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 (86.371199 128.91665 27.696426) with tilt (0 -0.44498116 0) 1 by 2 by 1 MPI processor grid reading atoms ... 20520 atoms reading velocities ... 20520 velocities read_data CPU = 0.079 seconds Changing box ... triclinic box = (0 0 0) to (86.371199 128.91665 27.696426) with tilt (0 -0.44498116 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_534993486058_001#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 27 40 9 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) = 11.51 | 11.51 | 11.51 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 20520 0 1311.1098 -118337.65 0 -118337.65 308390.98 2164.4913 942.05692 826.78123 862.69256 116.51475 176.06678 1 20520 0 1305.1262 -118340.79 0 -118340.79 308390.98 2188.355 947.27786 779.74576 897.05143 138.70294 218.47836 2 20520 0 1307.0872 -118342.32 0 -118342.32 308390.98 2193.2891 961.04981 766.92273 897.00346 141.91585 225.46988 3 20520 0 1309.939 -118342.82 0 -118342.82 308390.98 2197.0919 967.00007 765.72502 897.75773 146.35894 228.46496 4 20520 0 1310.6584 -118343.19 0 -118343.19 308390.98 2203.1218 971.50893 757.34443 901.51926 149.70861 231.123 5 20520 0 1314.4136 -118343.49 0 -118343.49 308390.98 2213.9001 978.78086 750.55998 907.31232 154.94077 236.58944 6 20520 0 1316.0182 -118343.7 0 -118343.7 308390.98 2221.8048 983.6132 742.63656 911.53563 159.41396 242.26016 7 20520 0 1313.4767 -118343.75 0 -118343.75 308390.98 2218.1703 980.51617 741.74364 910.43097 159.37416 242.82758 8 20520 0 1306.3088 -118343.86 0 -118343.86 308390.98 2207.0855 971.65525 740.18552 906.71677 161.02993 246.27371 9 20520 0 1305.2034 -118343.91 0 -118343.91 308390.98 2205.8802 970.72361 739.00656 907.05527 161.95123 246.70971 10 20520 0 1303.7849 -118343.99 0 -118343.99 308390.98 2204.7868 970.16252 736.40521 907.04075 163.67088 248.09449 11 20520 0 1302.2175 -118344.08 0 -118344.08 308390.98 2202.3443 969.144 735.16432 904.22632 166.69047 251.86989 12 20520 0 1299.9003 -118344.15 0 -118344.15 308390.98 2199.5002 967.26559 732.93511 902.02724 169.02728 255.57837 13 20520 0 1297.3823 -118344.21 0 -118344.21 308390.98 2198.2861 964.82615 729.03476 903.53531 168.99768 255.93138 14 20520 0 1295.1475 -118344.23 0 -118344.23 308390.98 2195.2025 962.00358 728.23634 903.23028 169.75856 256.99081 15 20520 0 1292.773 -118344.25 0 -118344.25 308390.98 2190.9888 958.77494 728.55535 901.82501 170.05574 257.65496 16 20520 0 1292.7301 -118344.27 0 -118344.27 308390.98 2190.799 958.69607 728.69535 901.57165 169.58757 256.99008 17 20520 0 1293.1391 -118344.28 0 -118344.28 308390.98 2191.7889 959.25921 728.36909 901.99494 169.08176 256.03597 18 20520 0 1293.6449 -118344.3 0 -118344.3 308390.98 2192.8178 959.70895 728.40785 902.11322 167.49968 253.82389 19 20520 0 1291.6674 -118344.34 0 -118344.34 308390.98 2189.4617 956.92361 728.61672 901.05408 167.28148 253.59253 20 20520 0 1289.9184 -118344.36 0 -118344.36 308390.98 2187.2675 954.83798 727.64978 901.06458 167.6911 254.20099 21 20520 0 1288.1559 -118344.37 0 -118344.37 308390.98 2184.6877 952.62274 727.15733 900.51009 168.01169 255.01733 22 20520 0 1286.3567 -118344.39 0 -118344.39 308390.98 2182.0194 950.39 726.66063 899.94239 168.58266 255.96564 23 20520 0 1286.2829 -118344.39 0 -118344.39 308390.98 2182.2856 950.44223 726.12088 900.24178 168.55642 255.75534 24 20520 0 1286.672 -118344.4 0 -118344.4 308390.98 2183.424 951.14573 725.44635 900.39543 168.11484 255.08624 25 20520 0 1286.9286 -118344.41 0 -118344.41 308390.98 2184.1861 951.67601 724.92386 900.33339 168.06448 254.80373 26 20520 0 1286.371 -118344.42 0 -118344.42 308390.98 2183.3066 951.00535 724.80094 900.19651 168.42514 255.26443 27 20520 0 1285.2694 -118344.43 0 -118344.43 308390.98 2181.8425 949.63482 724.33091 900.06684 168.7083 255.97225 28 20520 0 1284.0111 -118344.43 0 -118344.43 308390.98 2180.2609 948.08714 723.6853 899.98045 169.19999 256.84098 29 20520 0 1283.785 -118344.44 0 -118344.44 308390.98 2180.0879 947.871 723.39596 899.96489 169.27493 256.784 30 20520 0 1283.9069 -118344.45 0 -118344.45 308390.98 2180.471 948.14459 723.10502 899.68167 168.78386 256.05091 31 20520 0 1284.1199 -118344.46 0 -118344.46 308390.98 2181.1039 948.62538 722.63037 899.22876 168.46152 255.28235 32 20520 0 1282.9231 -118344.48 0 -118344.48 308390.98 2179.8795 947.28794 721.60197 899.24768 168.85881 255.76418 33 20520 0 1281.7107 -118344.5 0 -118344.5 308390.98 2178.5742 945.78579 720.77204 899.23797 169.001 256.30446 34 20520 0 1279.8688 -118344.51 0 -118344.51 308390.98 2176.3293 943.50673 719.7702 899.22425 169.60631 257.41308 35 20520 0 1278.0265 -118344.52 0 -118344.52 308390.98 2173.6696 941.26596 719.14389 898.81939 169.97093 258.30763 36 20520 0 1273.8375 -118344.56 0 -118344.56 308390.98 2167.7585 936.32253 717.43137 896.83802 170.81825 259.62906 37 20520 0 1269.7315 -118344.64 0 -118344.64 308390.98 2165.8591 932.20068 711.13465 897.21951 170.18926 258.25058 38 20520 0 1266.927 -118344.68 0 -118344.68 