LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (269.93716 408.07122 80.609181) with tilt (0 -0.40192676 0) 2 by 2 by 1 MPI processor grid reading atoms ... 647280 atoms reading velocities ... 647280 velocities read_data CPU = 2.351 seconds Changing box ... triclinic box = (0 0 0) to (269.93716 408.07122 80.609181) with tilt (0 -0.40192676 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_306597220004_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 62 93 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 164.7 | 164.9 | 165.1 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 647280 0 96.283426 -3721424.7 0 -3721424.7 8879390.4 405.21136 202.56552 -318.92661 121.58732 3.6613691 8.7960046 1 647280 0 98.909773 -3721434.4 0 -3721434.4 8879390.4 400.38888 198.63464 -302.2942 119.9029 3.6185595 8.8279732 2 647280 0 100.84021 -3721441.8 0 -3721441.8 8879390.4 396.55042 193.22805 -287.25784 122.6585 4.5802686 9.1842947 3 647280 0 100.61683 -3721445.8 0 -3721445.8 8879390.4 390.08439 184.4829 -272.71681 126.90101 5.8267891 9.7332291 4 647280 0 98.327552 -3721450.7 0 -3721450.7 8879390.4 379.87271 167.65772 -252.54777 141.64463 7.4518099 9.4957376 5 647280 0 94.109116 -3721453.2 0 -3721453.2 8879390.4 376.65286 162.38332 -256.70883 146.35847 7.677681 9.331599 6 647280 0 91.826031 -3721454.8 0 -3721454.8 8879390.4 373.18076 158.37259 -256.07525 148.2524 7.8363787 9.2001328 7 647280 0 89.625711 -3721455.6 0 -3721455.6 8879390.4 371.27069 156.12545 -258.51901 149.55424 7.838387 9.2162039 8 647280 0 85.58694 -3721456.5 0 -3721456.5 8879390.4 368.68479 152.55361 -264.47758 153.08286 8.1404854 9.6669363 9 647280 0 84.36934 -3721457 0 -3721457 8879390.4 366.18718 150.19689 -263.27605 154.64365 8.2958734 10.109174 10 647280 0 82.49626 -3721457.7 0 -3721457.7 8879390.4 362.80746 146.58029 -261.89897 158.20256 8.8059686 10.9654 11 647280 0 78.352121 -3721458.6 0 -3721458.6 8879390.4 356.30268 139.73038 -260.97669 166.25831 9.8392289 12.710651 12 647280 0 76.547005 -3721459 0 -3721459 8879390.4 352.37163 136.3277 -259.05832 170.12655 10.418452 13.443002 13 647280 0 76.316481 -3721459.5 0 -3721459.5 8879390.4 351.48912 136.81188 -259.35155 170.1301 10.410395 13.303697 14 647280 0 76.073477 -3721459.8 0 -3721459.8 8879390.4 350.86367 137.73579 -260.37903 170.38399 10.407485 13.272747 15 647280 0 76.264225 -3721460.1 0 -3721460.1 8879390.4 350.06553 139.13715 -260.41001 170.49673 10.553161 13.334669 16 647280 0 77.313282 -3721460.3 0 -3721460.3 8879390.4 348.376 141.89909 -258.33524 170.50038 10.83364 13.732323 17 647280 0 79.068383 -3721460.7 0 -3721460.7 8879390.4 344.42977 148.10618 -255.3308 171.45417 11.637813 14.946678 18 647280 0 78.390983 -3721461.1 0 -3721461.1 8879390.4 342.10932 149.66023 -256.59661 172.75131 11.950452 15.389246 19 647280 0 76.257229 -3721462 0 -3721462 8879390.4 335.57211 151.75913 -258.55955 176.36304 12.329638 16.176675 20 647280 0 73.004603 -3721463.5 0 -3721463.5 8879390.4 324.35762 153.34862 -258.69243 182.65623 12.728767 17.587223 21 647280 0 67.714677 -3721465.1 0 -3721465.1 8879390.4 308.58736 