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 (76.777314 115.3469 22.156463) with tilt (0 -0.4004708 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13056 atoms reading velocities ... 13056 velocities read_data CPU = 0.057 seconds Changing box ... triclinic box = (0 0 0) to (76.777314 115.3469 22.156463) with tilt (0 -0.4004708 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_500121566391_004#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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 30 44 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.253 | 6.253 | 6.253 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 13056 0 989.31751 -75278.072 0 -75278.072 196218.19 2150.3904 610.92359 206.63858 865.96516 -101.28622 -62.858627 1 13056 0 1025.281 -75280.358 0 -75280.358 196218.19 2257.0216 653.92149 164.89981 916.57485 -93.853222 -45.657648 2 13056 0 1151.9517 -75282.627 0 -75282.627 196218.19 2468.9783 775.07442 211.80247 990.75388 -105.10289 -17.440236 3 13056 0 1224.8075 -75283.829 0 -75283.829 196218.19 2561.2095 822.38871 290.82414 995.92296 -151.93014 -42.691482 4 13056 0 1234.2812 -75284.319 0 -75284.319 196218.19 2564.3843 835.42504 303.03438 994.91113 -165.83189 -63.276942 5 13056 0 1238.0013 -75284.549 0 -75284.549 196218.19 2571.4194 839.22527 303.35928 994.93333 -175.13029 -82.790375 6 13056 0 1237.0293 -75284.718 0 -75284.718 196218.19 2559.3494 844.78645 306.95214 995.87318 -177.70484 -95.16092 7 13056 0 1247.2619 -75284.893 0 -75284.893 196218.19 2571.9708 847.89223 321.92255 1003.3975 -190.76154 -110.48785 8 13056 0 1257.1963 -75284.973 0 -75284.973 196218.19 2570.9171 868.08117 332.59074 1015.4817 -198.63956 -116.20688 9 13056 0 1266.7376 -75285.05 0 -75285.05 196218.19 2579.264 881.99412 338.95467 1015.5436 -196.87772 -119.4516 10 13056 0 1278.9904 -75285.12 0 -75285.12 196218.19 2595.4472 895.29588 346.22812 1016.5195 -186.35748 -107.70484 11 13056 0 1274.059 -75285.153 0 -75285.153 196218.19 2593.0078 886.121 343.04816 1016.6436 -179.35548 -103.4605 12 13056 0 1269.1469 -75285.187 0 -75285.187 196218.19 2587.0088 878.79348 341.63856 1017.9697 -177.69939 -103.78661 13 13056 0 1259.9921 -75285.242 0 -75285.242 196218.19 2577.9663 870.0135 331.99652 1022.015 -187.77873 -113.98641 14 13056 0 1247.6396 -75285.283 0 -75285.283 196218.19 2564.402 859.23557 319.28116 1024.9729 -197.89096 -132.33293 15 13056 0 1240.0433 -75285.348 0 -75285.348 196218.19 2551.057 851.43599 317.63678 1024.0264 -195.07525 -138.78048 16 13056 0 1249.0754 -75285.392 0 -75285.392 196218.19 2557.4945 864.44255 325.28924 1020.9955 -189.36228 -139.219 17 13056 0 1253.515 -75285.416 0 -75285.416 196218.19 2561.2039 870.62956 328.7114 1022.8794 -186.39216 -139.33499 18 13056 0 1252.4077 -75285.428 0 -75285.428 196218.19 2561.9714 868.38612 326.86551 1024.9043 -185.80461 -139.07455 19 13056 0 1250.9325 -75285.442 0 -75285.442 196218.19 2561.9904 865.59316 325.214 1025.9442 -188.24938 -137.9405 20 13056 0 1250.2992 -75285.455 0 -75285.455 196218.19 2558.6986 865.30977 326.88911 1026.2462 -189.95416 -138.46466 21 13056 0 1252.07 -75285.475 0 -75285.475 196218.19 2558.6971 868.8784 328.63451 1019.148 -187.83139 -144.28652 22 13056 0 1246.2484 -75285.496 0 -75285.496 196218.19 2549.9766 864.73423 324.03443 1020.3111 -188.56557 -149.29508 23 13056 0 1244.4843 -75285.531 0 -75285.531 196218.19 2547.9953 864.5616 320.89613 1023.7962 -191.76934 -150.47953 24 13056 0 1239.4993 -75285.552 0 -75285.552 196218.19 2543.0689 859.06843 316.36051 1024.0572 -193.51728 -154.29536 25 13056 0 1219.6164 -75285.57 0 -75285.57 196218.19 2519.1082 839.27075 300.47017 1023.2599 -194.99079 -160.2907 26 13056 0 1190.844 -75285.597 0 -75285.597 196218.19 2481.2203 817.48544 273.82631 1022.9461 -196.15268 -176.33165 27 13056 0 1189.0403 -75285.641 0 -75285.641 196218.19 2476.305 823.38712 267.42877 1021.4469 -195.63886 -188.17257 28 13056 0 1193.0004 -75285.671 0 -75285.671 196218.19 2477.2639 834.21861 267.5186 1019.4352 -192.65587 -195.33672 29 13056 0 1192.8602 -75285.694 0 -75285.694 196218.19 2471.2399 842.62001 264.72073 1020.229 -190.79335 -203.65725 30 13056 0 1185.9057 -75285.726 0 -75285.726 196218.19 2456.269 844.76774 256.68019 1020.5 -193.27371 -218.09813 31 13056 0 1167.7466 -75285.781 0 -75285.781 196218.19 2428.6758 837.32878 237.23525 1023.1236 -198.6615 -245.22869 32 13056 0 1159.7386 -75285.861 0 -75285.861 196218.19 2418.886 835.89368 224.43619 1028.1412 -196.93017 -264.17007 33 13056 0 1169.0558 -75285.898 0 -75285.898 196218.19 2430.8813 846.70862 229.57739 1025.9438 -194.95121 -267.03364 34 13056 0 1166.7784 -75285.925 0 -75285.925 