308390.98 2163.3466 929.15239 708.282 895.76781 169.87596 258.14637 39 20520 0 1265.1546 -118344.7 0 -118344.7 308390.98 2160.7374 927.18698 707.53936 894.88319 170.39985 259.0792 40 20520 0 1264.7699 -118344.71 0 -118344.71 308390.98 2160.2655 926.82845 707.21573 895.17346 170.57949 259.51676 41 20520 0 1264.5155 -118344.71 0 -118344.71 308390.98 2159.9128 926.50297 707.13077 895.12404 170.73964 259.77536 42 20520 0 1264.2229 -118344.71 0 -118344.71 308390.98 2159.6613 926.21671 706.79058 895.42869 170.82713 260.05944 43 20520 0 1263.7943 -118344.72 0 -118344.72 308390.98 2159.3084 925.71457 706.3601 895.56658 171.04538 260.40968 44 20520 0 1262.4233 -118344.73 0 -118344.73 308390.98 2158.6738 924.22206 704.37419 896.07303 170.71822 260.38409 45 20520 0 1258.449 -118344.78 0 -118344.78 308390.98 2157.2751 920.2911 697.78074 897.58387 170.54409 260.4615 46 20520 0 1258.0559 -118344.79 0 -118344.79 308390.98 2156.8622 919.84379 697.46165 897.41335 170.61968 260.46915 47 20520 0 1257.3705 -118344.8 0 -118344.8 308390.98 2155.8532 918.94251 697.31563 896.83339 170.37407 260.25116 48 20520 0 1257.0795 -118344.81 0 -118344.81 308390.98 2155.2702 918.39696 697.57142 896.57213 170.32509 260.04712 49 20520 0 1256.657 -118344.81 0 -118344.81 308390.98 2154.748 917.65164 697.57151 896.36148 169.9283 259.60497 50 20520 0 1255.9793 -118344.82 0 -118344.82 308390.98 2153.622 916.63522 697.68062 896.075 169.70551 259.25371 51 20520 0 1255.6476 -118344.82 0 -118344.82 308390.98 2152.8691 916.15759 697.9162 895.81611 169.65317 259.21184 52 20520 0 1255.6924 -118344.82 0 -118344.82 308390.98 2153.1616 916.26482 697.65085 895.96927 169.65039 259.33627 53 20520 0 1255.7822 -118344.83 0 -118344.83 308390.98 2153.3708 916.5206 697.45522 896.19629 169.79494 259.49197 54 20520 0 1255.8427 -118344.83 0 -118344.83 308390.98 2153.6799 916.76874 697.07942 896.3354 169.87902 259.6667 55 20520 0 1255.7139 -118344.83 0 -118344.83 308390.98 2153.6257 916.63107 696.88493 896.24503 169.83961 259.68828 56 20520 0 1255.3148 -118344.83 0 -118344.83 308390.98 2153.1178 916.11751 696.70917 895.98575 169.86927 259.70145 57 20520 0 1255.1338 -118344.83 0 -118344.83 308390.98 2152.7574 915.9022 696.74182 895.85252 169.88102 259.70465 58 20520 0 1254.6033 -118344.84 0 -118344.84 308390.98 2152.1388 915.28478 696.38638 895.5464 170.00415 259.84019 59 20520 0 1253.8993 -118344.84 0 -118344.84 308390.98 2151.3127 914.54749 695.83769 895.37384 170.10604 260.02576 60 20520 0 1250.6581 -118344.85 0 -118344.85 308390.98 2147.7559 911.07425 693.14423 893.91182 171.16969 261.44099 61 20520 0 1247.2717 -118344.86 0 -118344.86 308390.98 2144.4638 907.75968 689.59168 892.62013 172.1072 262.89063 62 20520 0 1246.377 -118344.87 0 -118344.87 308390.98 2143.966 907.08991 688.07498 892.75316 172.0502 263.01122 63 20520 0 1247.0944 -118344.88 0 -118344.88 308390.98 2145.5123 908.11727 687.65364 893.51307 171.65598 262.48878 64 20520 0 1247.8982 -118344.89 0 -118344.89 308390.98 2146.6703 908.63027 688.394 893.61446 171.04965 261.78923 65 20520 0 1247.88 -118344.89 0 -118344.89 308390.98 2146.7985 908.52576 688.31589 893.98694 170.89471 261.68223 66 20520 0 1247.3351 -118344.9 0 -118344.9 308390.98 2145.7898 907.75667 688.45893 893.65625 170.85758 261.6812 67 20520 0 1246.8953 -118344.9 0 -118344.9 308390.98 2144.9518 907.15072 688.5833 893.507 170.84842 261.6639 68 20520 0 1246.3647 -118344.9 0 -118344.9 308390.98 2144.0881 906.32878 688.67724 893.27175 170.73925 261.51818 69 20520 0 1246.3352 -118344.9 0 -118344.9 308390.98 2144.1637 906.24272 688.59925 893.27047 170.67084 261.43313 70 20520 0 1246.5881 -118344.9 0 -118344.9 308390.98 2144.7784 906.54809 688.43777 893.52829 170.58757 261.31211 71 20520 0 1246.7602 -118344.9 0 -118344.9 308390.98 2145.094 906.78939 688.39719 893.6384 170.52945 261.22214 72 20520 0 1247.0467 -118344.9 0 -118344.9 308390.98 2145.9031 907.15548 688.08161 893.89095 170.41774 261.07537 73 20520 0 1246.9231 -118344.91 0 -118344.91 308390.98 2146.2506 906.96001 687.55863 894.26582 170.31693 260.97035 74 20520 0 1245.3693 -118344.91 0 -118344.91 308390.98 2144.5058 904.82592 686.77616 894.19156 170.30763 261.08432 75 20520 0 1243.9984 -118344.92 0 -118344.92 308390.98 2142.9434 903.03343 686.01841 893.68521 170.3127 261.22715 76 20520 0 1244.2513 -118344.92 0 -118344.92 308390.98 2143.6079 903.49154 685.65442 893.82872 170.21263 261.07295 77 20520 0 1244.4318 -118344.92 0 -118344.92 308390.98 2143.9592 903.7536 685.5827 893.93272 170.15252 260.9442 78 20520 0 1244.5025 -118344.92 0 -118344.92 308390.98 2144.1724 903.73051 685.60468 893.95986 170.12107 260.8818 79 20520 0 1244.6561 -118344.92 0 -118344.92 308390.98 2144.6006 903.94453 685.42321 894.13736 170.08408 260.83343 80 20520 0 1244.5736 -118344.92 0 -118344.92 308390.98 2144.5805 903.89554 685.24483 894.01127 170.08361 260.84809 81 20520 0 1243.9608 -118344.93 0 -118344.93 308390.98 2144.0884 903.18929 684.60475 893.91655 170.21349 261.12875 82 20520 0 1242.6612 -118344.93 