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 (124.83629 190.11382 38.804421) with tilt (0 -0.43161672 0) 1 by 2 by 1 MPI processor grid reading atoms ... 61152 atoms reading velocities ... 61152 velocities read_data CPU = 0.217 seconds Changing box ... triclinic box = (0 0 0) to (124.83629 190.11382 38.804421) with tilt (0 -0.43161672 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_102190350384_005#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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, 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 1229.1782 -352775.33 0 -352775.33 920949.38 1490.4954 986.2695 1210.7696 285.36264 1.1689373 9.0982217 1 61152 0 1216.8565 -352775.91 0 -352775.91 920949.38 1481.3785 975.40935 1193.7816 285.35766 1.3608959 9.2595294 2 61152 0 1206.099 -352776.27 0 -352776.27 920949.38 1468.6894 963.54657 1186.061 282.22451 1.4689587 9.5075874 3 61152 0 1198.7291 -352776.58 0 -352776.58 920949.38 1462.3478 953.88509 1179.9543 280.87347 1.6003019 9.8463291 4 61152 0 1199.7045 -352776.8 0 -352776.8 920949.38 1466.0943 948.34821 1184.6709 282.22679 1.8130003 10.167802 5 61152 0 1194.4498 -352777.06 0 -352777.06 920949.38 1471.4779 930.8264 1181.0452 283.52126 2.3220216 10.769187 6 61152 0 1185.9023 -352777.38 0 -352777.38 920949.38 1475.4956 910.00833 1172.203 283.66921 2.8359107 11.278749 7 61152 0 1183.8483 -352777.61 0 -352777.61 920949.38 1476.1079 905.29955 1170.1374 281.8643 2.9144792 11.438936 8 61152 0 1183.8822 -352777.73 0 -352777.73 920949.38 1481.2257 901.40324 1169.0177 279.51308 3.089023 11.685751 9 61152 0 1185.4818 -352777.88 0 -352777.88 920949.38 1494.6377 893.55811 1168.2497 276.65704 3.4886647 12.20114 10 61152 0 1185.4715 -352778.06 0 -352778.06 920949.38 1500.9605 887.32594 1168.1281 277.40721 3.7176054 12.445488 11 61152 0 1184.0762 -352778.2 0 -352778.2 920949.38 1504.4959 880.9451 1166.7876 278.53694 3.8843118 12.626957 12 61152 0 1181.4545 -352778.3 0 -352778.3 920949.38 1508.7431 872.38113 1163.2393 279.83576 4.1440991 12.830796 13 61152 0 1174.7062 -352778.56 0 -352778.56 920949.38 1524.5444 847.88733 1151.6868 283.63748 4.8546163 13.436702 14 61152 0 1174.0978 -352778.88 0 -352778.88 920949.38 1544.677 829.91178 1147.7046 287.07037 5.3962587 13.845423 15 61152 0 1180.9587 -352779.42 0 -352779.42 920949.38 1598.0705 804.45705 1140.3486 303.02549 5.4180788 14.174297 16 61152 0 1185.3713 -352779.5 0 -352779.5 920949.38 1613.8842 800.45827 1141.7713 308.87939 5.2628494 14.230585 17 61152 0 1182.9594 -352779.72 0 -352779.72 920949.38 1613.3946 795.01811 1140.4656 308.35507 5.676945 14.496208 18 61152 0 1181.3519 -352779.85 0 -352779.85 920949.38 1615.1197 789.93409 1139.002 308.18164 5.8113962 14.656813 19 61152 0 1181.2915 -352779.94 0 -352779.94 920949.38 1620.0158 784.2668 1139.5918 306.9961 5.9668319 14.834143 20 61152 0 1181.8637 -352780.01 0 -352780.01 920949.38 1629.3227 776.57455 1139.6938 306.2579 5.9891094 14.978126 21 61152 0 1182.2796 -352780.05 0 -352780.05 920949.38 1633.8694 773.48682 1139.4827 306.16094 5.9847905 15.014555 22 61152 0 1182.3521 -352780.11 0 -352780.11 