196218.19 2425.1229 844.70056 230.51169 1024.843 -194.4701 -264.71281 35 13056 0 1163.1861 -75285.943 0 -75285.943 196218.19 2420.4221 840.78276 228.35353 1025.1067 -194.2254 -261.02936 36 13056 0 1162.4908 -75285.96 0 -75285.96 196218.19 2421.1419 839.56271 226.76787 1024.9608 -194.93519 -256.33391 37 13056 0 1158.2319 -75285.969 0 -75285.969 196218.19 2418.7183 830.88605 225.09125 1026.5263 -194.93526 -253.85265 38 13056 0 1161.3744 -75285.978 0 -75285.978 196218.19 2428.3909 828.98434 226.74801 1024.8409 -194.40424 -251.76115 39 13056 0 1160.7242 -75285.985 0 -75285.985 196218.19 2430.8029 824.25523 227.11439 1025.0304 -193.96832 -251.21924 40 13056 0 1156.8142 -75285.994 0 -75285.994 196218.19 2424.2926 819.9947 226.15539 1027.003 -194.1498 -250.91065 41 13056 0 1159.0487 -75286.002 0 -75286.002 196218.19 2424.7395 824.88235 227.52428 1026.8955 -193.67456 -248.97718 42 13056 0 1160.9526 -75286.006 0 -75286.006 196218.19 2425.0439 829.48857 228.32522 1026.4176 -193.56302 -248.74961 43 13056 0 1159.8433 -75286.014 0 -75286.014 196218.19 2418.5257 833.53083 227.47334 1025.529 -194.38758 -249.73123 44 13056 0 1157.0175 -75286.028 0 -75286.028 196218.19 2415.2711 829.55113 226.23039 1026.1328 -196.72813 -247.91814 45 13056 0 1155.5188 -75286.049 0 -75286.049 196218.19 2417.6266 824.85874 224.07102 1027.0902 -197.76332 -248.13277 46 13056 0 1154.0814 -75286.066 0 -75286.066 196218.19 2419.9805 819.06514 223.19858 1026.9419 -196.48732 -249.6108 47 13056 0 1151.7002 -75286.08 0 -75286.08 196218.19 2420.8911 811.00522 223.20435 1028.1916 -195.53121 -253.77154 48 13056 0 1151.3554 -75286.091 0 -75286.091 196218.19 2419.4489 811.99081 222.62664 1028.5029 -196.44762 -254.18764 49 13056 0 1149.9347 -75286.103 0 -75286.103 196218.19 2415.4082 813.1079 221.2879 1027.8042 -197.0246 -250.80244 50 13056 0 1149.2252 -75286.116 0 -75286.116 196218.19 2412.2939 814.33557 221.04612 1027.4484 -196.59655 -246.38049 51 13056 0 1151.542 -75286.132 0 -75286.132 196218.19 2417.1423 815.17254 222.31105 1025.7499 -195.92395 -242.55891 52 13056 0 1144.2037 -75286.148 0 -75286.148 196218.19 2407.4857 808.21994 216.90548 1026.0551 -196.21653 -243.89276 53 13056 0 1140.5104 -75286.162 0 -75286.162 196218.19 2403.8475 803.07597 214.60779 1026.5446 -196.52869 -243.20602 54 13056 0 1144.2905 -75286.168 0 -75286.168 196218.19 2409.8195 805.82895 217.22288 1026.9128 -196.59595 -243.88223 55 13056 0 1142.8814 -75286.171 0 -75286.171 196218.19 2408.2875 803.13235 217.22427 1027.9731 -196.94371 -246.46653 56 13056 0 1144.0758 -75286.175 0 -75286.175 196218.19 2411.4687 802.47762 218.2811 1028.564 -196.83938 -249.24995 57 13056 0 1144.5516 -75286.178 0 -75286.178 196218.19 2409.9856 806.07761 217.59152 1028.3327 -196.36557 -249.34694 58 13056 0 1141.0889 -75286.184 0 -75286.184 196218.19 2405.2266 803.84086 214.19939 1027.5706 -197.00035 -249.56668 59 13056 0 1137.3356 -75286.195 0 -75286.195 196218.19 2402.5071 796.63143 212.86839 1027.6106 -197.4864 -249.83837 60 13056 0 1139.6825 -75286.202 0 -75286.202 196218.19 2403.3323 800.29901 215.41626 1027.8403 -197.52226 -250.44941 61 13056 0 1143.7137 -75286.207 0 -75286.207 196218.19 2410.3524 802.09688 218.6917 1027.9078 -197.51324 -251.43286 62 13056 0 1142.1289 -75286.214 0 -75286.214 196218.19 2408.7641 800.09037 217.53223 1028.5684 -197.42767 -251.95334 63 13056 0 1138.8963 -75286.22 0 -75286.22 196218.19 2403.4123 798.42701 214.84973 1029.009 -196.25153 -251.59427 64 13056 0 1137.6182 -75286.224 0 -75286.224 196218.19 2405.0717 794.06534 213.71762 1028.2708 -196.31073 -250.23542 65 13056 0 1136.0649 -75286.227 0 -75286.227 196218.19 2403.5117 792.28356 212.39953 1027.5714 -196.246 -247.58495 66 13056 0 1133.1708 -75286.234 0 -75286.234 196218.19 2396.1877 792.8652 210.45952 1027.6849 -196.27026 -246.63222 67 13056 0 1131.0694 -75286.247 0 -75286.247 196218.19 2395.0742 789.04086 209.09308 1027.2915 -196.71745 -246.252 68 13056 0 1135.0187 -75286.258 0 -75286.258 196218.19 2402.5693 790.78053 211.70627 1026.7926 -196.9586 -246.72747 69 13056 0 1135.5505 -75286.268 0 -75286.268 196218.19 2400.9573 792.39351 213.30068 1028.2136 -195.62221 -249.25597 70 13056 0 1129.9985 -75286.28 0 -75286.28 196218.19 2396.0935 783.99809 209.90392 1029.1689 -194.71848 -251.99943 71 13056 0 1126.022 -75286.297 0 -75286.297 196218.19 2393.4295 779.61439 205.02213 1029.449 -196.07293 -253.74804 72 13056 0 1127.3309 -75286.306 0 -75286.306 196218.19 2393.5344 782.41321 206.04502 1029.6926 -196.69022 -252.89311 73 13056 0 1127.8365 -75286.309 0 -75286.309 196218.19 2394.8286 781.00462 207.67631 1028.7053 -196.86566 -251.05477 74 13056 0 