0 -118344.93 308390.98 2143.1495 901.36722 683.46696 893.71785 170.36038 261.54526 83 20520 0 1242.5188 -118344.93 0 -118344.93 308390.98 2142.9613 901.13486 683.4602 893.46378 170.36006 261.57717 84 20520 0 1242.4927 -118344.94 0 -118344.94 308390.98 2143.0116 901.19481 683.27172 893.48794 170.28464 261.45114 85 20520 0 1242.4514 -118344.94 0 -118344.94 308390.98 2143.2496 901.22031 682.8843 893.55383 170.18705 261.30135 86 20520 0 1242.1305 -118344.94 0 -118344.94 308390.98 2143.3402 900.94956 682.10169 893.8586 170.03994 261.06433 87 20520 0 1241.8435 -118344.94 0 -118344.94 308390.98 2143.2718 900.66601 681.59251 893.97145 169.98789 261.02214 88 20520 0 1241.7011 -118344.94 0 -118344.94 308390.98 2143.0227 900.48069 681.59985 893.83274 170.03578 261.1418 89 20520 0 1241.438 -118344.94 0 -118344.94 308390.98 2142.4268 900.11367 681.77357 893.5571 170.10938 261.2927 90 20520 0 1241.2189 -118344.95 0 -118344.95 308390.98 2142.0857 899.75439 681.81668 893.48145 170.13648 261.36791 91 20520 0 1241.1811 -118344.95 0 -118344.95 308390.98 2142.1397 899.65158 681.75211 893.47548 170.11893 261.32623 92 20520 0 1241.1776 -118344.95 0 -118344.95 308390.98 2142.3718 899.57143 681.58966 893.50175 170.08391 261.2899 93 20520 0 1241.1103 -118344.95 0 -118344.95 308390.98 2142.5135 899.39293 681.42428 893.4491 170.03447 261.19671 94 20520 0 1240.9716 -118344.95 0 -118344.95 308390.98 2142.2677 899.23484 681.41238 893.36973 170.05454 261.2254 95 20520 0 1240.8549 -118344.95 0 -118344.95 308390.98 2142.0607 899.13388 681.37008 893.35985 170.10402 261.34363 96 20520 0 1240.6352 -118344.95 0 -118344.95 308390.98 2141.8511 898.90786 681.14672 893.35921 170.18792 261.47158 97 20520 0 1240.3618 -118344.95 0 -118344.95 308390.98 2141.6735 898.56261 680.84938 893.3219 170.24677 261.60419 98 20520 0 1239.7252 -118344.95 0 -118344.95 308390.98 2141.5749 897.88727 679.71353 893.55912 170.2666 261.59059 99 20520 0 1238.6504 -118344.96 0 -118344.96 308390.98 2141.3986 896.84394 677.70858 893.68731 170.30347 261.72809 100 20520 0 1238.1434 -118344.96 0 -118344.96 308390.98 2141.0481 896.21405 677.16803 893.36078 170.26099 261.66293 101 20520 0 1236.9518 -118344.97 0 -118344.97 308390.98 2140.6698 894.52725 675.65845 893.53528 169.92979 261.46016 102 20520 0 1235.8378 -118344.98 0 -118344.98 308390.98 2139.9596 892.78367 674.77028 893.2949 169.72935 261.26212 103 20520 0 1235.5706 -118344.98 0 -118344.98 308390.98 2139.3984 892.43885 674.87472 893.0157 169.78798 261.38604 104 20520 0 1235.4225 -118344.98 0 -118344.98 308390.98 2139.1796 892.31656 674.77141 893.05367 169.87948 261.53775 105 20520 0 1235.2271 -118344.98 0 -118344.98 308390.98 2138.8507 892.02656 674.80406 892.81217 169.94637 261.65464 106 20520 0 1235.2359 -118344.98 0 -118344.98 308390.98 2138.9014 892.02192 674.78443 892.81113 169.94637 261.63686 107 20520 0 1235.3655 -118344.98 0 -118344.98 308390.98 2139.3248 892.23529 674.53648 893.04097 169.95637 261.62316 108 20520 0 1235.3929 -118344.98 0 -118344.98 308390.98 2139.5169 892.28309 674.37874 893.08589 169.988 261.62663 109 20520 0 1235.2622 -118344.98 0 -118344.98 308390.98 2139.2491 892.09814 674.43942 892.93358 170.00787 261.66233 110 20520 0 1235.1222 -118344.98 0 -118344.98 308390.98 2139.0453 891.92876 674.39259 892.88618 170.0347 261.73475 111 20520 0 1234.9596 -118344.98 0 -118344.98 308390.98 2138.8164 891.6675 674.39478 892.7435 170.05405 261.78206 112 20520 0 1234.8176 -118344.98 0 -118344.98 308390.98 2138.8238 891.45543 674.17342 892.83759 170.03561 261.80614 113 20520 0 1234.1281 -118344.99 0 -118344.99 308390.98 2138.8702 890.36656 673.14752 892.81842 170.0257 261.90713 114 20520 0 1232.0956 -118344.99 0 -118344.99 308390.98 2137.6554 887.58355 671.04778 892.07974 169.9318 262.22274 115 20520 0 1230.3308 -118344.99 0 -118344.99 308390.98 2137.0001 885.36242 668.62981 892.0258 169.96254 262.54642 116 20520 0 1229.7335 -118345 0 -118345 308390.98 2137.0216 884.61996 667.55904 892.2947 169.99067 262.62063 117 20520 0 1229.5383 -118345 0 -118345 308390.98 2136.7268 884.30766 667.58052 892.07622 169.96327 262.61633 118 20520 0 1229.4335 -118345 0 -118345 308390.98 2136.6386 884.25117 667.41067 892.19731 170.07218 262.64733 119 20520 0 1229.3217 -118345.01 0 -118345.01 308390.98 2136.4635 884.13298 667.36876 892.10161 170.06186 262.63207 120 20520 0 1229.2873 -118345.01 0 -118345.01 308390.98 2136.3778 884.11159 667.37263 892.03909 170.07069 262.56498 121 20520 0 1229.3065 -118345.01 0 -118345.01 308390.98 2136.4803 884.17451 667.26463 892.13381 170.03423 262.49624 122 20520 0 1229.3357 -118345.01 0 -118345.01 308390.98 2136.6315 884.20174 667.17392 892.2415 170.02748 262.46862 123 20520 0 1229.2809 -118345.01 0 -118345.01 308390.98 2136.545 884.09636 667.20135 892.19248 169.99943 262.41183 124 20520 0 1229.0652 -118345.01 0 -118345.01 308390.98 2136.2449 883.86137 667.08921 892.16143 169.98184 262.29694 125 20520 0 1229.0417 -118345.01 0 -118345.01 308390.98 2136.331 883.84168 666.9526 