-11 Force max component initial, final = 0.00909226 3.968e-11 Final line search alpha, max atom move = 1 3.968e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5183 | 0.5183 | 0.5183 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010883 | 0.010883 | 0.010883 | 0.0 | 1.89 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.11 Other | | 0.04556 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 42156 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42156 -376.72153 -376.72153 -1.7228544 -1.7887591 0.088150834 -3.4679548 -376.72153 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 42156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42156 -376.72153 -376.72153 -1.7228544 -1.7887591 0.088150834 -3.4679548 -376.72153 0 42200 -376.72153 -376.72153 0.19077477 0.14213101 -0.025569315 0.45576261 -376.72153 0 42300 -376.72153 -376.72153 0.088081639 0.12808633 0.14740573 -0.011247136 -376.72153 0 42400 -376.72153 -376.72153 0.032253788 0.022950289 0.035612944 0.03819813 -376.72153 0 42452 -376.72153 -376.72153 0.015459918 0.022159886 0.010373293 0.013846574 -376.72153 0 Loop time of 0.356882 on 1 procs for 296 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 = -376.721531275 -376.721531731 -376.721531731 Force two-norm initial, final = 0.00560383 3.90315e-05 Force max component initial, final = 0.0045017 2.87653e-05 Final line search alpha, max atom move = 1 2.87653e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32571 | 0.32571 | 0.32571 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067446 | 0.0067446 | 0.0067446 | 0.0 | 1.89 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.10 Other | | 0.024 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 42452 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42452 -376.72153 -376.72153 -1.7073148 -1.7579647 0.094889987 -3.4588697 -376.72153 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 42452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42452 -376.72153 -376.72153 -1.7073148 -1.7579647 0.094889987 -3.4588697 -376.72153 0 42500 -376.72153 -376.72153 0.10079981 0.032382499 0.12332584 0.14669108 -376.72153 0 42600 -376.72153 -376.72153 0.28476286 0.1741679 0.31089014 0.36923053 -376.72153 0 42700 -376.72153 -376.72153 0.028109731 0.05541639 0.051755505 -0.022842701 -376.72153 0 42754 -376.72153 -376.72153 0.027921675 0.020368383 0.027085707 0.036310936 -376.72153 0 Loop time of 0.355704 on 1 procs for 302 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 = -376.721531533 -376.721531986 -376.721531986 Force two-norm initial, final = 0.00557753 8.27085e-05 Force max component initial, final = 0.00448988 4.71344e-05 Final line search alpha, max atom move = 1 4.71344e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32419 | 0.32419 | 0.32419 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068073 | 0.0068073 | 0.0068073 | 0.0 | 1.91 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.11 Other | | 0.02424 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 42754 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42754 -376.72153 -376.72153 0.89003051 0.90876076 -0.013779521 1.7751103 -376.72153 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 42754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42754 -376.72153 -376.72153 0.89003051 0.90876076 -0.013779521 1.7751103 -376.72153 0 42800 -376.72153 -376.72153 0.040907197 0.0027053819 0.065117507 0.054898703 -376.72153 0 42900 -376.72153 -376.72153 0.00088638088 -0.0005514496 0.0011348145 0.0020757778 -376.72153 0 42917 -376.72153 -376.72153 -0.00029270966 -0.00054567539 -0.00052908549 0.00019663189 -376.72153 0 Loop time of 0.202908 on 1 procs for 163 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 = -376.721531666 -376.721531785 -376.721531785 Force two-norm initial, final = 0.00285291 1.02329e-06 Force max component initial, final = 0.00230422 7.08327e-07 Final line search alpha, max atom move = 1 7.08327e-07 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18502 | 0.18502 | 0.18502 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039506 | 0.0039506 | 0.0039506 | 0.0 | 1.95 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.17 Other | | 0.01355 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 42917 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42917 -376.72153 -376.72153 0.86183219 0.89001176 -0.042312602 1.7377974 -376.72153 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 42917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42917 -376.72153 -376.72153 0.86183219 0.89001176 -0.042312602 1.7377974 -376.72153 0 43000 -376.72153 -376.72153 0.0027767974 0.025769265 -0.020611359 0.0031724861 -376.72153 0 43100 -376.72153 -376.72153 -7.3005539e-07 7.147931e-06 5.3263614e-06 -1.4664459e-05 -376.72153 0 43108 -376.72153 -376.72153 1.1664495e-05 -5.551631e-05 0.00013782945 -4.7319655e-05 -376.72153 0 Loop time of 0.231259 on 1 procs for 191 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 = -376.721531617 -376.721531731 -376.721531731 Force two-norm initial, final = 0.00280362 2.03687e-07 Force max component initial, final = 0.00225579 1.78914e-07 Final line search alpha, max atom move = 1 1.78914e-07 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21166 | 0.21166 | 0.21166 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041211 | 0.0041211 | 0.0041211 | 0.0 | 1.78 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.12 Other | | 0.01516 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 43108 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43108 -376.72153 -376.72153 0.86215662 0.89265665 -0.042552833 1.736366 -376.72153 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 43108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43108 -376.72153 -376.72153 0.86215662 0.89265665 -0.042552833 1.736366 -376.72153 0 43200 -376.72153 -376.72153 0.014341322 0.012585884 0.012500651 0.01793743 -376.72153 0 43300 -376.72153 -376.72153 3.998448e-05 -2.2303483e-05 -2.7164213e-05 0.00016942114 -376.72153 0 43400 -376.72153 -376.72153 4.8072414e-09 7.3573844e-08 -4.6842927e-08 -1.2309193e-08 -376.72153 0 43459 -376.72153 -376.72153 6.3334372e-09 7.6850829e-09 7.4062562e-09 3.9089726e-09 -376.72153 0 Loop time of 0.415751 on 1 procs for 351 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 = -376.721531712 -376.721531826 -376.721531826 Force two-norm initial, final = 0.00280361 1.65059e-11 Force max component initial, final = 0.00225394 9.97585e-12 Final line search alpha, max atom move = 1 9.97585e-12 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37772 | 0.37772 | 0.37772 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087605 | 0.0087605 | 0.0087605 | 0.0 | 2.11 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.11 Other | | 0.02873 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 43459 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43459 -376.72153 -376.72153 -0.43089293 -0.44677263 0.021691558 -0.86759772 -376.72153 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 83.9% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 43459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43459 -376.72153 -376.72153 -0.43089293 -0.44677263 0.021691558 -0.86759772 -376.72153 0 43500 -376.72153 -376.72153 -0.086788736 0.010891287 -0.16008113 -0.11117636 -376.72153 0 43600 -376.72153 -376.72153 -1.9676305e-05 -0.00012925175 2.1661126e-05 4.8561707e-05 -376.72153 0 43700 -376.72153 -376.72153 -3.6103457e-07 -6.3510249e-07 3.4636866e-07 -7.9436989e-07 -376.72153 0 43800 -376.72153 -376.72153 -3.3224988e-09 -2.1335687e-09 -3.8695279e-09 -3.9643999e-09 -376.72153 0 43809 -376.72153 -376.72153 2.1591538e-08 2.2744293e-08 1.9641108e-08 2.2389212e-08 -376.72153 0 Loop time of 0.405575 on 1 procs for 350 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 = -376.721531732 -376.72153176 -376.72153176 Force two-norm initial, final = 0.0014014 4.97311e-11 Force max component initial, final = 0.00112621 2.95239e-11 Final line search alpha, max atom move = 1 2.95239e-11 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36454 | 0.36454 | 0.36454 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076783 | 0.0076783 | 0.0076783 | 0.0 | 1.89 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.12 Other | | 0.03281 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 43809 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43809 -376.72153 -376.72153 -0.43088769 -0.44623338 0.021464829 -0.86789453 -376.72153 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 43809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43809 -376.72153 -376.72153 -0.43088769 -0.44623338 0.021464829 -0.86789453 -376.72153 0 43900 -376.72153 -376.72153 -0.00023203896 -4.9916656e-06 0.00012957249 -0.00082069772 -376.72153 0 44000 -376.72153 -376.72153 -0.00020404118 -0.00012227006 -0.00024365739 -0.0002461961 -376.72153 0 44054 -376.72153 -376.72153 -4.794402e-06 -2.1238974e-05 -1.6389335e-06 8.4947021e-06 -376.72153 0 Loop time of 0.302802 on 1 procs for 245 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 = -376.721531703 -376.721531731 -376.721531731 Force two-norm initial, final = 0.0014014 3.00834e-08 Force max component initial, final = 0.0011266 2.75698e-08 Final line search alpha, max atom move = 1 2.75698e-08 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27671 | 0.27671 | 0.27671 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055788 | 0.0055788 | 0.0055788 | 0.0 | 1.84 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.14 Other | | 0.02007 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 44054 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.397 | 3.397 | 3.397 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44054 -376.72153 -376.72153 -0.43088742 -0.44571573 0.021236366 -0.86818291 -376.72153 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 209.7% 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: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 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 : 44054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44054 -376.72153 -376.72153 -0.43088742 -0.44571573 0.021236366 -0.86818291 -376.72153 0 44100 -376.72153 -376.72153 0.0065418974 0.033032378 -0.0041182861 -0.0092883998 -376.72153 0 44200 -376.72153 -376.72153 2.9641917e-06 -1.1477234e-05 7.4736287e-06 1.289618e-05 -376.72153 0 44300 -376.72153 -376.72153 2.1748429e-08 -8.1849049e-07 1.6171059e-08 8.6756471e-07 -376.72153 0 44400 -376.72153 -376.72153 3.0383769e-10 3.2581491e-10 -4.9657762e-10 1.0822758e-09 -376.72153 0 44404 -376.72153 -376.72153 -3.5072986e-09 -2.5730403e-09 -4.6938174e-09 -3.255038e-09 -376.72153 0 Loop time of 0.411027 on 1 procs for 350 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 = -376.721531711 -376.721531739 -376.721531739 Force two-norm initial, final = 0.0014014 8.63656e-12 Force max component initial, final = 0.00112697 6.09293e-12 Final line search alpha, max atom move = 1 6.09293e-12 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37376 | 0.37376 | 0.37376 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007858 | 0.007858 | 0.007858 | 0.0 | 1.91 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.13 Other | | 0.02879 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17616 Ave neighs/atom = 151.862 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:55 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 ***********************************************************