1128.6655 -75286.311 0 -75286.311 196218.19 2394.5463 783.09827 208.35181 1028.1767 -196.75574 -249.90095 75 13056 0 1128.4651 -75286.313 0 -75286.313 196218.19 2393.8805 783.91724 207.59762 1028.3579 -196.69886 -250.13483 76 13056 0 1127.3977 -75286.314 0 -75286.314 196218.19 2393.3407 781.91703 206.9354 1028.4799 -196.55086 -250.27305 77 13056 0 1126.2137 -75286.316 0 -75286.316 196218.19 2390.6967 782.12484 205.81969 1028.939 -196.14669 -250.73776 78 13056 0 1117.8279 -75286.33 0 -75286.33 196218.19 2386.6443 767.30142 199.53816 1029.1029 -193.31985 -254.42149 79 13056 0 1106.6302 -75286.35 0 -75286.35 196218.19 2375.2579 751.82673 192.80595 1029.6983 -192.57222 -256.90436 80 13056 0 1107.3102 -75286.393 0 -75286.393 196218.19 2373.1856 755.55887 193.18619 1028.9742 -196.50599 -254.43188 81 13056 0 1109.1631 -75286.401 0 -75286.401 196218.19 2377.1051 755.77782 194.6065 1028.7575 -196.54212 -254.25528 82 13056 0 1112.9334 -75286.408 0 -75286.408 196218.19 2378.3746 763.1687 197.25689 1029.0026 -197.40667 -253.77188 83 13056 0 1113.1972 -75286.411 0 -75286.411 196218.19 2379.856 762.25714 197.47832 1029.0636 -197.77558 -253.04309 84 13056 0 1113.4949 -75286.415 0 -75286.415 196218.19 2379.0434 764.29852 197.1429 1029.0027 -197.9674 -252.48542 85 13056 0 1113.9508 -75286.417 0 -75286.417 196218.19 2381.1559 763.37666 197.31978 1028.6132 -198.26914 -251.91479 86 13056 0 1113.9016 -75286.42 0 -75286.42 196218.19 2379.8285 764.38366 197.49264 1028.9156 -197.77994 -251.47176 87 13056 0 1114.0696 -75286.423 0 -75286.423 196218.19 2381.4623 763.42252 197.32395 1028.681 -196.55265 -250.73633 88 13056 0 1113.7386 -75286.427 0 -75286.427 196218.19 2380.0254 765.1952 195.99531 1029.1709 -195.84081 -249.70904 89 13056 0 1107.5193 -75286.436 0 -75286.436 196218.19 2375.9132 754.9522 191.69256 1028.316 -196.98815 -248.77726 90 13056 0 1106.1653 -75286.445 0 -75286.445 196218.19 2373.6542 754.746 190.09565 1028.4129 -196.26882 -248.52967 91 13056 0 1104.7076 -75286.462 0 -75286.462 196218.19 2376.6291 750.2409 187.25295 1026.2718 -195.09021 -246.68623 92 13056 0 1097.3149 -75286.483 0 -75286.483 196218.19 2366.9089 743.86035 181.17557 1025.5941 -196.24666 -246.50691 93 13056 0 1092.669 -75286.504 0 -75286.504 196218.19 2359.957 739.11784 178.93226 1027.5069 -197.11692 -250.18249 94 13056 0 1093.8114 -75286.521 0 -75286.521 196218.19 2361.9131 740.66532 178.85586 1029.2759 -195.99004 -251.80137 95 13056 0 1094.3078 -75286.528 0 -75286.528 196218.19 2360.508 742.53305 179.8822 1029.5705 -195.57934 -251.13848 96 13056 0 1094.6716 -75286.532 0 -75286.532 196218.19 2362.1074 741.06633 180.84101 1028.6948 -195.83013 -251.62892 97 13056 0 1094.0561 -75286.536 0 -75286.536 196218.19 2362.7777 739.08521 180.30549 1028.3839 -196.49507 -253.13055 98 13056 0 1093.5042 -75286.537 0 -75286.537 196218.19 2361.1608 739.43768 179.91425 1028.9097 -196.62108 -253.3962 99 13056 0 1093.197 -75286.538 0 -75286.538 196218.19 2360.7405 738.87258 179.9779 1029.1501 -196.20247 -252.68145 100 13056 0 1093.5278 -75286.541 0 -75286.541 196218.19 2360.4445 738.82415 181.3146 1030.3721 -197.05033 -254.00541 101 13056 0 1093.5074 -75286.542 0 -75286.542 196218.19 2361.6355 736.97158 181.91519 1030.2744 -197.27313 -254.55513 102 13056 0 1093.1484 -75286.544 0 -75286.544 196218.19 2361.4935 736.19709 181.75452 1029.9369 -197.02678 -253.96999 103 13056 0 1093.7789 -75286.544 0 -75286.544 196218.19 2362.3635 736.80042 182.17293 1029.8505 -196.61977 -254.07739 104 13056 0 1092.872 -75286.545 0 -75286.545 196218.19 2361.4466 735.62424 181.54496 1029.8011 -196.97585 -253.42777 105 13056 0 1092.9358 -75286.546 0 -75286.546 196218.19 2361.2985 736.32075 181.1882 1029.745 -196.75082 -252.6197 106 13056 0 1092.9549 -75286.548 0 -75286.548 196218.19 2362.5591 735.31024 180.99544 1029.7263 -196.74462 -252.60313 107 13056 0 1091.4396 -75286.551 0 -75286.551 196218.19 2361.5264 733.05009 179.74237 1029.7332 -196.6551 -252.08279 108 13056 0 1089.7567 -75286.554 0 -75286.554 196218.19 2359.2751 731.65127 178.34356 1029.6502 -196.94734 -250.57106 109 13056 0 1088.6965 -75286.558 0 -75286.558 196218.19 2359.3456 729.32349 177.42054 1029.3361 -198.32772 -250.37763 110 13056 0 1089.4185 -75286.561 0 -75286.561 196218.19 2360.0905 730.07581 178.0892 1029.4667 -197.62135 -251.35961 111 13056 0 1089.3573 -75286.562 0 -75286.562 196218.19 2359.3824 730.54405 178.14541 1029.7194 -197.24579 -251.66651 112 13056 0 1089.7528 -75286.562 0 -75286.562 196218.19 2359.9959 730.94162 178.3207 1029.6405 -197.22939 -252.0767 113 13056 0 1089.9219 -75286.564 0 -75286.564 196218.19 2359.8001 731.60082 178.36459 1029.726 -197.25179 -252.42646 114 13056 0 1088.9914 -75286.564 0 -75286.564 196218.19 2358.5068 730.457 178.01044 1029.9548 -197.86625 -252.83707 115 13056 0 1089.0178 -75286.565 0 -75286.565 196218.19 2358.9337 730.09777 178.02204 1029.7866 -197.84843 -252.99822 116 13056 0 1090.0264 -75286.565 0 -75286.565 196218.19 2360.1572 731.33927 178.58262 1029.701 -197.52235 -252.83964 117 13056 0 1089.4327 -75286.566 0 -75286.566 196218.19 2359.5394 730.36691 178.39177 1029.8171 -197.19648 -252.85815 118 13056 0 1087.7312 -75286.568 0 -75286.568 196218.19 2357.8957 728.2584 177.03957 1029.7459 -197.94856 -253.56843 119 13056 0 1087.9666 -75286.571 0 -75286.571 196218.19 2358.0804 728.99367 176.82571 1030.2662 -197.5172 -253.20783 120 13056 0 1086.0696 -75286.574 0 -75286.574 196218.19 2357.4215 724.86982 175.91757 1029.7041 -197.73895 -252.71141 121 13056 0 1084.2901 -75286.577 0 -75286.577 196218.19 2356.3362 721.52924 175.00484 1029.6555 -197.76682 -252.86785 122 13056 0 1084.7282 -75286.581 0 -75286.581 196218.19 2356.0037 723.11165 175.06929 1030.3597 -196.79917 -253.70251 123 13056 0 1086.081 -75286.583 0 -75286.583 196218.19 2357.5896 724.93613 175.7172 1030.035 -196.38577 -253.72833 124 13056 0 1085.7223 -75286.584 0 -75286.584 196218.19 2356.9511 724.84793 175.36779 1030.2722 -196.51962 -253.80727 125 13056 0 1085.2687 -75286.585 0 -75286.585 196218.19 2355.7561 724.8879 175.16198 1030.7249 -196.66092 -253.65775 126 13056 0 1085.0535 -75286.585 0 -75286.585 196218.19 2355.8642 724.3274 174.96881 1030.4771 -197.02136 -253.66633 127 13056 0 1085.2643 -75286.586 0 -75286.586 196218.19 2356.4879 724.2296 175.07552 1030.2879 -196.92181 -253.70491 128 13056 0 1085.4061 -75286.586 0 -75286.586 196218.19 2356.4844 724.5135 175.22028 1030.3954 -196.70552 -253.64986 129 13056 0 1085.7969 -75286.586 0 -75286.586 196218.19 2357.1288 724.83281 175.42924 1030.0771 -196.74485 -253.62966 130 13056 0 1085.3675 -75286.588 0 -75286.588 196218.19 2357.278 724.09926 174.72514 1029.6075 -196.71441 -253.29954 131 13056 0 1084.6919 -75286.59 0 -75286.59 196218.19 2356.1854 723.80306 174.08723 1029.9278 -197.01044 -253.13863 132 13056 0 1083.9845 -75286.591 0 -75286.591 196218.19 2355.5388 722.96606 173.44857 1029.8122 -197.53189 -253.15705 133 13056 0 1083.479 -75286.592 0 -75286.592 196218.19 2354.9667 722.38028 173.09016 1029.9898 -197.77651 -253.19977 134 13056 0 1083.7474 -75286.592 0 -75286.592 196218.19 2355.4272 722.42505 173.38988 1030.0288 -197.33736 -253.19022 135 13056 0 1083.9441 -75286.593 0 -75286.593 196218.19 2355.7335 722.55623 173.54249 1029.9199 -197.32708 -253.22892 136 13056 0 1082.5482 -75286.594 0 -75286.594 196218.19 2353.7609 721.43516 172.44852 1030.3182 -197.72032 -253.2222 137 13056 0 1082.3714 -75286.595 0 -75286.595 196218.19 2354.0288 720.81885 172.26663 1030.2292 -197.99002 -253.31805 138 13056 0 1082.9687 -75286.595 0 -75286.595 196218.19 2354.8671 721.00456 173.03444 1030.3061 -197.41749 -253.4296 139 13056 0 1083.1287 -75286.596 0 -75286.596 196218.19 2355.2182 721.01247 173.15549 1030.1449 -197.17713 -253.40912 140 13056 0 1082.4755 -75286.596 0 -75286.596 196218.19 2354.3498 720.56186 172.51499 1030.4178 -197.50718 -253.51903 141 13056 0 1082.5071 -75286.597 0 -75286.597 196218.19 2354.4023 720.62128 172.49776 1030.3291 -197.85968 -253.69643 142 13056 0 1082.8596 -75286.598 0 -75286.598 196218.19 2354.8744 720.72646 172.97808 1030.5327 -197.73063 -253.69518 143 13056 0 1083.2518 -75286.599 0 -75286.599 196218.19 2355.7146 720.94264 173.09816 1029.9935 -197.28101 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148.67757 1034.8124 -197.66665 -254.12178 400 13056 0 1056.6511 -75286.663 0 -75286.663 196218.19 2338.4876 682.7891 148.67671 1034.8161 -197.66647 -254.12117 401 13056 0 1056.6515 -75286.663 0 -75286.663 196218.19 2338.4904 682.78864 148.67549 1034.8149 -197.66863 -254.12391 402 13056 0 1056.6506 -75286.663 0 -75286.663 196218.19 2338.4892 682.78822 148.67445 1034.8158 -197.66978 -254.12592 403 13056 0 1056.6506 -75286.663 0 -75286.663 196218.19 2338.4877 682.78907 148.67509 1034.8157 -197.6703 -254.12581 404 13056 0 1056.6502 -75286.663 0 -75286.663 196218.19 2338.4882 682.78796 148.67449 1034.8163 -197.67109 -254.12719 405 13056 0 1056.6512 -75286.663 0 -75286.663 196218.19 2338.4905 682.78779 148.67525 1034.8146 -197.67168 -254.12739 406 13056 0 1056.6477 -75286.663 0 -75286.663 196218.19 2338.4843 682.78461 148.67429 1034.8171 -197.6732 -254.12942 407 13056 0 1056.649 -75286.663 0 -75286.663 196218.19 2338.4904 682.78276 148.67388 1034.8147 -197.67458 -254.13067 408 13056 0 1056.6414 -75286.663 0 -75286.663 196218.19 