892.24346 169.94507 262.2303 126 20520 0 1229.025 -118345.01 0 -118345.01 308390.98 2136.4419 883.78753 666.84556 892.31791 169.90522 262.13958 127 20520 0 1229.005 -118345.01 0 -118345.01 308390.98 2136.487 883.75017 666.77789 892.35504 169.86495 262.1122 128 20520 0 1228.9648 -118345.01 0 -118345.01 308390.98 2136.479 883.68484 666.73056 892.34944 169.88766 262.13362 129 20520 0 1228.837 -118345.01 0 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-118345.03 0 -118345.03 308390.98 2133.7929 871.47335 654.64747 892.46052 169.82116 262.49148 286 20520 0 1219.9714 -118345.03 0 -118345.03 308390.98 2133.7948 871.47308 654.64638 892.46071 169.82084 262.49075 287 20520 0 1219.9709 -118345.03 0 -118345.03 308390.98 2133.7945 871.47267 654.64551 892.46083 169.82178 262.49208 288 20520 0 1219.9705 -118345.03 0 -118345.03 308390.98 2133.795 871.47245 654.64391 892.45894 169.82256 262.49355 289 20520 0 1219.9691 -118345.03 0 -118345.03 308390.98 2133.7959 871.4729 654.63865 892.46059 169.82481 262.49656 290 20520 0 1219.966 -118345.03 0 -118345.03 308390.98 2133.7948 871.46918 654.63406 892.46045 169.8257 262.49933 291 20520 0 1219.9612 -118345.03 0 -118345.03 308390.98 2133.7928 871.46353 654.6274 892.45946 169.82772 262.50313 292 20520 0 1219.9592 -118345.03 0 -118345.03 308390.98 2133.7919 871.46202 654.62358 892.46058 169.82806 262.50386 293 20520 0 1219.9578 -118345.03 0 -118345.03 308390.98 2133.7911 871.45999 654.62223 892.46064 169.82711 262.50235 294 20520 0 1219.9565 -118345.03 0 -118345.03 308390.98 2133.7908 871.45807 654.62073 892.46228 169.82611 262.49988 295 20520 0 1219.953 -118345.03 0 -118345.03 308390.98 2133.7881 871.45148 654.61952 892.46133 169.82338 262.49665 296 20520 0 1219.9479 -118345.03 0 -118345.03 308390.98 2133.7838 871.4433 654.61662 892.46171 169.82248 262.49409 297 20520 0 1219.9444 -118345.03 0 -118345.03 308390.98 2133.7819 871.43828 654.61299 892.46256 169.8212 262.49203 298 20520 0 1219.9442 -118345.03 0 -118345.03 308390.98 2133.7829 871.4383 654.61151 892.46238 169.82103 262.49219 299 20520 0 1219.9439 -118345.03 0 -118345.03 308390.98 2133.7857 871.43992 654.60599 892.46421 169.82486 262.49608 300 20520 0 1219.943 -118345.03 0 -118345.03 308390.98 2133.7889 871.44055 654.59955 892.46428 169.82747 262.50032 301 20520 0 1219.9427 -118345.03 0 -118345.03 308390.98 2133.7884 871.4396 654.6001 892.46322 169.82664 262.49983 302 20520 0 1219.9416 -118345.03 0 -118345.03 308390.98 2133.7866 871.4373 654.60099 892.46213 169.82598 262.49908 303 20520 0 1219.9388 -118345.03 0 -118345.03 308390.98 2133.7843 871.43319 654.59899 892.46338 169.82447 262.49787 304 20520 0 1219.9359 -118345.03 0 -118345.03 308390.98 2133.7824 871.42867 654.59666 892.46347 169.82334 262.49649 305 20520 0 1219.9357 -118345.03 0 -118345.03 308390.98 2133.7824 871.42845 654.59633 892.46285 169.82343 262.49634 306 20520 0 1219.9351 -118345.03 0 -118345.03 308390.98 2133.7821 871.42797 654.59521 892.46323 169.82373 262.49702 307 20520 0 1219.9339 -118345.03 0 -118345.03 308390.98 2133.7828 871.42641 654.59248 892.46271 169.82465 262.49808 308 20520 0 1219.931 -118345.03 0 -118345.03 308390.98 2133.7853 871.42445 654.58317 892.46598 169.82485 262.49898 309 20520 0 1219.919 -118345.03 0 -118345.03 308390.98 2133.789 871.41213 654.55591 892.47015 169.82848 262.50358 310 20520 0 1219.9071 -118345.03 0 -118345.03 308390.98 2133.7865 871.39533 654.53949 892.46573 169.83256 262.50795 311 20520 0 1219.8919 -118345.03 0 -118345.03 308390.98 2133.7776 871.37268 654.52551 892.46163 169.83119 262.50844 312 20520 0 1219.8742 -118345.03 0 -118345.03 308390.98 2133.7701 871.34877 654.50382 892.46558 169.82959 262.5063 313 20520 0 1219.8485 -118345.03 0 -118345.03 308390.98 2133.7603 871.31234 654.47294 892.46582 169.82549 262.50355 314 20520 0 1219.8379 -118345.03 0 -118345.03 308390.98 2133.7552 871.29947 654.459 892.46979 169.8238 262.50282 315 20520 0 1219.8347 -118345.03 0 -118345.03 308390.98 2133.7539 871.29532 654.45497 892.46968 169.82361 262.50166 316 20520 0 1219.8333 -118345.03 0 -118345.03 308390.98 2133.7536 871.29323 654.45308 892.4696 169.82301 262.50129 317 20520 0 1219.8332 -118345.03 0 -118345.03 308390.98 2133.7539 871.29303 654.45253 892.46998 169.82283 262.50151 318 20520 0 1219.8331 -118345.03 0 -118345.03 308390.98 2133.7545 871.29309 654.45166 892.47063 169.82299 262.50169 319 20520 0 1219.8327 -118345.03 0 -118345.03 308390.98 2133.7551 871.29296 654.45005 892.47104 169.82302 262.50132 320 20520 0 1219.8294 -118345.03 0 -118345.03 308390.98 2133.7536 871.2879 654.44665 892.46975 169.82416 262.50215 321 20520 0 1219.8168 -118345.03 0 -118345.03 308390.98 2133.75 871.26969 654.43059 892.468 169.82531 262.50299 322 20520 0 1219.8093 -118345.03 0 -118345.03 308390.98 2133.7488 871.26005 654.41916 892.46805 169.82678 262.50369 323 20520 0 1219.7994 -118345.03 0 -118345.03 308390.98 2133.7478 871.25044 654.39994 892.4722 169.82662 262.50569 324 20520 0 1219.7921 -118345.03 0 -118345.03 