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 Reading data file ... triclinic box = (0 0 0) to (124.8363 190.11383 38.804424) with tilt (0 -0.43161675 0) 1 by 2 by 1 MPI processor grid reading atoms ... 61152 atoms reading velocities ... 61152 velocities read_data CPU = 0.763 seconds Changing box ... triclinic box = (0 0 0) to (124.8363 190.11383 38.804424) with tilt (0 -0.43161675 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/MO_601539325066_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 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 31 47 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 33.69 | 33.69 | 33.69 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 61152 0 1220.1173 -352775.31 0 -352775.31 920949.59 1480.9642 977.18847 1202.1991 285.9355 1.2016629 9.1206323 1 61152 0 1207.532 -352775.89 0 -352775.89 920949.59 1471.6546 966.03027 1184.911 285.98936 1.3602639 9.2598511 2 61152 0 1196.2498 -352776.25 0 -352776.25 920949.59 1458.5324 953.5201 1176.6968 282.88559 1.4680941 9.4957313 3 61152 0 1188.9098 -352776.56 0 -352776.56 920949.59 1452.3129 943.89155 1170.5251 281.60004 1.6423989 9.8312153 4 61152 0 1189.0468 -352776.79 0 -352776.79 920949.59 1455.1732 937.48093 1174.4864 283.00822 1.8355304 10.154034 5 61152 0 1181.8024 -352777.04 0 -352777.04 920949.59 1458.5836 918.10932 1168.7142 284.5233 2.3341928 10.758096 6 61152 0 1172.9735 -352777.35 0 -352777.35 920949.59 1462.3048 897.05403 1159.5615 285.01018 2.8553656 11.271258 7 61152 0 1170.4076 -352777.59 0 -352777.59 920949.59 1462.181 891.8789 1157.1628 283.24562 2.9486159 11.423772 8 61152 0 1169.5997 -352777.69 0 -352777.69 920949.59 1464.0883 889.02336 1155.6874 282.02241 3.0418988 11.546398 9 61152 0 1169.8323 -352777.83 0 -352777.83 920949.59 1471.2121 883.11631 1155.1686 280.51158 3.2783019 11.842454 10 61152 0 1170.5507 -352778.07 0 -352778.07 920949.59 1486.5818 871.82476 1153.2457 279.21447 3.7647672 12.433462 11 61152 0 1172.0626 -352778.4 0 -352778.4 920949.59 1520.6684 843.64651 1151.873 281.79149 4.7633957 13.690881 12 61152 0 1176.111 -352778.65 0 -352778.65 920949.59 1559.4507 819.73502 1149.1474 289.14137 5.5372411 14.878075 13 61152 0 1171.6465 -352778.93 0 -352778.93 920949.59 1561.5741 812.13869 1141.2267 291.63569 5.6166641 14.961984 14 61152 0 1164.7337 -352779.22 0 -352779.22 920949.59 1559.2642 802.82394 1132.113 292.76068 5.6686963 14.829958 15 61152 0 1161.0406 -352779.38 0 -352779.38 920949.59 1560.7761 796.31789 1126.0278 294.64463 5.6542556 14.564494 16 61152 0 1159.7854 -352779.46 0 -352779.46 920949.59 1563.2877 792.2007 1123.8679 296.15645 5.6705521 14.404019 17 61152 0 1159.3146 -352779.53 0 -352779.53 920949.59 1564.588 789.82437 1123.5314 296.73746 5.7020274 14.446434 18 61152 0 1159.6947 -352779.58 0 -352779.58 920949.59 1567.1154 788.03611 1123.9327 297.17877 5.7176571 14.472048 19 61152 0 1161.1253 -352779.63 0 -352779.63 920949.59 1572.9415 784.77101 1125.6634 297.79829 5.757377 14.479564 20 61152 0 1162.9871 -352779.75 0 -352779.75 920949.59 1587.4577 776.36893 1125.1345 300.36594 5.8605101 14.493004 21 61152 0 1166.1494 -352779.92 0 -352779.92 920949.59 1618.1374 757.69475 1122.616 306.19577 6.111188 