920949.38 1637.5906 770.93757 1138.5281 306.18012 6.0584205 15.022112 23 61152 0 1182.0042 -352780.17 0 -352780.17 920949.38 1641.2259 767.70158 1137.0852 306.92246 6.1489549 15.026071 24 61152 0 1181.5643 -352780.21 0 -352780.21 920949.38 1643.3603 764.78054 1136.552 308.09197 6.1924858 14.982378 25 61152 0 1181.1671 -352780.24 0 -352780.24 920949.38 1646.4528 760.97281 1136.0758 309.34603 6.2357867 14.900682 26 61152 0 1180.1788 -352780.32 0 -352780.32 920949.38 1657.322 749.87976 1133.3346 313.54607 6.2904411 14.72647 27 61152 0 1180.3592 -352780.4 0 -352780.4 920949.38 1664.7927 744.18437 1132.1004 315.84371 6.323508 14.665688 28 61152 0 1182.375 -352780.5 0 -352780.5 920949.38 1676.4586 737.76214 1132.9043 317.45513 6.3660923 14.588999 29 61152 0 1183.8648 -352780.57 0 -352780.57 920949.38 1687.852 731.39094 1132.3514 319.41185 6.3902211 14.540187 30 61152 0 1183.2265 -352780.62 0 -352780.62 920949.38 1690.216 728.18208 1131.2816 320.41395 6.4624541 14.587217 31 61152 0 1182.7517 -352780.65 0 -352780.65 920949.38 1691.3528 725.96532 1130.937 320.84974 6.5060721 14.619553 32 61152 0 1182.616 -352780.66 0 -352780.66 920949.38 1693.9405 723.50657 1130.4007 321.49278 6.5492683 14.655117 33 61152 0 1183.1017 -352780.69 0 -352780.69 920949.38 1699.6637 719.11202 1130.5295 322.30508 6.584757 14.691781 34 61152 0 1185.3945 -352780.77 0 -352780.77 920949.38 1720.828 705.38894 1129.9666 326.49637 6.6517704 14.802769 35 61152 0 1189.3521 -352780.84 0 -352780.84 920949.38 1745.0178 692.39873 1130.6398 331.75569 6.6309964 14.776938 36 61152 0 1190.162 -352780.93 0 -352780.93 920949.38 1755.0494 685.69807 1129.7386 334.33138 6.7380248 14.695703 37 61152 0 1190.3511 -352781.01 0 -352781.01 920949.38 1761.6193 680.62221 1128.8119 336.70145 6.8446542 14.596767 38 61152 0 1190.0059 -352781.06 0 -352781.06 920949.38 1762.3942 678.93254 1128.6909 337.45046 6.8777031 14.580383 39 61152 0 1188.9447 -352781.08 0 -352781.08 920949.38 1762.0322 677.22039 1127.5815 338.04334 6.9168622 14.519481 40 61152 0 1188.3437 -352781.1 0 -352781.1 920949.38 1762.2498 675.70886 1127.0726 338.53171 6.9356528 14.446248 41 61152 0 1188.583 -352781.1 0 -352781.1 920949.38 1762.8224 675.49317 1127.4335 338.59709 6.9359067 14.425321 42 61152 0 1188.564 -352781.11 0 -352781.11 920949.38 1763.7639 674.75241 1127.1756 338.78543 6.9423008 14.404238 43 61152 0 1188.7092 -352781.12 0 -352781.12 920949.38 1765.4894 673.52211 1127.116 339.01696 6.9431206 14.364144 44 61152 0 1189.1618 -352781.16 0 -352781.16 920949.38 1773.7625 667.20761 1126.5152 340.49159 7.0020978 14.193953 45 61152 0 1190.3786 -352781.23 0 -352781.23 920949.38 1790.8098 654.77386 1125.5522 343.81027 7.1025607 13.862138 46 61152 0 1192.464 -352781.29 0 -352781.29 920949.38 1812.0315 640.14717 1125.2133 348.4662 7.2606375 13.513621 47 61152 0 1196.1575 -352781.35 0 -352781.35 920949.38 1845.9633 617.55695 1124.9522 356.57555 7.5362687 12.956912 48 61152 0 1197.5788 -352781.4 0 -352781.4 920949.38 1859.7954 608.43218 1124.509 360.01004 7.7167342 12.818537 49 61152 0 1197.8288 -352781.46 0 -352781.46 920949.38 1866.0979 603.74665 