308390.98 2133.7475 871.24194 654.38675 892.47688 169.8248 262.50582 325 20520 0 1219.7843 -118345.03 0 -118345.03 308390.98 2133.7426 871.22916 654.3812 892.47419 169.82256 262.50434 326 20520 0 1219.7753 -118345.03 0 -118345.03 308390.98 2133.7381 871.21673 654.37091 892.47713 169.82013 262.50272 327 20520 0 1219.7712 -118345.03 0 -118345.03 308390.98 2133.7372 871.21138 654.36484 892.47762 169.81978 262.50212 328 20520 0 1219.7695 -118345.03 0 -118345.03 308390.98 2133.7361 871.20896 654.36333 892.47657 169.82068 262.5035 329 20520 0 1219.7692 -118345.03 0 -118345.03 308390.98 2133.7363 871.20886 654.36249 892.47701 169.82156 262.50393 330 20520 0 1219.769 -118345.03 0 -118345.03 308390.98 2133.7359 871.20817 654.36303 892.4753 169.82177 262.50434 331 20520 0 1219.7689 -118345.03 0 -118345.03 308390.98 2133.7364 871.20835 654.36202 892.47541 169.82321 262.50437 332 20520 0 1219.7686 -118345.03 0 -118345.03 308390.98 2133.737 871.20804 654.36089 892.47508 169.82337 262.50493 333 20520 0 1219.7681 -118345.03 0 -118345.03 308390.98 2133.7368 871.20731 654.36014 892.47496 169.82328 262.50474 334 20520 0 1219.7672 -118345.03 0 -118345.03 308390.98 2133.7367 871.20651 654.35832 892.47623 169.82272 262.50493 335 20520 0 1219.7644 -118345.03 0 -118345.03 308390.98 2133.7353 871.20251 654.35556 892.47588 169.82213 262.5044 336 20520 0 1219.7619 -118345.03 0 -118345.03 308390.98 2133.734 871.19902 654.35259 892.47631 169.82097 262.50427 337 20520 0 1219.7609 -118345.03 0 -118345.03 308390.98 2133.7346 871.19853 654.34954 892.47841 169.82067 262.50435 338 20520 0 1219.7594 -118345.03 0 -118345.03 308390.98 2133.7349 871.19661 654.34673 892.47835 169.82138 262.50403 339 20520 0 1219.7587 -118345.03 0 -118345.03 308390.98 2133.7341 871.19474 654.34729 892.47639 169.82176 262.5042 340 20520 0 1219.7584 -118345.03 0 -118345.03 308390.98 2133.7335 871.19405 654.34747 892.47633 169.82173 262.50452 341 20520 0 1219.7575 -118345.03 0 -118345.03 308390.98 2133.7332 871.19297 654.34643 892.47618 169.82257 262.50447 342 20520 0 1219.7566 -118345.03 0 -118345.03 308390.98 2133.7332 871.19174 654.34487 892.47562 169.82307 262.50498 343 20520 0 1219.7563 -118345.03 0 -118345.03 308390.98 2133.7334 871.19145 654.34409 892.47558 169.82301 262.50527 344 20520 0 1219.7559 -118345.03 0 -118345.03 308390.98 2133.7334 871.19109 654.34307 892.47621 169.823 262.50443 345 20520 0 1219.7544 -118345.03 0 -118345.03 308390.98 2133.7341 871.18981 654.33919 892.47793 169.82147 262.50427 346 20520 0 1219.7533 -118345.03 0 -118345.03 308390.98 2133.7342 871.18863 654.33723 892.4783 169.82135 262.50467 347 20520 0 1219.7517 -118345.03 0 -118345.03 308390.98 2133.7324 871.18595 654.33666 892.47765 169.82202 262.50443 348 20520 0 1219.7508 -118345.03 0 -118345.03 308390.98 2133.7315 871.18427 654.33648 892.47698 169.82169 262.50514 349 20520 0 1219.7502 -118345.03 0 -118345.03 308390.98 2133.7311 871.18307 654.33628 892.47652 169.82243 262.50492 350 20520 0 1219.7492 -118345.03 0 -118345.03 308390.98 2133.7305 871.1816 654.33559 892.47588 169.82251 262.50515 351 20520 0 1219.747 -118345.03 0 -118345.03 308390.98 2133.7312 871.17946 654.3304 892.47566 169.82361 262.50539 352 20520 0 1219.7447 -118345.03 0 -118345.03 308390.98 2133.732 871.17691 654.32527 892.47627 169.82456 262.50586 353 20520 0 1219.7423 -118345.03 0 -118345.03 308390.98 2133.7307 871.17284 654.32353 892.47665 169.82397 262.50652 354 20520 0 1219.7409 -118345.03 0 -118345.03 308390.98 2133.7295 871.17086 654.32251 892.47612 169.8238 262.50619 355 20520 0 1219.7398 -118345.03 0 -118345.03 308390.98 2133.7289 871.17039 654.32002 892.47666 169.82295 262.50608 356 20520 0 1219.7383 -118345.03 0 -118345.03 308390.98 2133.7289 871.16894 654.31705 892.47858 169.82218 262.50574 357 20520 0 1219.7367 -118345.03 0 -118345.03 308390.98 2133.7283 871.16656 654.31528 892.47944 169.82143 262.50528 358 20520 0 1219.7363 -118345.03 0 -118345.03 308390.98 2133.7276 871.16555 654.31578 892.47854 169.82128 262.50534 359 20520 0 1219.7359 -118345.03 0 -118345.03 308390.98 2133.7273 871.16449 654.31583 892.478 169.8218 262.50557 360 20520 0 1219.7352 -118345.03 0 -118345.03 308390.98 2133.727 871.16317 654.31559 892.47728 169.82233 262.50592 361 20520 0 1219.7352 -118345.03 0 -118345.03 308390.98 2133.7271 871.16331 654.3153 892.47738 169.82224 262.50585 362 20520 0 1219.7352 -118345.03 0 -118345.03 308390.98 2133.7275 871.16374 654.31431 892.47794 169.8222 262.50564 363 20520 0 1219.7345 -118345.03 0 -118345.03 308390.98 2133.7275 871.16305 654.31296 892.4781 169.82235 262.50582 364 20520 0 1219.7318 -118345.03 0 -118345.03 308390.98 2133.7266 871.15996 654.30888 892.47803 169.8225 262.50597 365 20520 0 1219.7301 -118345.03 0 -118345.03 308390.98 2133.7262 871.15782 654.30632 892.4782 169.82222 262.50573 366 20520 0 1219.7283 -118345.03 0 -118345.03 308390.98 2133.7265 871.1553 654.303 892.47931 169.82219 262.5063 367 20520 0 1219.7261 -118345.03 0 -118345.03 308390.98 2133.7263 