2338.4769 682.77654 148.67092 1034.8204 -197.67714 -254.12946 409 13056 0 1056.6396 -75286.663 0 -75286.663 196218.19 2338.4755 682.77373 148.66975 1034.8208 -197.67853 -254.1298 410 13056 0 1056.6413 -75286.663 0 -75286.663 196218.19 2338.4805 682.77352 148.66986 1034.8186 -197.67864 -254.13061 411 13056 0 1056.6418 -75286.663 0 -75286.663 196218.19 2338.4834 682.77239 148.66955 1034.8174 -197.67866 -254.13104 412 13056 0 1056.6405 -75286.663 0 -75286.663 196218.19 2338.4818 682.77079 148.66899 1034.818 -197.67843 -254.13078 413 13056 0 1056.6414 -75286.663 0 -75286.663 196218.19 2338.4844 682.77082 148.66899 1034.8168 -197.67808 -254.13112 414 13056 0 1056.6403 -75286.663 0 -75286.663 196218.19 2338.4828 682.7703 148.66775 1034.8185 -197.67672 -254.12965 415 13056 0 1056.6413 -75286.663 0 -75286.663 196218.19 2338.4844 682.77182 148.66756 1034.8174 -197.67537 -254.12906 416 13056 0 1056.6383 -75286.663 0 -75286.663 196218.19 2338.4807 682.77018 148.66399 1034.8201 -197.67329 -254.12728 417 13056 0 1056.639 -75286.663 0 -75286.663 196218.19 2338.4837 682.77019 148.66301 1034.8178 -197.67165 -254.12585 418 13056 0 1056.632 -75286.663 0 -75286.663 196218.19 2338.4738 682.76463 148.65741 1034.8243 -197.66847 -254.12463 419 13056 0 1056.631 -75286.663 0 -75286.663 196218.19 2338.4736 682.76364 148.65564 1034.8244 -197.66704 -254.12376 420 13056 0 1056.6334 -75286.663 0 -75286.663 196218.19 2338.4782 682.76534 148.65661 1034.8214 -197.66733 -254.12359 421 13056 0 1056.636 -75286.663 0 -75286.663 196218.19 2338.4828 682.76758 148.65761 1034.8178 -197.66984 -254.12468 422 13056 0 1056.6332 -75286.663 0 -75286.663 196218.19 2338.4772 682.76599 148.65639 1034.8211 -197.67114 -254.12622 423 13056 0 1056.6323 -75286.663 0 -75286.663 196218.19 2338.4756 682.76489 148.65646 1034.8225 -197.67014 -254.12672 424 13056 0 1056.6323 -75286.663 0 -75286.663 196218.19 2338.4756 682.76489 148.65646 1034.8225 -197.67014 -254.12672 Loop time of 212.304 on 2 procs for 424 steps with 13056 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -75278.0721980759 -75286.6628834619 -75286.6628834619 Force two-norm initial, final = 10.366149 0.00056932551 Force max component initial, final = 0.82625287 4.6856884e-05 Final line search alpha, max atom move = 0.03125 1.4642776e-06 Iterations, force evaluations = 424 2095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.07 | 209.05 | 211.03 | 13.7 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0292 | 3.0111 | 4.993 | 114.2 | 1.42 Output | 0.040122 | 0.045497 | 0.050872 | 2.5 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1966 | | | 0.09 Nlocal: 6528 ave 6528 max 6528 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6183.5 ave 6184 max 6183 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: 274136 ave 274144 max 274128 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 548272 Ave neighs/atom = 41.993873 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 30 44 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 424 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) = 6.253 | 6.253 | 6.253 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 424 13056 0 1056.6323 -75286.663 0 -75286.663 196218.19 2338.4756 682.76489 148.65646 1034.8225 -197.67014 -254.12672 425 13056 0 669.82657 -75286.699 0 -75286.699 196244.79 1863.7715 325.70078 -179.99256 1036.4147 -23.301002 -111.59664 426 13056 0 362.34969 -75286.724 0 -75286.724 196265.95 1456.737 52.532124 -422.22007 1038.5775 12.672986 -50.42926 427 13056 0 149.33455 -75286.746 0 -75286.746 196280.59 1128.6801 -121.11825 -559.55825 1040.3204 5.7268373 -23.371265 428 13056 0 35.594259 -75286.767 0 -75286.767 196288.37 883.22193 -190.64358 -585.79557 1040.2565 2.3941516 -7.5132195 429 13056 0 0.30037658 -75286.788 0 -75286.788 196290.72 703.79804 -178.81827 -524.07864 1036.2536 0.76988984 -1.8161275 430 13056 0 -0.95240736 -75286.809 0 -75286.809 196290.72 554.60936 -133.43998 -424.0266 1025.4307 0.80841467 -0.74666718 431 13056 0 -0.46556122 -75286.825 0 -75286.825 196290.61 437.34988 -97.604282 -341.14228 1008.1533 0.11725103 -0.83519044 432 13056 0 -0.46596761 -75286.839 0 -75286.839 196290.55 345.51351 -71.42087 -275.49054 985.92258 1.0302992 -0.059771669 433 13056 0 -0.3970833 -75286.85 0 -75286.85 196290.49 273.86634 -51.956789 -223.1008 959.84037 -0.95166795 -0.86680626 434 13056 0 -0.37704912 -75286.86 0 -75286.86 196290.43 217.77113 -37.610604 -181.29167 930.69416 2.6285064 1.1507794 435 13056 0 -0.35922538 -75286.869 0 -75286.869 196290.38 174.1649 -27.068676 -148.1739 899.17144 -4.7553087 -2.5334244 436 13056 0 -0.34278449 -75286.877 