14.429794 22 61152 0 1172.8828 -352780.06 0 -352780.06 920949.59 1661.5763 736.11494 1120.9571 316.50855 6.3915659 14.253904 23 61152 0 1174.01 -352780.37 0 -352780.37 920949.59 1679.7345 723.58801 1118.7074 323.86256 6.5334526 14.098146 24 61152 0 1174.4852 -352780.49 0 -352780.49 920949.59 1687.3889 716.70883 1119.3579 327.13066 6.6092766 13.973673 25 61152 0 1173.4176 -352780.58 0 -352780.58 920949.59 1692.0628 710.43904 1117.7508 329.29278 6.6617909 13.913788 26 61152 0 1172.8904 -352780.6 0 -352780.6 920949.59 1692.2287 709.78352 1116.6589 329.38294 6.663842 13.933789 27 61152 0 1172.0912 -352780.64 0 -352780.64 920949.59 1694.7001 706.15611 1115.4175 328.84581 6.663867 13.985117 28 61152 0 1171.2867 -352780.67 0 -352780.67 920949.59 1697.8385 702.14586 1113.8758 328.59001 6.6972321 14.046653 29 61152 0 1170.899 -352780.71 0 -352780.71 920949.59 1698.9343 699.86046 1113.9023 328.77838 6.7277543 14.074576 30 61152 0 1170.6361 -352780.73 0 -352780.73 920949.59 1700.7429 697.6952 1113.4703 329.25876 6.7451042 14.104127 31 61152 0 1170.6397 -352780.74 0 -352780.74 920949.59 1702.3151 696.44973 1113.1542 329.60797 6.7665525 14.12571 32 61152 0 1171.1877 -352780.76 0 -352780.76 920949.59 1705.1414 694.77694 1113.6446 329.84705 6.7718552 14.142375 33 61152 0 1171.5354 -352780.79 0 -352780.79 920949.59 1710.8401 691.06231 1112.7038 330.66682 6.7974865 14.179958 34 61152 0 1171.7593 -352780.84 0 -352780.84 920949.59 1717.9181 685.33635 1112.0236 331.74596 6.8263709 14.199933 35 61152 0 1173.3172 -352780.97 0 -352780.97 920949.59 1747.0472 662.98532 1109.9191 337.58187 6.9905707 14.199273 36 61152 0 1176.4294 -352781.05 0 -352781.05 920949.59 1773.5533 645.70479 1110.0301 343.12246 7.1028361 14.156135 37 61152 0 1177.8938 -352781.18 0 -352781.18 920949.59 1789.9771 635.09481 1108.6093 346.87285 7.1588157 14.109391 38 61152 0 1178.46 -352781.22 0 -352781.22 920949.59 1796.3679 631.16328 1107.8489 348.42114 7.2086486 14.088385 39 61152 0 1179.3751 -352781.27 0 -352781.27 920949.59 1805.2537 624.81059 1108.0611 350.42133 7.2860096 13.998948 40 61152 0 1180.1378 -352781.31 0 -352781.31 920949.59 1812.779 619.76476 1107.8698 352.40859 7.353585 13.924716 41 61152 0 1180.2106 -352781.34 0 -352781.34 920949.59 1813.6064 619.21487 1107.8105 352.68712 7.3475025 13.910925 42 61152 0 1180.3999 -352781.34 0 -352781.34 920949.59 1813.9355 619.13374 1108.1304 352.6969 7.341713 13.895082 43 61152 0 1180.683 -352781.35 0 -352781.35 920949.59 1814.7376 618.96346 1108.348 353.01496 7.345417 13.840477 44 61152 0 1181.3746 -352781.37 0 -352781.37 920949.59 1816.6604 618.19216 1109.2712 353.74382 7.3444846 13.71015 45 61152 0 1181.4527 -352781.38 0 -352781.38 920949.59 1818.0271 617.28603 1109.0449 354.59605 7.3669551 13.609297 46 61152 0 1181.7213 -352781.39 0 -352781.39 920949.59 1818.9864 616.84205 1109.3354 354.92732 7.3670062 13.571123 47 61152 0 1181.7693 -352781.4 0 -352781.4 920949.59 1820.0645 616.34146 1108.902 355.35675 7.3695165 13.532491 48 61152 0 1181.8738 -352781.41 0 -352781.41 920949.59 1821.0815 615.81061 1108.7293 355.73679 7.3775411 13.494276 49 61152 0 1181.867 -352781.41 0 -352781.41 920949.59 1821.377 615.31715 1108.9069 355.88533 7.3851165 13.47239 