1123.6419 361.76072 7.7651326 12.8625 50 61152 0 1198.4821 -352781.53 0 -352781.53 920949.38 1872.8864 599.24598 1123.3139 363.13191 7.7837692 12.921317 51 61152 0 1198.741 -352781.56 0 -352781.56 920949.38 1873.4178 599.00253 1123.8026 363.11193 7.792463 12.923939 52 61152 0 1198.8431 -352781.57 0 -352781.57 920949.38 1873.9022 598.68399 1123.9431 363.3277 7.7843565 12.938768 53 61152 0 1198.7223 -352781.58 0 -352781.58 920949.38 1874.3083 598.07935 1123.7791 363.54321 7.7538937 12.973406 54 61152 0 1198.86 -352781.59 0 -352781.59 920949.38 1875.3208 597.60792 1123.6512 364.20584 7.7320025 13.00463 55 61152 0 1199.4663 -352781.6 0 -352781.6 920949.38 1877.1097 597.1796 1124.1097 364.862 7.6906884 13.061969 56 61152 0 1199.4951 -352781.61 0 -352781.61 920949.38 1877.1401 597.15468 1124.1906 364.77607 7.6911763 13.053192 57 61152 0 1199.357 -352781.61 0 -352781.61 920949.38 1877.0095 597.16428 1123.8972 364.86259 7.6894106 13.03394 58 61152 0 1199.3577 -352781.62 0 -352781.62 920949.38 1876.9418 597.21384 1123.9176 364.87825 7.6796928 13.010261 59 61152 0 1199.2932 -352781.62 0 -352781.62 920949.38 1876.8184 597.15761 1123.9036 365.0034 7.681817 12.991802 60 61152 0 1198.8086 -352781.62 0 -352781.62 920949.38 1876.1791 596.66322 1123.5834 365.42947 7.6568626 12.919536 61 61152 0 1198.1864 -352781.63 0 -352781.63 920949.38 1875.4674 596.23915 1122.8526 365.94557 7.6209006 12.818929 62 61152 0 1198.2213 -352781.64 0 -352781.64 920949.38 1875.6206 596.32495 1122.7184 366.04908 7.6121457 12.788901 63 61152 0 1198.4559 -352781.64 0 -352781.64 920949.38 1876.0132 596.40182 1122.9528 365.88122 7.5960008 12.779754 64 61152 0 1198.6066 -352781.65 0 -352781.65 920949.38 1876.7262 596.31983 1122.7736 365.6717 7.5922732 12.796139 65 61152 0 1198.7373 -352781.65 0 -352781.65 920949.38 1877.3073 596.14989 1122.7546 365.42796 7.5992892 12.817953 66 61152 0 1198.6518 -352781.66 0 -352781.66 920949.38 1877.2716 595.7592 1122.9248 365.27 7.6179264 12.818766 67 61152 0 1198.5382 -352781.66 0 -352781.66 920949.38 1877.216 595.59496 1122.8036 365.27391 7.6204106 12.816569 68 61152 0 1198.4279 -352781.66 0 -352781.66 920949.38 1877.2141 595.47073 1122.5989 365.26248 7.6170949 12.807788 69 61152 0 1198.3877 -352781.66 0 -352781.66 920949.38 1877.2804 595.36558 1122.5172 365.14026 7.6255418 12.782498 70 61152 0 1198.457 -352781.66 0 -352781.66 920949.38 1877.3411 595.33366 1122.6962 364.96621 7.635591 12.756592 71 61152 0 1198.3775 -352781.67 0 -352781.67 920949.38 1877.2866 595.22058 1122.6253 364.91468 7.6437458 12.749744 72 61152 0 1198.1787 -352781.67 0 -352781.67 920949.38 1877.1697 594.92426 1122.4421 364.77831 7.6523539 12.741613 73 61152 0 1197.9576 -352781.67 0 -352781.67 920949.38 1877.0854 594.58455 1122.2028 364.59026 7.666525 12.718681 74 61152 0 1197.8741 -352781.68 0 -352781.68 920949.38 1877.123 594.41569 1122.0835 364.42293 7.6778507 12.685636 75 61152 0 1197.9852 -352781.68 0 -352781.68 920949.38 1877.2507 594.45864 1122.2462 364.31274 7.6729756 12.666532 76 61152 0 1197.9334 -352781.68 0 -352781.68 920949.38 1877.3303 594.42284 1122.0472 364.28625 7.6713265 