0 -75286.877 196290.33 139.90131 -19.373768 -121.5559 865.65513 10.690671 5.5367602 437 13056 0 -0.33704863 -75286.885 0 -75286.885 196290.28 114.0249 -13.825661 -101.21039 830.78499 -23.871257 -12.242921 438 13056 0 -0.29546111 -75286.891 0 -75286.891 196290.23 92.272995 -9.7672895 -83.392089 794.3609 55.426471 28.768021 439 13056 0 -0.31681512 -75286.898 0 -75286.898 196290.19 77.142606 -6.6972393 -71.395812 757.88342 -68.443944 -35.198239 440 13056 0 -0.30480145 -75286.905 0 -75286.905 196290.14 61.736492 -4.2597836 -58.391113 720.14871 8.3068436 4.4988157 441 13056 0 -0.26605683 -75286.911 0 -75286.911 196290.1 53.779874 -3.1576598 -51.420385 681.59422 -21.22078 -10.769626 442 13056 0 -0.23233951 -75286.916 0 -75286.916 196290.06 45.922304 -2.3903193 -44.229003 642.27175 63.45322 33.026775 443 13056 0 -0.26169528 -75286.921 0 -75286.921 196290.02 42.039155 -1.870398 -40.953843 603.44318 -61.519499 -31.625475 444 13056 0 -0.23661645 -75286.926 0 -75286.926 196289.98 36.196408 -1.3960128 -35.510245 563.86055 -9.1278791 -4.5171687 445 13056 0 -0.16282817 -75286.931 0 -75286.931 196289.93 32.459248 -1.1804803 -31.767252 523.88887 36.614041 19.132883 446 13056 0 -0.18472811 -75286.934 0 -75286.934 196289.9 31.675982 -1.0740807 -31.156086 484.48221 -103.79593 -53.575634 447 13056 0 -0.21026538 -75286.938 0 -75286.938 196289.86 28.517111 -0.98699681 -28.16091 444.50617 -86.397912 -44.569208 448 13056 0 -0.199846 -75286.939 0 -75286.939 196289.85 26.739256 -0.97590365 -26.36289 437.62284 3.7320323 2.1122494 449 13056 0 -0.063116216 -75286.943 0 -75286.943 196289.81 24.513244 -0.74980602 -23.952787 397.63977 -4.3932122 -2.1680245 450 13056 0 -0.28918398 -75286.946 0 -75286.946 196289.79 21.315428 -0.87678376 -21.306196 357.51597 26.821983 14.108933 451 13056 0 -0.086858613 -75286.947 0 -75286.947 196289.75 21.488853 -0.64024474 -21.109184 337.75017 -51.350501 -26.515001 452 13056 0 0.16321953 -75286.95 0 -75286.95 196289.7 18.710621 -0.3021938 -17.918769 297.58553 -15.903521 -8.2448052 453 13056 0 -0.36930133 -75286.951 0 -75286.951 196289.72 15.761459 -0.77094639 -16.098417 277.3264 59.466264 31.060218 454 13056 0 -0.89915281 -75286.953 0 -75286.953 196289.72 13.347904 -1.2432747 -14.802088 237.3591 22.149859 11.885497 455 13056 0 0.20661511 -75286.954 0 -75286.954 196289.64 14.8562 -0.12876189 -14.107592 227.55509 -43.661294 -22.664149 456 13056 0 2.8029639 -75286.955 0 -75286.955 196289.42 15.199242 2.5434017 -9.3337518 187.53349 -58.194153 -31.157029 457 13056 0 1.0620619 -75286.956 0 -75286.956 196289.54 11.520611 0.8252739 -9.1596998 178.41313 31.923192 16.21197 458 13056 0 -6.8584344 -75286.956 0 -75286.956 196290.05 0.21726325 -6.9963111 -13.796255 138.09371 90.155846 49.190902 459 13056 0 -9.3310522 -75286.958 0 -75286.958 196290.19 -3.3077929 -9.4478947 -15.237469 98.204286 0.65656724 3.6370559 460 13056 0 51.296304 -75286.958 0 -75286.958 196285.98 56.231635 51.24383 46.413447 78.594356 -14.140279 -24.267187 461 13056 0 33.275693 -75286.959 0 -75286.959 196287.2 34.855933 33.253203 31.717943 38.189843 44.466607 9.8516935 462 13056 0 -9.1009787 -75286.959 0 -75286.959 196290.1 -9.7180033 -9.1304024 -8.4545303 -2.1989152 31.607728 16.131706 463 13056 0 -6.1653022 -75286.959 0 -75286.959 196289.89 -6.4272312 -6.1985569 -5.8701186 -2.1077324 9.1768565 4.5656951 464 13056 0 -2.733604 -75286.959 0 -75286.959 196289.66 -2.8174933 -2.7627674 -2.6205515 -2.0325265 -2.0210844 -1.1429585 465 13056 0 -1.1234814 -75286.959 0 -75286.959 196289.54 -1.2022474 -1.1482829 -1.019914 -1.9993161 -2.2347572 -1.2004081 466 13056 0 -0.73274854 -75286.959 0 -75286.959 196289.52 -0.83267 -0.75521481 -0.61036081 -1.9836833 -0.82767568 -0.45566674 467 13056 0 -0.44958564 -75286.959 0 -75286.959 196289.5 -0.55959372 -0.46970449 -0.31945872 -1.9613753 -0.12335721 -0.079948012 468 13056 0 0.69816423 -75286.959 0 -75286.959 196289.42 0.5830105 0.69089877 0.82058344 -1.8049628 0.577681 0.32301587 469 13056 0 2.2830812 -75286.959 0 -75286.959 196289.31 2.212155 2.3175889 2.3194997 -1.1711633 -0.74962506 -0.31387875 470 13056 0 -0.83628381 -75286.959 0 -75286.959 196289.53 -0.82789037 -0.67841116 -1.0025499 1.3305947 0.7274757 0.35134965 471 13056 0 -0.91487883 -75286.959 0 -75286.959 196289.53 -0.85284771 -0.75441754 -1.1373712 1.9619373 -0.30466394 -0.18803544 472 13056 0 0.98309216 -75286.959 0 -75286.959 196289.4 1.1105037 1.073073 0.76569982 2.5942718 -0.08044647 -0.0085201185 473 13056 0 -2.0964756 -75286.959 0 -75286.959 196289.62 -1.8515906 -2.2766388 -2.1611973 3.2212476 1.4746426 0.69976428 474 13056 0 -9.7987696 -75286.959 0 -75286.959 196290.15 -8.9431641 -11.073723 -9.3794217 5.7642692 -0.88083256 -0.77654381 475 13056 0 -9.3951526 -75286.959 0 -75286.959 196290.13 -7.4910487 -12.518703 -8.1757058 10.860433 -2.4254694 -1.566422 476 13056 0 -2.5416492 -75286.959 0 -75286.959 196289.66 -0.71896365 -5.5023106 -1.4036733 11.490646 1.2129094 0.54985469 477 13056 0 1.2216931 -75286.959 0 -75286.959 196289.4 2.8138038 -1.1223396 1.9736153 11.286227 -0.4863638 -0.21016623 478 13056 0 0.083039441 -75286.959 0 -75286.959 196289.47 -0.15957112 1.811335 -1.4026456 8.6860673 3.1162986 1.6279092 479 13056 0 -1.0113438 -75286.959 0 -75286.959 196289.55 -2.5407626 3.7940908 -4.2873596 6.1287174 -2.1357215 -1.1377122 480 13056 0 -0.91166697 -75286.959 0 -75286.959 196289.54 -4.0941041 7.4108822 -6.051779 1.0295366 -1.9435016 -1.0348263 481 13056 0 -0.3118977 -75286.959 0 -75286.959 196289.49 -3.1449284 7.01772 -4.8084847 0.77858911 0.87016994 0.44717157 482 13056 0 1.3986324 -75286.959 0 -75286.959 196289.38 1.0309242 2.6880087 0.47696426 0.48753734 -1.3280117 -0.64359865 483 13056 0 0.71252859 -75286.959 0 -75286.959 196289.42 0.81902722 0.72898066 0.5895779 0.42325519 0.33914654 0.19977325 484 13056 0 -0.32387504 -75286.959 0 -75286.959 196289.49 -0.042144875 -0.79700924 -0.13247101 0.38996813 0.15719293 0.070599529 485 13056 0 0.2021642 -75286.959 0 -75286.959 196289.46 0.40485631 -0.12581703 0.32745332 0.36783413 -0.53962787 -0.27419247 486 13056 0 4.3083002 -75286.959 0 -75286.959 196289.17 3.3281492 5.9407525 3.6559988 0.041612937 0.063533948 0.17756753 487 13056 0 2.1382779 -75286.959 0 -75286.959 196289.32 -0.36822084 6.2745474 0.50850703 -0.52772289 0.68754118 0.43379339 488 13056 0 -0.94390869 -75286.959 0 -75286.959 196289.54 -2.9867323 2.4273364 -2.2723302 -0.61407662 -1.1932448 -0.64709403 489 13056 0 -4.0890815 -75286.959 0 -75286.959 196289.75 -4.8948966 -2.8868386 -4.4855092 -0.74591667 -0.11251749 -0.19212613 490 13056 0 -0.50061805 -75286.959 0 -75286.959 196289.51 -0.67617963 -0.37793544 -0.44773908 -0.76917696 0.60706289 0.29906581 491 13056 0 0.032219738 -75286.959 0 -75286.959 196289.47 -0.073210109 0.064733224 0.1051361 -0.75594067 -0.090260903 -0.046029082 492 13056 0 4.4724526 -75286.959 0 -75286.959 196289.16 5.6127897 3.1859961 4.618572 0.38130276 1.367568 0.85898461 493 13056 0 4.1137555 -75286.959 0 -75286.959 196289.19 7.3880071 0.72545654 4.2278028 2.7036025 -2.0357306 -0.92684924 494 13056 0 -1.3225388 -75286.959 0 -75286.959 196289.57 3.3236277 -6.0156029 -1.2756413 5.0681734 -0.11348222 -0.11314511 495 13056 0 2.3152027 -75286.959 0 -75286.959 196289.32 2.8303985 2.5263788 1.5888307 6.4767443 2.9589528 1.6148164 496 13056 0 2.7900181 -75286.959 0 -75286.959 196289.29 1.014279 5.736562 1.6192134 7.1523062 0.25163671 0.22982511 497 13056 0 -3.693815 -75286.959 0 -75286.959 196289.73 -4.4431213 -2.2113844 -4.4269394 6.550052 -1.0933148 -0.68289482 498 13056 0 -5.0476815 -75286.959 0 -75286.959 196289.83 -4.7850239 -5.0563951 -5.3016254 5.836627 0.34895818 0.0201283 499 13056 0 2.7110581 -75286.959 0 -75286.959 196289.29 3.523524 1.9472468 2.6624034 5.1754985 -0.12413023 0.024314862 500 13056 0 6.9529427 -75286.959 0 -75286.959 196288.99 8.9880111 4.4968706 7.3739465 -0.0013304998 0.64815607 0.55594352 501 13056 0 0.85328434 -75286.959 0 -75286.959 196289.41 2.7903401 -1.4931973 1.2627102 -1.2648783 -0.68509463 -0.33498573 502 13056 0 -0.40877467 -75286.959 0 -75286.959 196289.5 1.1098914 -2.2622936 -0.073921822 -1.2867501 0.67782265 0.33431677 503 13056 0 -1.6845894 -75286.959 0 -75286.959 196289.59 -1.2383625 -2.2058592 -1.6095465 -1.2064792 0.49206318 0.19993354 504 13056 0 -0.65981447 -75286.959 0 -75286.959 196289.52 -0.31542073 -1.0499623 -0.61406034 -1.1674998 -0.20007843 -0.12678739 505 13056 0 0.38603078 -75286.959 0 -75286.959 196289.45 0.60145925 0.1287873 0.4278458 -1.1020655 0.20492306 0.11768951 506 13056 0 1.2152498 -75286.959 0 -75286.959 196289.39 0.84199669 1.5946126 1.2091401 -0.7100056 -1.033154 -0.4978388 507 13056 0 1.7390696 -75286.959 0 -75286.959 196289.35 -0.82170285 4.3879905 1.6509213 0.81234726 -0.83943847 -0.37376972 508 13056 0 0.47379301 -75286.959 0 -75286.959 196289.44 -1.9092951 2.8952679 0.43540624 0.87746295 0.55193209 0.30915214 509 13056 0 -1.4364935 -75286.959 0 -75286.959 196289.57 -2.8814375 -0.026984557 -1.4010586 0.81794551 -0.056371728 -0.070134999 510 13056 0 0.719161 -75286.959 0 -75286.959 196289.43 0.17719399 1.1869011 0.79338791 0.68333977 -0.005983641 0.021835071 511 13056 0 -1.0614441 -75286.959 0 -75286.959 196289.55 -0.53473957 -1.6342078 -1.0153849 0.4332115 0.052099523 -0.0083375574 512 