50 61152 0 1181.7517 -352781.42 0 -352781.42 920949.59 1821.7421 614.8278 1108.6852 356.06855 7.390859 13.452701 51 61152 0 1181.7778 -352781.42 0 -352781.42 920949.59 1822.1256 614.63504 1108.5728 356.1486 7.3923885 13.445468 52 61152 0 1181.8372 -352781.42 0 -352781.42 920949.59 1822.3617 614.5097 1108.6403 356.19604 7.3934167 13.43979 53 61152 0 1181.6724 -352781.43 0 -352781.43 920949.59 1823.0197 613.89216 1108.1053 356.51688 7.400283 13.423315 54 61152 0 1181.7137 -352781.43 0 -352781.43 920949.59 1826.2328 611.47589 1107.4323 357.54365 7.4355377 13.346699 55 61152 0 1182.0487 -352781.45 0 -352781.45 920949.59 1828.8937 609.47976 1107.7726 358.11179 7.4570389 13.279214 56 61152 0 1182.0071 -352781.48 0 -352781.48 920949.59 1832.5635 606.38835 1107.0696 358.91425 7.4859356 13.182653 57 61152 0 1182.1456 -352781.51 0 -352781.51 920949.59 1837.2771 602.55855 1106.6013 359.91873 7.51192 13.04175 58 61152 0 1182.7495 -352781.54 0 -352781.54 920949.59 1842.1329 599.22572 1106.8898 360.8261 7.5490556 12.899103 59 61152 0 1182.6003 -352781.56 0 -352781.56 920949.59 1844.0523 597.62663 1106.122 361.27489 7.5701783 12.841449 60 61152 0 1182.3747 -352781.57 0 -352781.57 920949.59 1844.2757 597.23444 1105.6141 361.36078 7.5701174 12.832455 61 61152 0 1182.2955 -352781.58 0 -352781.58 920949.59 1844.6517 596.86936 1105.3654 361.43044 7.5781362 12.819724 62 61152 0 1182.3466 -352781.58 0 -352781.58 920949.59 1844.7628 596.80929 1105.4676 361.40804 7.5807326 12.814462 63 61152 0 1182.4163 -352781.59 0 -352781.59 920949.59 1845.1758 596.45158 1105.6213 361.11652 7.5721552 12.790117 64 61152 0 1182.6226 -352781.6 0 -352781.6 920949.59 1846.2496 595.81016 1105.808 360.6508 7.571634 12.748555 65 61152 0 1182.6897 -352781.6 0 -352781.6 920949.59 1846.6934 595.56746 1105.8083 360.50859 7.5723389 12.73278 66 61152 0 1182.6382 -352781.6 0 -352781.6 920949.59 1846.7937 595.4623 1105.6586 360.52448 7.5716048 12.725175 67 61152 0 1182.608 -352781.6 0 -352781.6 920949.59 1846.9054 595.27069 1105.6479 360.54451 7.5771159 12.708855 68 61152 0 1182.3768 -352781.61 0 -352781.61 920949.59 1847.0584 594.79338 1105.2785 360.67591 7.5799145 12.677001 69 61152 0 1182.065 -352781.62 0 -352781.62 920949.59 1847.6263 593.62102 1104.9477 360.82586 7.5762104 12.602608 70 61152 0 1181.6565 -352781.64 0 -352781.64 920949.59 1849.1812 591.42442 1104.3638 361.22072 7.5808673 12.463445 71 61152 0 1181.1146 -352781.66 0 -352781.66 920949.59 1852.3708 587.7571 1103.2159 361.83104 7.5859519 12.217857 72 61152 0 1180.556 -352781.69 0 -352781.69 920949.59 1856.2243 583.66359 1101.7803 362.03541 7.5881254 11.974356 73 61152 0 1180.2572 -352781.72 0 -352781.72 920949.59 1859.3001 580.73209 1100.7394 362.14805 7.5956989 11.809114 74 61152 0 1180.1787 -352781.74 0 -352781.74 920949.59 1860.3928 579.45709 1100.6863 361.90705 7.6253127 11.763057 75 61152 0 1180.2398 -352781.76 0 -352781.76 920949.59 1861.8311 578.29572 1100.5925 361.39246 7.6536701 11.71728 76 61152 0 1180.6387 -352781.77 0 -352781.77 920949.59 1864.3272 576.92073 1100.668 360.69409 7.6930463 11.643282 77 61152 0 1180.6953 -352781.78 0 -352781.78 920949.59 1864.6227 576.74679 1100.7163 360.69738 7.6965737 11.628667 78 61152 