151.57965 -257.02298 197.4651 13.145789 20.317612 22 647280 0 66.548067 -3721465.5 0 -3721465.5 8879390.4 305.84832 149.93844 -256.14256 201.21446 13.246584 20.603164 23 647280 0 65.432082 -3721467 0 -3721467 8879390.4 302.15145 150.10217 -255.95737 203.42388 13.237484 20.749503 24 647280 0 64.652928 -3721468.2 0 -3721468.2 8879390.4 297.78228 150.41535 -254.23885 206.79295 13.124459 20.524299 25 647280 0 64.388216 -3721468.7 0 -3721468.7 8879390.4 295.63336 150.52943 -252.99814 208.36471 13.081027 20.439949 26 647280 0 63.888576 -3721469.2 0 -3721469.2 8879390.4 292.24597 150.70911 -251.28936 211.19046 13.047749 20.117529 27 647280 0 63.058686 -3721469.7 0 -3721469.7 8879390.4 288.50652 150.57407 -249.90453 215.15793 12.889448 19.687768 28 647280 0 62.229915 -3721470.3 0 -3721470.3 8879390.4 286.01401 149.94608 -249.27034 217.88313 12.921718 19.685275 29 647280 0 61.866024 -3721470.6 0 -3721470.6 8879390.4 284.28679 149.61764 -248.30635 219.65601 12.971101 19.66914 30 647280 0 60.926511 -3721470.9 0 -3721470.9 8879390.4 280.66543 149.09556 -246.98145 223.99568 13.100741 19.490535 31 647280 0 59.626633 -3721471.3 0 -3721471.3 8879390.4 274.93698 148.10662 -244.1637 230.7634 13.344922 19.357048 32 647280 0 58.313515 -3721471.9 0 -3721471.9 8879390.4 269.2993 147.08381 -241.44257 237.76789 13.653231 19.453905 33 647280 0 56.791193 -3721472.4 0 -3721472.4 8879390.4 264.09953 145.72339 -239.44934 245.38741 13.901858 19.389814 34 647280 0 56.255098 -3721472.6 0 -3721472.6 8879390.4 261.84213 145.19172 -238.26856 248.23199 13.966543 19.439189 35 647280 0 56.078048 -3721472.8 0 -3721472.8 8879390.4 260.35079 145.16042 -237.27706 249.73146 13.926901 19.491746 36 647280 0 55.56325 -3721472.9 0 -3721472.9 8879390.4 257.88441 145.51737 -236.71203 252.44979 13.71795 19.476875 37 647280 0 54.814618 -3721473.1 0 -3721473.1 8879390.4 252.70832 146.30651 -234.57098 257.72781 13.355147 19.513645 38 647280 0 53.966458 -3721473.4 0 -3721473.4 8879390.4 247.20428 146.8363 -232.14121 263.7346 12.953742 19.587215 39 647280 0 53.151432 -3721473.7 0 -3721473.7 8879390.4 244.1287 146.67513 -231.34954 267.7084 12.70326 19.532618 40 647280 0 52.936161 -3721473.8 0 -3721473.8 8879390.4 244.07701 146.26623 -231.53476 267.89319 12.717329 19.501026 41 647280 0 52.747153 -3721473.9 0 -3721473.9 8879390.4 244.07142 145.7401 -231.57007 268.14061 12.734552 19.449167 42 647280 0 52.643516 -3721473.9 0 -3721473.9 8879390.4 244.02718 145.3884 -231.48503 268.3166 12.734589 19.42148 43 647280 0 52.522012 -3721474 0 -3721474 8879390.4 243.94884 145.0279 -231.4107 268.57711 12.71723 19.377552 44 647280 0 52.191099 -3721474 0 -3721474 8879390.4 243.67173 144.13076 -231.22919 269.41813 12.644263 19.30969 45 647280 0 51.763532 -3721474.1 0 -3721474.1 8879390.4 243.29052 143.01423 -231.01416 270.58731 12.537382 19.233717 46 647280 0 51.567303 -3721474.2 0 -3721474.2 8879390.4 242.68008 142.67681 -230.65498 271.42988 12.42104 19.199318 47 647280 0 51.139196 -3721474.3 0 -3721474.3 8879390.4 240.88124 142.22969 -229.69333 273.64402 12.054289 19.125642 48 647280 0 50.445713 -3721474.5 0 -3721474.5 8879390.4 238.6155 141.68962 -228.96799 276.54826 11.516785 18.976117 49 647280 0 50.188893 -3721474.6 0 -3721474.6 8879390.4 237.93282 141.59067 -228.95681 277.23427 11.319545 18.877827 50 647280 0 50.141649 -3721474.7 0 -3721474.7 8879390.4 237.62815 141.61049 -228.8137 277.41671 11.223006 18.833556 51 647280 0 50.023335 -3721474.7 0 -3721474.7 8879390.4 237.32859 141.60092 -228.8595 277.65044 11.100055 18.758809 52 647280 0 49.931085 -3721474.7 0 -3721474.7 8879390.4 237.14433 141.55709 -228.90816 277.80568 11.04924 18.747712 53 647280 0 49.798908 -3721474.8 0 -3721474.8 8879390.4 236.76753 141.49377 -228.86458 278.15587 10.957801 18.775401 54 647280 0 49.606569 -3721474.8 0 -3721474.8 8879390.4 236.21685 141.41359 -228.81073 278.70011 10.809913 18.779561 55 647280 0 49.500717 -3721474.9 0 -3721474.9 8879390.4 235.83734 141.36509 -228.70028 279.01074 10.706847 18.755724 56 647280 0 49.426144 -3721474.9 0 -3721474.9 8879390.4 235.47706 141.3256 -228.52423 279.35086 10.609977 18.744182 57 647280 0 49.36711 -3721474.9 0 -3721474.9 8879390.4 235.34275 141.26155 -228.50297 279.58773 10.575945 18.734406 58 647280 0 49.224632 -3721475 0 -3721475 8879390.4 234.95083 141.0282 -228.30514 280.21955 10.496077 18.726163 59 647280 0 48.971679 -3721475.1 0 -3721475.1 8879390.4 234.09638 140.45568 -227.63702 281.63273 10.328025 18.671048 60 647280 0 48.436034 -3721475.2 0 -3721475.2 8879390.4 232.66405 139.24838 -226.60432 284.25844 9.9838923 18.517135 61 647280 0 47.831778 -3721475.3 0 -3721475.3 8879390.4 231.16163 137.97529 -225.64159 286.7885 9.6098806 18.346966 62 647280 0 47.270736 -3721475.5 0 -3721475.5 8879390.4 230.19562 137.3557 -225.7391 287.60814 9.3303959 18.210793 63 647280 0 46.75435 -3721475.7 0 -3721475.7 8879390.4 229.49718 136.73028 -225.96441 288.32438 9.0703452 18.051399 64 647280 0 46.713808 -3721475.8 0 -3721475.8 8879390.4 229.36746 136.68987 -225.91591 288.2955 9.0633758 18.077254 65 647280 0 46.744353 -3721475.8 0 -3721475.8 8879390.4 229.25978 136.79052 -225.81724 288.17675 9.0589637 18.12238 66 647280 0 46.70035 -3721475.8 0 -3721475.8 8879390.4 229.08831 136.96826 -225.95552 288.14084 9.0134238 18.179706 67 647280 0 46.660593 -3721475.8 0 -3721475.8 8879390.4 228.83281 137.21906 -226.07009 288.03524 8.9308672 18.24782 68 647280 0 46.659172 -3721475.9 0 -3721475.9 8879390.4 228.7532 137.30353 -226.07922 287.97208 8.8758859 18.242522 69 647280 0 46.647727 -3721475.9 0 -3721475.9 8879390.4 228.72142 137.32871 -226.10696 287.95271 8.8204761 18.224231 70 647280 0 46.610166 -3721475.9 0 -3721475.9 8879390.4 228.61202 137.33145 -226.11297 287.86906 8.63463 18.158872 71 647280 0 46.505761 -3721475.9 0 -3721475.9 8879390.4 228.38756 137.30491 -226.17519 287.67653 8.166756 17.97936 72 647280 0 46.406032 -3721476 0 -3721476 8879390.4 228.23534 137.22792 -226.24517 287.63353 7.9771298 17.92349 73 647280 0 46.293909 -3721476.1 0 -3721476.1 8879390.4 228.02365 137.11556 -226.25748 287.70811 7.9736867 17.998914 74 647280 0 46.230544 -3721476.1 0 -3721476.1 8879390.4 227.9419 137.0193 -226.26957 287.80157 