871.15219 654.29988 892.47961 169.82252 262.50701 368 20520 0 1219.7256 -118345.03 0 -118345.03 308390.98 2133.7253 871.15141 654.30015 892.47854 169.82251 262.50671 369 20520 0 1219.7254 -118345.03 0 -118345.03 308390.98 2133.725 871.15104 654.30016 892.47833 169.82234 262.50638 370 20520 0 1219.7251 -118345.03 0 -118345.03 308390.98 2133.725 871.1505 654.29965 892.47887 169.82221 262.50603 371 20520 0 1219.723 -118345.03 0 -118345.03 308390.98 2133.7237 871.14709 654.29836 892.4786 169.82197 262.50574 372 20520 0 1219.7187 -118345.03 0 -118345.03 308390.98 2133.7209 871.14012 654.29497 892.47825 169.82139 262.50556 373 20520 0 1219.7163 -118345.03 0 -118345.03 308390.98 2133.7202 871.13685 654.29175 892.47832 169.82112 262.50568 374 20520 0 1219.7148 -118345.03 0 -118345.03 308390.98 2133.7198 871.13549 654.28915 892.47821 169.82135 262.50645 375 20520 0 1219.7141 -118345.03 0 -118345.03 308390.98 2133.7222 871.13659 654.28344 892.48055 169.82195 262.50684 376 20520 0 1219.7134 -118345.03 0 -118345.03 308390.98 2133.7228 871.13622 654.28112 892.48028 169.8216 262.50674 377 20520 0 1219.711 -118345.03 0 -118345.03 308390.98 2133.7225 871.13272 654.27768 892.47996 169.82218 262.50627 378 20520 0 1219.7094 -118345.03 0 -118345.03 308390.98 2133.7218 871.13021 654.27619 892.48033 169.82255 262.50682 379 20520 0 1219.7081 -118345.03 0 -118345.03 308390.98 2133.7207 871.1284 654.27516 892.47992 169.82238 262.50747 380 20520 0 1219.7072 -118345.03 0 -118345.03 308390.98 2133.7197 871.12713 654.27464 892.47984 169.82256 262.50749 381 20520 0 1219.7068 -118345.03 0 -118345.03 308390.98 2133.7194 871.12634 654.27461 892.47928 169.8222 262.50735 382 20520 0 1219.7067 -118345.03 0 -118345.03 308390.98 2133.7197 871.126 654.27425 892.47962 169.8221 262.50686 383 20520 0 1219.7066 -118345.03 0 -118345.03 308390.98 2133.7198 871.12592 654.274 892.48004 169.82203 262.50693 384 20520 0 1219.7058 -118345.03 0 -118345.03 308390.98 2133.7189 871.12476 654.27357 892.47964 169.82212 262.5072 385 20520 0 1219.7032 -118345.03 0 -118345.03 308390.98 2133.7173 871.12166 654.27068 892.48012 169.82162 262.50751 386 20520 0 1219.6998 -118345.03 0 -118345.03 308390.98 2133.7155 871.11717 654.26685 892.48022 169.82116 262.50753 387 20520 0 1219.6986 -118345.03 0 -118345.03 308390.98 2133.7152 871.11506 654.26545 892.47976 169.8213 262.50725 388 20520 0 1219.6985 -118345.03 0 -118345.03 308390.98 2133.7162 871.11483 654.2643 892.48061 169.8212 262.50706 389 20520 0 1219.6987 -118345.03 0 -118345.03 308390.98 2133.7168 871.1153 654.26394 892.48091 169.82124 262.5069 390 20520 0 1219.6987 -118345.03 0 -118345.03 308390.98 2133.7175 871.11546 654.26325 892.48032 169.82174 262.50708 391 20520 0 1219.6986 -118345.03 0 -118345.03 308390.98 2133.7182 871.11542 654.26216 892.48039 169.82228 262.5073 392 20520 0 1219.6979 -118345.03 0 -118345.03 308390.98 2133.7178 871.11444 654.26131 892.48102 169.82217 262.50739 393 20520 0 1219.6968 -118345.03 0 -118345.03 308390.98 2133.7167 871.11291 654.26076 892.48063 169.82206 262.5076 394 20520 0 1219.6967 -118345.03 0 -118345.03 308390.98 2133.7163 871.11278 654.26088 892.48008 169.8221 262.50763 395 20520 0 1219.6969 -118345.03 0 -118345.03 308390.98 2133.7169 871.11327 654.26045 892.48074 169.82201 262.50741 396 20520 0 1219.6967 -118345.03 0 -118345.03 308390.98 2133.7174 871.11289 654.25977 892.48104 169.8217 262.50715 397 20520 0 1219.6945 -118345.03 0 -118345.03 308390.98 2133.7165 871.10954 654.2576 892.48143 169.82142 262.50712 398 20520 0 1219.6894 -118345.03 0 -118345.03 308390.98 2133.7141 871.10239 654.2518 892.48194 169.8206 262.50715 399 20520 0 1219.6872 -118345.03 0 -118345.03 308390.98 2133.713 871.09998 654.24873 892.4818 169.82028 262.50706 400 20520 0 1219.6872 -118345.03 0 -118345.03 308390.98 2133.7131 871.10023 654.24832 892.48194 169.82097 262.50722 401 20520 0 1219.6871 -118345.03 0 -118345.03 308390.98 2133.7136 871.10009 654.24775 892.48181 169.82131 262.50741 402 20520 0 1219.6867 -118345.03 0 -118345.03 308390.98 2133.7138 871.09934 654.24708 892.48165 169.82128 262.50738 403 20520 0 1219.6864 -118345.03 0 -118345.03 308390.98 2133.7135 871.09896 654.24679 892.48162 169.82138 262.50746 404 20520 0 1219.686 -118345.03 0 -118345.03 308390.98 2133.7134 871.09857 654.24614 892.48134 169.82143 262.5077 405 20520 0 1219.6854 -118345.03 0 -118345.03 308390.98 2133.7134 871.09819 654.2447 892.48133 169.8218 262.50802 406 20520 0 1219.6851 -118345.03 0 -118345.03 308390.98 2133.7137 871.09799 654.24352 892.48153 169.82219 262.50831 407 20520 0 1219.6849 -118345.03 0 -118345.03 308390.98 2133.7142 871.09757 654.24298 892.4812 169.82214 262.50823 408 20520 0 1219.6841 -118345.03 0 -118345.03 308390.98 2133.7146 871.09618 654.2416 892.48187 169.82212 262.50777 409 20520 0 1219.6795 -118345.03 0 -118345.03 308390.98 2133.7117 871.08955 654.23738 892.48204 169.82176 262.50808 410 20520 0 1219.6672 -118345.03 0 -118345.03 308390.98 2133.705 871.07245 654.22425 892.48109 