0 1180.7691 -352781.78 0 -352781.78 920949.59 1864.8097 576.71314 1100.7844 360.72933 7.7084712 11.613955 79 61152 0 1180.8046 -352781.79 0 -352781.79 920949.59 1865.0866 576.60747 1100.7196 360.7556 7.7046472 11.591623 80 61152 0 1180.9017 -352781.79 0 -352781.79 920949.59 1865.4853 576.48823 1100.7315 360.82312 7.7062583 11.556479 81 61152 0 1180.9345 -352781.79 0 -352781.79 920949.59 1865.5293 576.4342 1100.8401 360.85276 7.7096364 11.544921 82 61152 0 1180.9168 -352781.79 0 -352781.79 920949.59 1865.6344 576.2982 1100.8178 360.87445 7.7089767 11.529061 83 61152 0 1180.9395 -352781.79 0 -352781.79 920949.59 1865.781 576.21682 1100.8207 360.89653 7.7180251 11.514845 84 61152 0 1181.0015 -352781.8 0 -352781.8 920949.59 1865.9553 576.18294 1100.8661 360.89786 7.7127754 11.508306 85 61152 0 1181.1025 -352781.8 0 -352781.8 920949.59 1866.3043 576.10643 1100.8969 360.88482 7.7149789 11.490094 86 61152 0 1181.0897 -352781.8 0 -352781.8 920949.59 1866.4059 576.03705 1100.8262 360.88637 7.7213486 11.478089 87 61152 0 1181.0436 -352781.8 0 -352781.8 920949.59 1866.3739 575.9901 1100.7669 360.92587 7.7237356 11.472188 88 61152 0 1181.0836 -352781.8 0 -352781.8 920949.59 1866.439 575.94396 1100.8679 360.96032 7.7223428 11.460224 89 61152 0 1181.0334 -352781.8 0 -352781.8 920949.59 1866.8211 575.58679 1100.6923 361.17032 7.7483361 11.388903 90 61152 0 1181.0544 -352781.81 0 -352781.81 920949.59 1867.5564 575.09972 1100.507 361.41077 7.7736342 11.288119 91 61152 0 1181.1514 -352781.81 0 -352781.81 920949.59 1868.0777 574.8412 1100.5353 361.44994 7.7795823 11.235072 92 61152 0 1181.1644 -352781.82 0 -352781.82 920949.59 1868.3695 574.75771 1100.366 361.46285 7.779362 11.21384 93 61152 0 1181.176 -352781.82 0 -352781.82 920949.59 1868.4457 574.73652 1100.3458 361.44781 7.7819109 11.20467 94 61152 0 1181.1609 -352781.82 0 -352781.82 920949.59 1868.4006 574.70431 1100.3778 361.42628 7.7785946 11.202331 95 61152 0 1180.9996 -352781.82 0 -352781.82 920949.59 1868.1842 574.52886 1100.2857 361.37873 7.7808386 11.181007 96 61152 0 1180.7478 -352781.82 0 -352781.82 920949.59 1868.0156 574.28349 1099.9442 361.31179 7.7854249 11.132868 97 61152 0 1180.0283 -352781.83 0 -352781.83 920949.59 1867.9594 573.15458 1098.971 360.79012 7.7776686 10.89422 98 61152 0 1179.3943 -352781.84 0 -352781.84 920949.59 1867.9684 572.36898 1097.8456 360.45538 7.7772332 10.726904 99 61152 0 1178.7159 -352781.85 0 -352781.85 920949.59 1867.7314 571.59569 1096.8206 360.00223 7.7911106 10.560025 100 61152 0 1178.4453 -352781.87 0 -352781.87 920949.59 1867.677 570.97546 1096.6836 359.50981 7.8032573 10.4161 101 61152 0 1178.1027 -352781.88 0 -352781.88 920949.59 1868.1233 570.04779 1096.1369 358.63578 7.8224092 10.194156 102 61152 0 1177.6806 -352781.9 0 -352781.9 920949.59 1868.9193 568.75229 1095.3703 357.32572 7.8595914 9.8959859 103 61152 0 1177.5759 -352781.91 0 -352781.91 920949.59 1868.9963 568.4981 1095.2332 357.17212 7.8636897 9.8683622 104 61152 0 1177.5603 -352781.91 0 -352781.91 920949.59 1869.0881 568.42522 1095.1677 357.13101 7.8744284 9.8659947 105 61152 0 1177.6577 -352781.92 0 -352781.92 920949.59 1869.1957 568.40171 1095.3756 357.038 7.8754903 9.8574194 106 61152 0 1177.6559 -352781.92 0 -352781.92 920949.59 1869.2941 568.34273 1095.331 356.98972 7.874077 9.8449702 107 61152 0 1177.6043 -352781.92 0 -352781.92 920949.59 1869.3436 568.2555 1095.2136 356.95455 7.881028 9.8249445 108 61152 0 1177.6526 -352781.92 0 -352781.92 920949.59 1869.4059 568.22982 1095.322 356.90167 7.877915 9.8009919 109 61152 0 1177.6879 -352781.92 0 -352781.92 920949.59 1869.3835 568.26962 1095.4106 356.87609 7.8793987 9.7919354 110 61152 0 1177.669 -352781.92 0 -352781.92 920949.59 1869.3201 568.26641 1095.4205 356.81699 7.8836152 9.7716969 111 61152 0 1177.6534 -352781.92 0 -352781.92 920949.59 1869.2889 568.2761 1095.3953 356.79189 7.8833694 9.752706 112 61152 0 1177.6556 -352781.93 0 -352781.93 920949.59 1869.293 568.27497 1095.399 356.79346 7.8840756 9.7489097 113 61152 0 1177.6557 -352781.93 0 -352781.93 920949.59 1869.2974 568.27238 1095.3974 356.79793 7.8853123 9.7458094 114 61152 0 1177.6556 -352781.93 0 -352781.93 920949.59 1869.2975 568.27215 1095.3971 356.79794 7.8853313 9.7456607 115 61152 0 1177.6555 -352781.93 0 -352781.93 920949.59 1869.2976 568.27204 1095.397 356.79794 7.8853408 9.7455863 116 61152 0 1177.6555 -352781.93 0 -352781.93 920949.59 1869.2976 568.27201 1095.3969 356.79794 7.8853432 9.7455677 117 61152 0 1177.6555 -352781.93 0 -352781.93 920949.59 1869.2976 568.27201 1095.3969 356.79794 7.8853432 9.7455677 Loop time of 28.6796 on 2 procs for 117 steps with 61152 atoms 99.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -352775.311162406 -352781.925239481 -352781.925239481 Force two-norm initial, final = 3.791278 0.038924036 Force max component initial, final = 0.34624786 0.00044499206 Final line search alpha, max atom move = 7.6293945e-06 3.39502e-09 Iterations, force evaluations = 117 437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.98 | 27.392 | 27.803 | 7.9 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6073 | 1.0195 | 1.4317 | 40.8 | 3.55 Output | 0.041131 | 0.044971 | 0.048811 | 1.8 | 0.16 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2233 | | | 0.78 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26535.5 ave 26537 max 26534 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 4.28963e+06 ave 4.28963e+06 max 4.28963e+06 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8579256 Ave neighs/atom = 140.29396 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 31 47 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 117 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) = 33.94 | 33.94 | 33.94 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 117 61152 0 1177.6555 -352781.93 0 -352781.93 920949.59 1869.2976 568.27201 1095.3969 356.79794 7.8853432 9.7455677 118 61152 0 644.72196 -352782.04 0 -352782.04 921123.66 1284.061 85.333289 564.77159 357.23863 1.435915 4.0881316 119 61152 0 220.3425 -352782.1 0 -352782.1 921262.4 790.21077 -272.70387 143.52059 357.68151 -0.4188907 0.85752596 120 61152 0 -15.294606 -352782.14 0 -352782.14 921339.44 455.07385 -413.7573 -87.200368 357.46846 0.36475121 -0.37712313 121 61152 0 12.970908 -352782.19 0 -352782.19 921330.09 342.3223 -252.92599 -50.483585 354.34573 -0.23484754 -0.66065286 122 61152 0 -18.813221 -352782.22 0 -352782.22 