12.634775 77 61152 0 1197.9167 -352781.69 0 -352781.69 920949.38 1877.5094 594.36429 1121.8765 364.0565 7.6587407 12.553113 78 61152 0 1197.8627 -352781.7 0 -352781.7 920949.38 1877.6869 593.94796 1121.9532 363.50208 7.665656 12.395899 79 61152 0 1196.6475 -352781.73 0 -352781.73 920949.38 1877.0482 592.24589 1120.6484 362.88242 7.7130165 12.120678 80 61152 0 1194.5717 -352781.76 0 -352781.76 920949.38 1875.8656 589.35724 1118.4922 361.6694 7.7814197 11.641854 81 61152 0 1190.9545 -352781.8 0 -352781.8 920949.38 1874.3758 584.34619 1114.1415 359.09542 7.8424532 10.693341 82 61152 0 1190.398 -352781.87 0 -352781.87 920949.38 1875.1005 582.64166 1113.4519 357.90109 7.8816103 10.186334 83 61152 0 1190.9973 -352781.91 0 -352781.91 920949.38 1876.2472 582.56775 1114.1768 357.27184 7.8806437 10.040775 84 61152 0 1191.0429 -352781.93 0 -352781.93 920949.38 1876.7413 582.52909 1113.8583 357.19865 7.8807533 10.011899 85 61152 0 1191.2018 -352781.93 0 -352781.93 920949.38 1877.1963 582.48145 1113.9275 357.00267 7.883444 9.9968763 86 61152 0 1191.2814 -352781.94 0 -352781.94 920949.38 1877.3441 582.44529 1114.0547 356.95299 7.8843641 9.9984267 87 61152 0 1191.1955 -352781.94 0 -352781.94 920949.38 1877.3437 582.31536 1113.9273 357.00727 7.8895851 9.9913693 88 61152 0 1191.1769 -352781.94 0 -352781.94 920949.38 1877.3588 582.26553 1113.9063 357.00632 7.8923283 9.9893572 89 61152 0 1191.1493 -352781.94 0 -352781.94 920949.38 1877.5285 582.09347 1113.826 357.02976 7.8971081 9.9791937 90 61152 0 1191.1681 -352781.94 0 -352781.94 920949.38 1877.6584 582.03144 1113.8143 357.0423 7.8954207 9.9779633 91 61152 0 1191.2687 -352781.94 0 -352781.94 920949.38 1877.9367 581.99222 1113.8772 356.98699 7.8904747 9.9713996 92 61152 0 1191.3213 -352781.94 0 -352781.94 920949.38 1878.3859 581.83954 1113.7386 356.96285 7.8785219 9.9633473 93 61152 0 1191.4475 -352781.94 0 -352781.94 920949.38 1878.9575 581.67887 1113.706 356.90353 7.8533393 9.9480293 94 61152 0 1191.5825 -352781.95 0 -352781.95 920949.38 1879.5943 581.44957 1113.7036 356.8933 7.8334425 9.9071768 95 61152 0 1191.6296 -352781.95 0 -352781.95 920949.38 1880.146 581.13531 1113.6076 356.8334 7.8174177 9.8553146 96 61152 0 1191.6292 -352781.95 0 -352781.95 920949.38 1880.1488 581.13312 1113.6057 356.8331 7.8172913 9.8549417 97 61152 0 1191.5785 -352781.95 0 -352781.95 920949.38 1880.0926 581.12676 1113.5163 356.84638 7.8195826 9.8541174 98 61152 0 1191.4512 -352781.95 0 -352781.95 920949.38 1879.7939 581.18157 1113.3783 356.74879 7.825108 9.8300545 99 61152 0 1191.373 -352781.95 0 -352781.95 920949.38 1879.56 581.25066 1113.3085 356.71129 7.8319838 9.8083852 100 61152 0 1191.3798 -352781.95 0 -352781.95 920949.38 1879.457 581.29882 1113.3835 356.68629 7.8294807 9.7922329 101 61152 0 1191.2979 -352781.95 0 -352781.95 920949.38 1879.3684 581.22333 1113.302 356.70211 7.8329119 9.7798452 102 61152 0 1191.2854 -352781.95 0 -352781.95 920949.38 1879.3343 581.20005 1113.3219 356.68703 7.8324932 9.7737906 103 61152 0 1191.273 -352781.95 0 -352781.95 920949.38 1879.3158 581.19413 1113.3091 356.65202 7.8358068 9.7652397 104 61152 0 