8.0148092 18.06015 75 647280 0 46.157316 -3721476.1 0 -3721476.1 8879390.4 227.91267 136.86251 -226.30323 287.94081 8.0777393 18.109456 76 647280 0 46.098704 -3721476.2 0 -3721476.2 8879390.4 227.91889 136.64805 -226.27083 288.07611 8.1434092 18.147248 77 647280 0 46.076715 -3721476.2 0 -3721476.2 8879390.4 227.97882 136.3841 -226.13277 288.16735 8.176879 18.129938 78 647280 0 46.005455 -3721476.2 0 -3721476.2 8879390.4 228.13263 135.8571 -225.97337 288.38685 8.2334799 18.071902 79 647280 0 45.967978 -3721476.2 0 -3721476.2 8879390.4 228.12199 135.77889 -225.99695 288.44623 8.2387034 18.061434 80 647280 0 45.924328 -3721476.2 0 -3721476.2 8879390.4 227.98196 135.80701 -226.01599 288.51164 8.2247017 18.063892 81 647280 0 45.90149 -3721476.2 0 -3721476.2 8879390.4 227.92104 135.8208 -226.03737 288.55645 8.2118998 18.055784 82 647280 0 45.908714 -3721476.2 0 -3721476.2 8879390.4 227.91602 135.81968 -226.00955 288.55956 8.1958076 18.041191 83 647280 0 45.908192 -3721476.3 0 -3721476.3 8879390.4 227.87897 135.82023 -225.97463 288.56269 8.174007 18.034303 84 647280 0 45.828979 -3721476.3 0 -3721476.3 8879390.4 227.73965 135.77267 -226.02538 288.70642 8.0953929 18.012 85 647280 0 45.704569 -3721476.3 0 -3721476.3 8879390.4 227.38412 135.70196 -225.97237 288.96019 7.9374894 17.988172 86 647280 0 45.599084 -3721476.4 0 -3721476.4 8879390.4 226.89771 135.62048 -225.72094 289.16397 7.7942837 18.000216 87 647280 0 45.460109 -3721476.5 0 -3721476.5 8879390.4 226.5768 135.46909 -225.66556 289.44993 7.7043496 17.999761 88 647280 0 45.13427 -3721476.6 0 -3721476.6 8879390.4 226.04651 135.05196 -225.69566 290.06252 7.5704033 18.002217 89 647280 0 44.692302 -3721476.7 0 -3721476.7 8879390.4 225.30681 134.3683 -225.5982 290.8327 7.3536615 17.987803 90 647280 0 44.143382 -3721476.9 0 -3721476.9 8879390.4 224.52263 133.09796 -225.19044 291.79155 6.9772996 17.823779 91 647280 0 43.446014 -3721477.2 0 -3721477.2 8879390.4 223.64565 131.41947 -224.72707 292.96085 6.5415399 17.628634 92 647280 0 42.800752 -3721477.4 0 -3721477.4 8879390.4 222.86946 129.93349 -224.4007 294.03136 6.1454503 17.49335 93 647280 0 42.503388 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294.89177 5.5512339 17.373315 102 647280 0 41.97765 -3721477.9 0 -3721477.9 8879390.4 221.29823 129.1083 -224.47358 294.71826 5.4898843 17.354304 103 647280 0 41.926429 -3721477.9 0 -3721477.9 8879390.4 221.28833 129.11286 -224.6219 294.46073 5.3846475 17.340318 104 647280 0 41.836338 -3721477.9 0 -3721477.9 8879390.4 221.28684 128.96773 -224.74555 294.38381 5.3368436 17.351324 105 647280 0 41.722659 -3721477.9 0 -3721477.9 8879390.4 221.31451 128.72215 -224.86868 294.27789 5.2764519 17.353586 106 647280 0 41.68633 -3721478 0 -3721478 8879390.4 221.33962 128.55802 -224.83865 294.17607 5.2423928 17.335133 107 647280 0 41.665505 -3721478 0 -3721478 8879390.4 221.35379 128.4557 -224.81297 294.15117 5.2302744 17.32277 108 647280 0 41.645197 -3721478 0 -3721478 8879390.4 221.34043 128.42536 -224.8302 294.19565 5.2388799 17.321115 109 647280 0 41.641236 -3721478 0 -3721478 8879390.4 221.32589 