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0.84194493 0.91968646 1.0602113 798 13056 0 0.36877923 -75286.96 0 -75286.96 196289.6 1.6803682 -2.1693143 1.5952838 0.70649181 -0.58044851 -0.081628982 799 13056 0 -1.6327184 -75286.96 0 -75286.96 196289.74 -1.2378541 -2.3910458 -1.2692555 0.46222052 0.16815022 -0.70430639 800 13056 0 -0.2716519 -75286.96 0 -75286.96 196289.65 -0.44242735 0.098394481 -0.47092283 0.30912019 0.30247801 -0.043143302 801 13056 0 -0.12063686 -75286.96 0 -75286.96 196289.64 -0.26858604 0.21426261 -0.30758715 0.30286343 -0.020367372 -0.10621192 802 13056 0 0.17770729 -75286.96 0 -75286.96 196289.62 0.11030725 0.3478228 0.074991836 0.27746665 0.062238713 0.16224104 803 13056 0 -0.055776577 -75286.96 0 -75286.96 196289.63 0.031168073 -0.19140531 -0.0070924971 0.22644016 -0.3918644 -0.21765576 804 13056 0 -0.90841457 -75286.96 0 -75286.96 196289.69 -0.23364068 -2.2837485 -0.20785449 -0.02129723 0.071610214 -0.56004678 805 13056 0 0.15700806 -75286.96 0 -75286.96 196289.62 1.2377014 -2.08487 1.3181928 -0.34402983 0.64319565 0.34726948 806 13056 0 1.0549726 -75286.96 0 -75286.96 196289.56 2.2609327 -1.425402 2.3293873 -0.6598209 -0.74770388 0.24334838 807 13056 0 -0.27871619 -75286.96 0 -75286.96 196289.65 -1.4854513 1.5163716 -0.8670689 -5.6625541 -1.0725389 1.0397465 808 13056 0 -0.12496657 -75286.96 0 -75286.96 196289.63 -1.4053416 1.7036925 -0.67325065 -5.9589996 0.87455577 0.59570181 809 13056 0 0.22676566 -75286.96 0 -75286.96 196289.61 -0.77019759 1.4928191 -0.042324495 -5.9667659 -0.12159608 -1.633466 810 13056 0 0.22952393 -75286.96 0 -75286.96 196289.61 1.7209009 -3.3448891 2.31256 -4.7527024 0.067192167 1.4958761 811 13056 0 -1.1747612 -75286.96 0 -75286.96 196289.71 1.1542675 -6.0914249 1.4128737 -2.1535632 -2.9536483 -5.003524 812 13056 0 -1.9186573 -75286.96 0 -75286.96 196289.77 0.90175693 -7.5847581 0.92702917 0.40938012 -1.9172893 -7.5171792 813 13056 0 -0.63610629 -75286.96 0 -75286.96 196289.68 1.8622659 -5.6300567 1.859472 1.6058166 3.6885759 -0.75108749 814 13056 0 0.54260233 -75286.96 0 -75286.96 196289.6 2.5580809 -3.2641193 2.3338454 2.1943545 0.86822529 1.8195061 815 13056 0 0.25739819 -75286.96 0 -75286.96 196289.62 2.0739665 -3.1228816 1.8211096 2.1717337 -0.32271842 0.50868738 816 13056 0 -0.28828608 -75286.96 0 -75286.96 196289.65 0.73405168 -2.1355805 0.5366706 2.0449609 0.81817702 -0.28024981 817 13056 0 -0.22146337 -75286.96 0 -75286.96 196289.65 0.11955433 -0.66642396 -0.11752049 1.8829474 -0.6630243 -0.95503244 818 13056 0 0.052215151 -75286.96 0 -75286.96 196289.63 -0.29245515 0.96623206 -0.51713145 1.6675926 -0.44314464 -0.18992625 819 13056 0 0.013977333 -75286.96 0 -75286.96 196289.63 -0.27446808 0.78762872 -0.47122864 1.627804 0.25142641 0.14430678 820 13056 0 -0.33667121 -75286.96 0 -75286.96 196289.66 0.39757532 -1.7077422 0.30015329 0.99868163 0.26632167 -0.10788904 821 13056 0 0.048129885 -75286.96 0 -75286.96 196289.63 0.7876427 -1.3271796 0.68392659 0.84096639 -0.42686713 -0.20241617 822 13056 0 0.62416874 -75286.96 0 -75286.96 196289.59 1.0944402 -0.25361208 1.0316781 0.5224679 -0.0061465333 0.43827248 823 13056 0 -0.24062231 -75286.96 0 -75286.96 196289.65 -0.047029706 -0.58719538 -0.087641838 0.37334523 -0.010298051 -0.13815444 824 13056 0 0.2632126 -75286.96 0 -75286.96 196289.62 0.14869093 0.5178462 0.12310067 0.23642867 0.21996093 0.18219384 825 13056 0 0.27594952 -75286.96 0 -75286.96 196289.61 -0.09509673 1.0533108 -0.13036548 0.082072104 -0.51772023 -0.11848676 826 13056 0 0.27594952 -75286.96 0 -75286.96 196289.61 -0.09509673 1.0533108 -0.13036548 0.082072104 -0.51772023 -0.11848676 Loop time of 296.584 on 2 procs for 402 steps with 13056 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 = -75286.6628834621 -75286.9601096183 -75286.9601096183 Force two-norm initial, final = 352.101 0.37072541 Force max component initial, final = 286.39257 0.33044333 Final line search alpha, max atom move = 2.13225e-07 7.045878e-08 Iterations, force evaluations = 402 2871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 284.71 | 289.33 | 293.94 | 27.1 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8399 | 6.4611 | 11.082 | 181.8 | 2.18 Output | 0.035641 | 0.040367 | 0.045093 | 2.4 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7565 | | | 0.26 Nlocal: 6528 ave 6536 max 6520 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6192.5 ave 6201 max 6184 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: 274296 ave 274640 max 273952 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 548592 Ave neighs/atom = 42.018382 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:08:29