1191.2373 -352781.95 0 -352781.95 920949.38 1879.2929 581.15013 1113.269 356.58186 7.8438321 9.7463611 105 61152 0 1190.9486 -352781.95 0 -352781.95 920949.38 1879.1059 580.85778 1112.8821 356.15702 7.8903946 9.6298592 106 61152 0 1190.7808 -352781.96 0 -352781.96 920949.38 1878.9769 580.66758 1112.698 355.82129 7.9279476 9.5066585 107 61152 0 1190.7405 -352781.96 0 -352781.96 920949.38 1878.9182 580.54277 1112.7607 355.66534 7.9487763 9.4327531 108 61152 0 1190.5404 -352781.96 0 -352781.96 920949.38 1878.8426 580.26242 1112.5162 355.67879 7.9589091 9.3953025 109 61152 0 1190.4491 -352781.96 0 -352781.96 920949.38 1878.8393 580.08632 1112.4217 355.69402 7.9695435 9.3656205 110 61152 0 1190.5225 -352781.96 0 -352781.96 920949.38 1879.0327 580.03859 1112.4961 355.63857 7.9692395 9.3392039 111 61152 0 1190.6005 -352781.97 0 -352781.97 920949.38 1879.4992 579.90962 1112.3927 355.55724 7.960811 9.3123108 112 61152 0 1190.6115 -352781.97 0 -352781.97 920949.38 1879.7322 579.82269 1112.2797 355.6022 7.9480198 9.2954869 113 61152 0 1190.618 -352781.97 0 -352781.97 920949.38 1879.7766 579.8059 1112.2715 355.60636 7.9460607 9.2895218 114 61152 0 1190.6345 -352781.97 0 -352781.97 920949.38 1879.7629 579.80596 1112.3346 355.58373 7.9462991 9.2878206 115 61152 0 1190.6277 -352781.97 0 -352781.97 920949.38 1879.7464 579.79055 1112.3462 355.59617 7.9443704 9.2884025 116 61152 0 1190.6076 -352781.97 0 -352781.97 920949.38 1879.7379 579.77026 1112.3147 355.61004 7.9433676 9.28664 117 61152 0 1190.6015 -352781.97 0 -352781.97 920949.38 1879.7766 579.74209 1112.2859 355.63136 7.943471 9.2770019 118 61152 0 1190.5964 -352781.97 0 -352781.97 920949.38 1879.8164 579.72435 1112.2486 355.64843 7.9412294 9.2686794 119 61152 0 1190.6152 -352781.97 0 -352781.97 920949.38 1879.8735 579.72601 1112.2461 355.64937 7.9338011 9.2597761 120 61152 0 1190.6611 -352781.97 0 -352781.97 920949.38 1880.1194 579.69849 1112.1654 355.63125 7.9171534 9.2294224 121 61152 0 1190.7801 -352781.97 0 -352781.97 920949.38 1880.8802 579.57215 1111.8879 355.58384 7.8740271 9.1132273 122 61152 0 1190.7814 -352781.97 0 -352781.97 920949.38 1880.9106 579.56242 1111.8711 355.5864 7.873015 9.1079473 123 61152 0 1190.7676 -352781.97 0 -352781.97 920949.38 1880.8852 579.55496 1111.8625 355.59216 7.87292 9.1042023 124 61152 0 1190.7658 -352781.97 0 -352781.97 920949.38 1880.8822 579.5534 1111.8618 355.59241 7.8729413 9.1039801 125 61152 0 1190.7656 -352781.97 0 -352781.97 920949.38 1880.8819 579.5532 1111.8617 355.59244 7.8729443 9.1039528 126 61152 0 1190.7656 -352781.97 0 -352781.97 920949.38 1880.8819 579.5532 1111.8617 355.59244 7.8729443 9.1039527 127 61152 0 1190.7656 -352781.97 0 -352781.97 920949.38 1880.8819 579.5532 1111.8617 355.59244 7.8729443 9.1039527 Loop time of 32.0294 on 2 procs for 127 steps with 61152 atoms 99.