128.40942 -224.8116 294.25198 5.251919 17.315152 110 647280 0 41.639442 -3721478 0 -3721478 8879390.4 221.31415 128.38074 -224.77656 294.33425 5.2709906 17.310403 111 647280 0 41.638248 -3721478.1 0 -3721478.1 8879390.4 221.26749 128.28302 -224.63576 294.53987 5.3237929 17.30681 112 647280 0 41.585604 -3721478.1 0 -3721478.1 8879390.4 221.13779 127.99341 -224.37439 295.01739 5.4372603 17.315764 113 647280 0 41.436708 -3721478.1 0 -3721478.1 8879390.4 220.87113 127.37316 -223.93416 295.97657 5.6673748 17.349615 114 647280 0 41.334709 -3721478.1 0 -3721478.1 8879390.4 220.66631 126.95818 -223.62037 296.63123 5.821316 17.374774 115 647280 0 41.331422 -3721478.1 0 -3721478.1 8879390.4 220.63241 126.98455 -223.62269 296.61131 5.8137577 17.37307 116 647280 0 41.327768 -3721478.2 0 -3721478.2 8879390.4 220.60084 127.05309 -223.67063 296.55849 5.7987978 17.371131 117 647280 0 41.310281 -3721478.2 0 -3721478.2 8879390.4 220.53353 127.17058 -223.77326 296.4233 5.7581402 17.379903 118 647280 0 41.275504 -3721478.2 0 -3721478.2 8879390.4 220.40794 127.43856 -224.01999 296.09856 5.6628075 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211.06054 107.00822 -223.02007 305.40487 4.5704007 17.069107 519 647280 0 31.677442 -3721480.7 0 -3721480.7 8879390.4 211.0518 106.99671 -223.01618 305.41957 4.5721205 17.06944 520 647280 0 31.675812 -3721480.7 0 -3721480.7 8879390.4 211.05005 106.99407 -223.01668 305.42154 4.5727021 17.069915 521 647280 0 31.672914 -3721480.7 0 -3721480.7 8879390.4 211.04784 106.99101 -223.02011 305.42131 4.5742738 17.07043 522 647280 0 31.66957 -3721480.7 0 -3721480.7 8879390.4 211.04537 106.98825 -223.02491 305.41965 4.576588 17.071448 523 647280 0 31.669982 -3721480.7 0 -3721480.7 8879390.4 211.04564 106.98878 -223.02447 305.41912 4.5764606 17.071443 524 647280 0 31.670981 -3721480.7 0 -3721480.7 8879390.4 211.04678 106.98961 -223.02345 305.41795 4.5756924 17.070959 525 647280 0 31.671348 -3721480.7 0 -3721480.7 8879390.4 211.04806 106.98966 -223.02368 305.41649 4.5747433 17.070763 526 647280 0 31.671418 -3721480.7 0 -3721480.7 8879390.4 211.05069 106.98881 -223.02525 305.41376 4.5728918 17.070164 527 647280 0 31.671735 -3721480.7 0 -3721480.7 8879390.4 211.05225 106.98862 -223.02566 305.41181 4.5719241 17.069901 528 647280 0 31.672275 -3721480.7 0 -3721480.7 8879390.4 211.05244 106.98913 -223.02474 305.41075 4.5720479 17.070048 529 647280 0 31.672296 -3721480.7 0 -3721480.7 8879390.4 211.05255 106.98902 -223.02468 305.4096 4.572249 17.070049 530 647280 0 31.671071 -3721480.7 0 -3721480.7 8879390.4 211.05238 106.98773 -223.0269 305.40907 4.5723622 17.07013 531 647280 0 31.670184 -3721480.7 0 -3721480.7 8879390.4 211.05237 106.987 -223.02883 305.40823 4.5723415 17.070343 532 647280 0 31.669681 -3721480.7 0 -3721480.7 8879390.4 211.05272 106.98632 -223.03 305.40681 4.5721424 17.070228 533 647280 0 31.670073 -3721480.7 0 -3721480.7 8879390.4 211.05408 106.98517 -223.02904 305.40414 4.5714147 17.069843 534 647280 0 31.669717 -3721480.7 0 -3721480.7 8879390.4 211.0554 106.98341 -223.02966 305.4015 4.5705278 17.069719 535 647280 