921340.48 181.43777 -167.11675 -70.760687 344.41357 1.3336833 0.33283414 123 61152 0 51.67039 -352782.24 0 -352782.24 921317.39 137.18634 2.6339266 15.190906 322.14757 -6.5264042 -2.8833554 124 61152 0 0.16569535 -352782.25 0 -352782.25 921334.25 73.873944 -40.198536 -33.178321 314.65789 4.4964418 1.8831519 125 61152 0 -0.44622441 -352782.26 0 -352782.26 921334.43 33.186682 -11.374013 -23.151343 284.28951 -26.245915 -11.30721 126 61152 0 0.23845799 -352782.26 0 -352782.26 921334.19 22.472584 -3.7627681 -17.994442 267.88663 45.240557 19.653716 127 61152 0 0.7552607 -352782.27 0 -352782.27 921333.99 5.7848006 7.2150522 -10.734071 234.75276 24.783039 10.74142 128 61152 0 -0.31433632 -352782.27 0 -352782.27 921334.32 6.3651871 4.5200556 -11.828252 225.83502 -32.417618 -13.951858 129 61152 0 -1.9097852 -352782.28 0 -352782.28 921334.8 8.7828136 -2.9204658 -11.591703 189.93779 -19.0491 -8.108534 130 61152 0 -0.30771569 -352782.28 0 -352782.28 921334.27 9.8544036 -1.1765937 -9.600957 185.49406 8.1079747 3.5743891 131 61152 0 3.7211881 -352782.28 0 -352782.28 921332.93 11.804042 3.8537892 -4.4942668 150.30368 -30.851985 -13.45675 132 61152 0 0.74825714 -352782.28 0 -352782.28 921333.9 7.3454757 1.1937058 -6.2944101 132.62803 16.884481 7.2291374 133 61152 0 -5.5870188 -352782.29 0 -352782.29 921335.95 -0.8175325 -4.9599518 -10.983572 97.368931 1.1915017 0.7421701 134 61152 0 68.128374 -352782.29 0 -352782.29 921311.8 72.057224 67.279562 65.048335 62.138043 -25.732352 -12.823201 135 61152 0 57.874496 -352782.29 0 -352782.29 921315.15 61.419146 56.710372 55.49397 53.296817 -14.479295 -7.9240382 136 61152 0 56.528948 -352782.29 0 -352782.29 921315.59 60.067561 55.365867 54.153416 53.261835 -13.906683 -7.6501514 137 61152 0 55.844749 -352782.29 0 -352782.29 921315.82 59.379291 54.683064 53.471892 53.243446 -13.619539 -7.5122515 138 61152 0 55.499666 -352782.29 0 -352782.29 921315.93 59.032151 54.338699 53.128148 53.234066 -13.475948 -7.4432032 139 61152 0 55.49425 -352782.29 0 -352782.29 921315.93 59.026703 54.333294 53.122753 53.233918 -13.473704 -7.4421235 140 61152 0 55.49425 -352782.29 0 -352782.29 921315.93 59.026703 54.333294 53.122753 53.233918 -13.473704 -7.4421235 Loop time of 6.72693 on 2 procs for 23 steps with 61152 atoms 97.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -352781.925239478 -352782.287832588 -352782.287832588 Force two-norm initial, final = 1294.8538 71.380825 Force max component initial, final = 1074.4939 37.960193 Final line search alpha, max atom move = 1.2561505e-12 4.7683716e-11 Iterations, force evaluations = 23 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2245 | 6.2524 | 6.2804 | 1.1 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10049 | 0.12862 | 0.15675 | 7.8 | 1.91 Output | 0.0062845 | 0.0072953 | 0.0083061 | 1.2 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3386 | | | 5.03 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26566.5 ave 26570 max 26563 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 4.28792e+06 ave 4.28792e+06 max 4.28792e+06 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8575840 Ave neighs/atom = 140.2381 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:43