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -352775.328586714 -352781.972692533 -352781.972692533 Force two-norm initial, final = 3.7906304 0.093220252 Force max component initial, final = 0.3461736 0.0012435149 Final line search alpha, max atom move = 9.5367432e-07 1.1859082e-09 Iterations, force evaluations = 127 493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.406 | 30.548 | 30.689 | 2.6 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.075 | 1.2174 | 1.3598 | 12.9 | 3.80 Output | 0.041949 | 0.04445 | 0.04695 | 1.2 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2201 | | | 0.69 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, 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 : 127 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 127 61152 0 1190.7656 -352781.97 0 -352781.97 920949.38 1880.8819 579.5532 1111.8617 355.59244 7.8729443 9.1039527 128 61152 0 649.71153 -352782.09 0 -352782.09 921124.3 1288.2671 88.974492 571.893 356.448 1.525888 3.7218216 129 61152 0 217.56382 -352782.15 0 -352782.15 921263.66 787.03381 -276.42206 142.07972 357.14263 -0.37488672 0.67343331 130 61152 0 -19.380318 -352782.19 0 -352782.19 921340.04 450.16323 -417.94022 -90.363963 357.02547 0.36584821 -0.42358421 131 61152 0 17.591694 -352782.24 0 -352782.24 921328.08 344.4988 -246.92608 -44.79763 353.68707 -0.21936866 -0.64339429 132 61152 0 -25.608043 -352782.27 0 -352782.27 921342.11 173.89553 -173.94728 -76.772383 343.60792 1.2600137 0.28227748 133 61152 0 72.296877 -352782.29 0 -352782.29 921310.65 157.04607 23.254012 36.590545 321.12054 -6.1234453 -2.6642915 134 61152 0 37.452168 -352782.29 0 -352782.29 921321.9 116.08465 -6.9492632 3.2211125 317.41302 -1.172724 -0.54261245 135 61152 0 18.291838 -352782.3 0 -352782.3 921328.1 91.545337 -22.111798 -14.558026 313.64261 -0.14602257 -0.1063083 136 61152 0 -57.239998 -352782.3 0 -352782.3 921352.59 -24.032997 -68.220699 -79.466298 283.10283 1.0436847 0.43342451 137 61152 0 160.03648 -352782.31 0 -352782.31 921282.53 173.97876 160.75824 145.37244 250.02215 -5.5488357 -2.0922295 138 61152 0 106.3159 -352782.32 0 -352782.32 921299.93 105.70492 115.37769 97.865071 216.38594 1.8473097 0.95174855 139 61152 0 106.31345 -352782.32 0 -352782.32 921299.93 105.70252 115.37521 97.862621 216.38579 1.8472382 0.95171441 140 61152 0 106.31345 -352782.32 0 -352782.32 921299.93 105.70252 115.37521 97.862621 216.38579 1.8472382 0.95171441 Loop time of 3.94349 on 2 procs for 13 steps with 61152 atoms 97.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -352781.972692538 -352782.322025817 -352782.322025817 Force two-norm initial, final = 1306.5681 134.05217 Force max component initial, final = 1081.1524 81.727647 Final line search alpha, max atom move = 5.8344658e-13 4.7683716e-11 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.586 | 3.603 | 3.62 | 0.9 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04286 | 0.05996 | 0.077061 | 7.0 | 1.52 Output | 0.0035806 | 0.0037939 | 0.0040072 | 0.3 | 0.10 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2767 | | | 7.02 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26570.5 ave 26571 max 26570 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: 4.28791e+06 ave 4.28792e+06 max 4.28789e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 8575812 Ave neighs/atom = 140.23764 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:36