0 31.66843 -3721480.7 0 -3721480.7 8879390.4 211.05588 106.98163 -223.03222 305.40067 4.5698211 17.069508 536 647280 0 31.667898 -3721480.7 0 -3721480.7 8879390.4 211.05598 106.9807 -223.03299 305.40069 4.5694594 17.069409 537 647280 0 31.667966 -3721480.7 0 -3721480.7 8879390.4 211.05622 106.97971 -223.03204 305.40033 4.5690519 17.069481 538 647280 0 31.668012 -3721480.7 0 -3721480.7 8879390.4 211.05714 106.97627 -223.02937 305.40036 4.567707 17.068867 539 647280 0 31.666626 -3721480.7 0 -3721480.7 8879390.4 211.0571 106.97234 -223.02957 305.40157 4.5666049 17.068418 540 647280 0 31.664756 -3721480.7 0 -3721480.7 8879390.4 211.0558 106.97063 -223.03217 305.40242 4.5667345 17.068809 541 647280 0 31.662732 -3721480.7 0 -3721480.7 8879390.4 211.05446 106.96884 -223.0351 305.40365 4.5672225 17.068762 542 647280 0 31.663026 -3721480.7 0 -3721480.7 8879390.4 211.05443 106.96852 -223.03387 305.40316 4.5676076 17.068822 543 647280 0 31.663043 -3721480.7 0 -3721480.7 8879390.4 211.05424 106.96837 -223.03348 305.40305 4.5676955 17.068942 544 647280 0 31.662593 -3721480.7 0 -3721480.7 8879390.4 211.05375 106.96769 -223.03365 305.40352 4.5679993 17.068984 545 647280 0 31.661529 -3721480.7 0 -3721480.7 8879390.4 211.05258 106.96626 -223.03425 305.40419 4.5685028 17.069381 546 647280 0 31.660284 -3721480.7 0 -3721480.7 8879390.4 211.05121 106.9645 -223.03487 305.40533 4.569133 17.069625 547 647280 0 31.659844 -3721480.7 0 -3721480.7 8879390.4 211.05069 106.9637 -223.03485 305.40629 4.569412 17.069416 548 647280 0 31.659761 -3721480.7 0 -3721480.7 8879390.4 211.05017 106.96292 -223.03381 305.40724 4.5693336 17.069458 549 647280 0 31.657556 -3721480.7 0 -3721480.7 8879390.4 211.04677 106.9565 -223.03059 305.41447 4.5687562 17.069193 550 647280 0 31.655556 -3721480.7 0 -3721480.7 8879390.4 211.04474 106.95185 -223.02992 305.41941 4.5685601 17.068838 551 647280 0 31.654663 -3721480.7 0 -3721480.7 8879390.4 211.04446 106.95077 -223.03124 305.41936 4.5690034 17.068959 552 647280 0 31.653834 -3721480.7 0 -3721480.7 8879390.4 211.04356 106.94955 -223.0316 305.41877 4.5696098 17.069325 553 647280 0 31.65305 -3721480.7 0 -3721480.7 8879390.4 211.04292 106.94857 -223.03234 305.41833 4.5701806 17.069574 554 647280 0 31.652706 -3721480.7 0 -3721480.7 8879390.4 211.04285 106.94836 -223.03309 305.41844 4.5702987 17.069579 555 647280 0 31.652474 -3721480.7 0 -3721480.7 8879390.4 211.04249 106.94821 -223.03328 305.41845 4.5703312 17.069606 556 647280 0 31.651792 -3721480.7 0 -3721480.7 8879390.4 211.04203 106.94764 -223.0343 305.41911 4.5703683 17.069467 557 647280 0 31.650004 -3721480.7 0 -3721480.7 8879390.4 211.04063 106.94426 -223.03488 305.42014 4.5702076 17.069601 558 647280 0 31.645227 -3721480.7 0 -3721480.7 8879390.4 211.03848 106.93376 -223.03656 305.42313 4.5696134 17.069189 559 647280 0 31.636332 -3721480.7 0 -3721480.7 8879390.4 211.03372 106.91427 -223.03899 305.42736 4.5685893 17.06947 560 647280 0 31.625949 -3721480.7 0 -3721480.7 8879390.4 211.02754 106.89103 -223.04073 305.43296 4.5672727 17.069176 561 647280 0 31.621134 -3721480.7 0 -3721480.7 8879390.4 211.0248 106.88103 -223.04243 305.43653 4.5665972 17.06868 562 647280 0 31.605916 -3721480.7 0 -3721480.7 8879390.4 211.01422 106.85038 -223.04685 305.44976 4.5645242 17.068534 563 647280 0 31.585592 -3721480.7 0 -3721480.7 8879390.4 211.00015 106.80651 -223.04989 305.47022 4.561813 17.066219 564 647280 0 31.573074 -3721480.7 0 -3721480.7 8879390.4 210.99151 106.77692 -223.04921 305.48269 4.5612074 17.065576 565 647280 0 31.567646 -3721480.7 0 -3721480.7 8879390.4 210.987 106.76587 -223.04993 305.48515 4.5624687 17.067923 566 647280 0 31.562707 -3721480.7 0 -3721480.7 8879390.4 210.98339 106.75657 -223.05184 305.48897 4.5640987 17.067625 567 647280 0 31.560889 -3721480.7 0 -3721480.7 8879390.4 210.98128 106.75385 -223.05246 305.49047 4.564868 17.068147 568 647280 0 31.559242 -3721480.7 0 -3721480.7 8879390.4 210.97841 106.75123 -223.05191 305.49365 4.5654894 17.067569 569 647280 0 31.557062 -3721480.7 0 -3721480.7 8879390.4 210.97625 106.74834 -223.0534 305.49738 4.5663698 17.067608 570 647280 0 31.556076 -3721480.7 0 -3721480.7 8879390.4 210.97433 106.7466 -223.0527 305.49949 4.5672443 17.068158 571 647280 0 31.555569 -3721480.7 0 -3721480.7 8879390.4 210.97346 106.74563 -223.05238 305.50103 4.5678285 17.068403 572 647280 0 31.555339 -3721480.7 0 -3721480.7 8879390.4 210.97266 106.74495 -223.0516 305.50217 4.56809 17.068731 573 647280 0 31.554892 -3721480.7 0 -3721480.7 8879390.4 210.97138 106.7436 -223.0503 305.50508 4.5683153 17.068584 574 647280 0 31.554753 -3721480.7 0 -3721480.7 8879390.4 210.97101 106.74321 -223.04997 305.50591 4.5683663 17.068578 575 647280 0 31.554659 -3721480.7 0 -3721480.7 8879390.4 210.97087 106.74308 -223.04997 305.50614 4.5683458 17.068728 576 647280 0 31.554658 -3721480.7 0 -3721480.7 8879390.4 210.97086 106.74308 -223.04997 305.50615 4.5683461 17.068728 577 647280 0 31.554658 -3721480.7 0 -3721480.7 8879390.4 210.97086 106.74308 -223.04997 305.50615 4.5683461 17.068728 Loop time of 1645.06 on 4 procs for 577 steps with 647280 atoms 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3721424.6521567 -3721480.72640229 -3721480.72640229 Force two-norm initial, final = 16.588686 0.0065546965 Force max component initial, final = 0.98028919 0.00031621864 Final line search alpha, max atom move = 0.00024414062 7.7201816e-08 Iterations, force evaluations = 577 2173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1622.8 | 1627.9 | 1632.3 | 8.3 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.5831 | 11.944 | 17.012 | 97.2 | 0.73 Output | 0.78514 | 0.78926 | 0.80094 | 0.8 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.422 | | | 0.27 Nlocal: 161820 ave 162120 max 161520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 82899.5 ave 83200 max 82599 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 1.61921e+07 ave 1.62496e+07 max 1.61373e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 64768560 Ave neighs/atom = 100.06266 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 577 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 164.7 | 164.9 | 165.1 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 577 647280 0 31.554658 -3721480.7 0 -3721480.7 8879390.4 210.97086 106.74308 -223.04997 305.50615 4.5683461 17.068728 578 647280 0 -25.420649 -3721480.9 0 -3721480.9 8879578.8 34.811914 -15.686899 -95.386963 299.64183 -47.992052 -64.737851 579 647280 0 -24.553012 -3721480.9 0 -3721480.9 8879575.9 16.094051 -23.810836 -65.942253 293.82709 19.257047 -13.047784 580 647280 0 16.569404 -3721480.9 0 -3721480.9 8879439.7 23.689092 9.2944593 16.724662 258.05673 -56.78517 41.873187 581 647280 0 63.449696 -3721481 0 -3721481 8879284.3 19.326283 47.303063 123.71974 182.31982 67.055567 96.155792 582 647280 0 78.055837 -3721481 0 -3721481 8879235.6 -3.4290789 57.194205 180.40239 103.4744 21.889338 7.9247126 583 647280 0 34.494231 -3721481 0 -3721481 8879379.6 -27.033875 19.262382 111.25418 94.309167 -35.262589 -16.844233 584 647280 0 -42.583341 -3721481.1 0 -3721481.1 8879634.6 -60.982452 -45.719284 -21.048287 73.29602 19.621624 13.431787 585 647280 0 -52.42098 -3721481.1 0 -3721481.1 8879667.1 -56.239132 -51.774178 -49.24963 65.437405 8.9515336 6.9803772 586 647280 0 -28.967401 -3721481.1 0 -3721481.1 8879589.5 -31.397819 -28.462053 -27.042332 63.083563 -10.637048 -5.0140337 587 647280 0 -8.364135 -3721481.1 0 -3721481.1 8879521.4 -9.3886467 -8.016163 -7.6875953 60.02858 6.2503377 2.3692998 588 647280 0 11.405771 -3721481.1 0 -3721481.1 8879456 12.790351 11.5086 9.9183623 54.058378 -9.6069922 -4.6628516 589 647280 0 31.453717 -3721481.1 0 -3721481.1 8879389.6 36.613112 31.160426 26.587614 42.257427 2.1596642 2.1482967 590 647280 0 0.86539181 -3721481.1 0 -3721481.1 8879490.7 9.1449035 0.25814364 -6.8068717 19.598954 -1.1730254 -2.3349456 591 647280 0 0.65496277 -3721481.1 0 -3721481.1 8879491.4 8.1836998 0.11779373 -6.3366052 19.40834 0.40003482 -0.67827006 592 647280 0 -1.9201198 -3721481.1 0 -3721481.1 8879499.9 -5.1926194 -1.456491 0.88875094 16.176853 -5.2216962 3.6439509 593 647280 0 -1.9201198 -3721481.1 0 -3721481.1 8879499.9 -5.1926194 -1.456491 0.88875094 16.176853 -5.2216962 3.6439509 Loop time of 64.1711 on 4 procs for 16 steps with 647280 atoms 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3721480.72640229 -3721481.07200312 -3721481.07200312 Force two-norm initial, final = 2148.5601 174.57341 Force max component initial, final = 1236.1608 146.51575 Final line search alpha, max atom move = 3.0926863e-13 4.5312726e-11 Iterations, force evaluations = 16 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.255 | 61.505 | 61.706 | 2.1 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20417 | 0.40491 | 0.65466 | 25.7 | 0.63 Output | 0.019268 | 0.019361 | 0.019624 | 0.1 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.242 | | | 3.49 Nlocal: 161820 ave 161850 max 161790 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 82902.5 ave 82970 max 82830 min Histogram: 1 0 0 0 1 0 1 0 0 1 Neighs: 1.619e+07 ave 1.62286e+07 max 1.61522e+07 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 64760100 Ave neighs/atom = 100.04959 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:28:34