169.82105 262.50872 411 20520 0 1219.6668 -118345.03 0 -118345.03 308390.98 2133.7065 871.07271 654.22123 892.4823 169.82106 262.50839 412 20520 0 1219.6671 -118345.03 0 -118345.03 308390.98 2133.7085 871.07386 654.21884 892.48352 169.82095 262.50846 413 20520 0 1219.6665 -118345.03 0 -118345.03 308390.98 2133.7086 871.07283 654.21795 892.48317 169.82121 262.50845 414 20520 0 1219.6652 -118345.03 0 -118345.03 308390.98 2133.7087 871.07099 654.2158 892.48342 169.82128 262.50843 415 20520 0 1219.6645 -118345.03 0 -118345.03 308390.98 2133.7084 871.07038 654.21486 892.48358 169.82122 262.50846 416 20520 0 1219.6643 -118345.03 0 -118345.03 308390.98 2133.7079 871.07013 654.21496 892.48324 169.82139 262.50856 417 20520 0 1219.6643 -118345.03 0 -118345.03 308390.98 2133.7079 871.07013 654.21496 892.48324 169.82139 262.50856 Loop time of 98.9886 on 2 procs for 417 steps with 20520 atoms 99.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -118337.646634806 -118345.025314213 -118345.025314213 Force two-norm initial, final = 8.9402366 0.00024472662 Force max component initial, final = 0.78473949 8.8142351e-06 Final line search alpha, max atom move = 0.125 1.1017794e-06 Iterations, force evaluations = 417 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.319 | 94.439 | 94.56 | 1.2 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.1545 | 4.2763 | 4.3981 | 5.9 | 4.32 Output | 0.061209 | 0.065356 | 0.069504 | 1.6 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2076 | | | 0.21 Nlocal: 10260 ave 10260 max 10260 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 10417 ave 10418 max 10416 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: 799560 ave 799560 max 799560 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1599120 Ave neighs/atom = 77.929825 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 27 40 9 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 : 417 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) = 11.76 | 11.76 | 11.76 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 417 20520 0 1219.6643 -118345.03 0 -118345.03 308390.98 2133.7079 871.07013 654.21496 892.48324 169.82139 262.50856 418 20520 0 723.96151 -118345.08 0 -118345.08 308443.87 1578.9434 401.15683 191.78432 888.87566 50.487107 157.60346 419 20520 0 326.69663 -118345.11 0 -118345.11 308486.29 1106.9975 36.007287 -162.91492 883.62722 -2.9967193 80.982234 420 20520 0 70.911468 -118345.14 0 -118345.14 308513.6 754.54648 -178.75523 -363.05684 875.27058 -7.4347112 31.491362 421 20520 0 -11.028999 -118345.17 0 -118345.17 308522.28 549.62285 -209.19822 -373.51163 861.17514 1.368244 5.1498183 422 20520 0 4.8251912 -118345.19 0 -118345.19 308520.49 435.39991 -140.05444 -280.8699 839.42843 -2.0833073 -2.141779 423 20520 0 -3.0590503 -118345.21 0 -118345.21 308521.25 326.76835 -108.11516 -227.83034 813.68379 3.8065636 0.87860656 424 20520 0 1.4135038 -118345.23 0 -118345.23 308520.71 253.52624 -73.96557 -175.32016 784.95412 -5.1322751 -2.3052558 425 20520 0 -1.2336795 -118345.24 0 -118345.24 308520.93 190.84905 -54.646409 -139.90368 753.77954 8.6070912 2.9901402 426 20520 0 0.5712536 -118345.25 0 -118345.25 308520.69 147.03141 -36.719818 -108.59783 720.76555 -14.248674 -5.4372436 427 20520 0 -0.74198033 -118345.26 0 -118345.26 308520.78 110.4854 -26.352704 -86.35864 686.16115 26.180027 9.7740957 428 20520 0 0.29274448 -118345.27 0 -118345.27 308520.62 85.747041 -16.86421 -68.004598 650.56479 -47.809516 -17.860601 429 20520 0 -0.13342404 -118345.28 0 -118345.28 308520.62 63.2462 -10.879545 -52.766927 613.98568 50.531308 19.013606 430 20520 0 -0.30685961 -118345.29 0 -118345.29 308520.6 47.33191 -6.337134 -41.915355 576.96241 -22.261782 -8.2280458 431 20520 0 0.0079060304 -118345.29 0 -118345.29 308520.53 36.702166 -3.4655462 -33.212902 538.93624 32.419242 12.284232 432 20520 0 -0.17783346 -118345.3 0 -118345.3 308520.51 30.170383 -2.1383858 -28.565498 500.62813 -55.543733 -20.691331 433 20520 0 -0.17240449 -118345.31 0 -118345.31 308520.47 23.636407 -1.0842288 -23.069392 461.88 23.068615 8.7910308 434 20520 0 -0.020180335 -118345.31 0 -118345.31 308520.42 20.597129 -0.46386896 -20.193801 422.99266 -29.761498 -11.039499 435 20520 0 -0.10306647 -118345.32 0 -118345.32 308520.39 17.084606 -0.38595552 -17.007849 383.76325 57.721539 21.783869 436 20520 0 -0.14633218 -118345.32 0 -118345.32 308520.36 15.378281 -0.33663168 -15.480646 344.62898 -2.4753348 -0.82370539 437 20520 0 0.15546326 -118345.33 0 -118345.33 308520.3 14.052002 -0.087746772 -13.497865 305.28755 12.078341 4.6370106 438 20520 0 -0.72478857 -118345.33 0 -118345.33 308520.37 12.25607 -0.93111984 -13.499315 266.08384 -68.034096 -25.488434 439 20520 0 -0.59041696 -118345.33 0 -118345.33 308520.32 10.021175 -0.79006038 -11.002366 226.66773 -0.28710796 -0.044549186 440 20520 0 2.553958 -118345.34 0 -118345.34 308519.96 11.248114 2.4159456 -6.0021859 187.35922 2.2862699 0.9433494 441 20520 0 -15.224819 -118345.34 0 -118345.34 308521.83 -8.1378789 -15.33148 -22.205099 148.03947 -22.422423 -8.508131 442 20520 0 0.46278315 -118345.34 0 -118345.34 308520.15 6.7229292 0.37340762 -5.7079874 138.17763 15.800921 5.9719179 443 20520 0 32.615154 -118345.34 0 -118345.34 308516.68 37.269356 32.590832 27.985273 98.881043 -6.0651126 -1.9928164 444 20520 0 -69.156652 -118345.34 0 -118345.34 308527.56 -65.725543 -69.245412 -72.499 79.082123 20.433299 7.2800702 445 20520 0 -107.0127 -118345.34 0 -118345.34 308531.61 -104.50516 -107.11473 -109.4182 59.370593 19.353417 6.5525089 446 20520 0 -37.303599 -118345.34 0 -118345.34 308524.13 -34.976409 -37.344645 -39.589743 49.613159 -5.3460069 -2.3425558 447 20520 0 -11.881741 -118345.34 0 -118345.34 308521.41 -9.6455168 -11.9048 -14.094906 48.595149 0.40343301 0.021947856 448 20520 0 27.503346 -118345.34 0 -118345.34 308517.19 29.554434 27.507233 25.448372 43.706688 -1.620878 -0.34681285 449 20520 0 10.665035 -118345.34 0 -118345.34 308518.97 10.80106 10.643 10.551044 4.293739 8.6947299 3.8989198 450 20520 0 4.3274082 -118345.34 0 -118345.34 308519.65 4.4724657 4.3034053 4.2063536 3.0670338 1.4886417 0.94225472 451 20520 0 0.11347466 -118345.34 0 -118345.34 308520.1 0.27171345 0.090954802 -0.022244273 2.9772251 -0.83340833 -0.20494292 452 20520 0 -0.92541767 -118345.34 0 -118345.34 308520.21 -0.77602545 -0.94533025 -1.0548973 2.9001689 -0.57278805 -0.2175775 453 20520 0 -0.34016521 -118345.34 0 -118345.34 308520.15 -0.19977118 -0.35760121 -0.46312323 2.8439989 -0.0045923494 -0.0016518101 454 20520 0 2.0670253 -118345.34 0 -118345.34 308519.89 2.1685471 2.0720598 1.9604689 2.2305663 0.047673879 0.024819284 455 20520 0 -1.0553569 -118345.34 0 -118345.34 308520.22 -1.0273087 -1.0217748 -1.1169872 0.99779866 -0.1258732 -0.053172099 456 20520 0 0.039561209 -118345.34 0 -118345.34 308520.1 0.036390529 0.072960348 0.0093327503 0.38280657 0.26249338 0.1008048 457 20520 0 0.25287575 -118345.34 0 -118345.34 308520.08 0.24922891 0.28020718 0.22919117 0.22941861 -0.059010859 -0.019840157 458 20520 0 -0.81533429 -118345.34 0 -118345.34 308520.2 -0.81241273 -0.82758986 -0.80600027 -0.079254762 -0.094366508 -0.043538276 459 20520 0 -0.97594233 -118345.34 0 -118345.34 308520.21 -0.9686458 -1.0250868 -0.93409441 -0.38742835 0.037688057 0.0032910828 460 20520 0 0.2389759 -118345.34 0 -118345.34 308520.08 0.24370197 0.19104482 0.28218092 -0.46342916 0.0029864526 0.00091080819 461 20520 0 2.2806464 -118345.34 0 -118345.34 308519.86 1.8410983 3.0806611 1.9201799 -0.67827443 -1.1729518 -0.24599257 462 20520 0 1.0210717 -118345.34 0 -118345.34 308520 -0.59367145 3.9400627 -0.28317623 -1.2788372 1.1926931 0.77175643 463 20520 0 -2.9019488 -118345.34 0 -118345.34 308520.42 -5.1613198 1.1907364 -4.7352631 -1.8759556 -0.69846866 -0.35615562 464 20520 0 18.489699 -118345.34 0 -118345.34 308518.12 16.558747 20.599482 18.310868 -11.490016 -0.017025011 -5.6190241 465 20520 0 13.741737 -118345.34 0 -118345.34 308518.62 12.531368 13.190674 15.503169 -21.179787 1.8442124 -4.7855467 466 20520 0 1.7844905 -118345.34 0 -118345.34 308519.91 0.64720062 1.3146857 3.3915851 -20.664244 -0.033931044 -2.0673607 467 20520 0 -5.1632739 -118345.34 0 -118345.34 308520.65 -6.0902941 -5.3005799 -4.0989477 -18.301067 1.2424824 4.1739052 468 20520 0 2.8152699 -118345.34 0 -118345.34 308519.8 2.333259 3.1912177 2.9213331 -13.41948 -5.0747759 0.39957943 469 20520 0 4.9165192 -118345.34 0 -118345.34 308519.58 4.6942153 5.6155308 4.4398114 -8.5129528 2.4099122 -0.81104723 470 20520 0 -4.9357519 -118345.34 0 -118345.34 308520.64 -4.8776528 -4.2591442 -5.6704586 -3.5949829 0.52194963 -2.1146127 471 20520 0 -0.51038065 -118345.34 0 -118345.34 308520.16 -0.35028118 -0.058904988 -1.1219558 -1.125541 -1.2632332 -0.024528366 472 20520 0 0.34559466 -118345.34 0 -118345.34 308520.07 0.48639781 0.71609858 -0.16571241 -0.80843808 -0.17427007 0.48493107 473 20520 0 -0.039871894 -118345.34 0 -118345.34 308520.11 0.070691183 0.25563054 -0.44593741 -0.76684957 0.048204378 0.12424268 474 20520 0 0.091084415 -118345.34 0 -118345.34 308520.1 0.13856393 0.21134798 -0.076658663 -0.66138567 -0.24554437 -0.23946848 475 20520 0 0.1194629 -118345.34 0 -118345.34 308520.1 0.045641727 -0.065584417 0.37833139 -0.46018618 0.064455694 -0.30815064 476 20520 0 -0.087311638 -118345.34 0 -118345.34 308520.12 -0.18633275 -0.31385772 0.23825555 -0.3781711 0.065563195 0.065104324 477 20520 0 0.026766748 -118345.34 0 -118345.34 308520.11 -0.054760721 -0.13380108 0.26886205 -0.34734021 -0.13320645 0.020749893 478 20520 0 0.19947519 -118345.34 0 -118345.34 308520.09 0.20216294 0.35547429 0.040788342 -0.23199859 0.30993049 0.019167997 479 20520 0 0.16423409 -118345.34 0 -118345.34 308520.09 0.25104625 0.59390557 -0.35224956 -0.11259682 0.25905142 -0.090464866 480 20520 0 0.04866324 -118345.34 0 -118345.34 308520.1 0.13273853 0.43182938 -0.41857819 -0.10169748 -0.0075278209 -0.09910031 481 20520 0 -0.14180916 -118345.34 0 -118345.34 308520.12 -0.10017254 -0.029016256 -0.29623868 -0.062682526 0.090406959 0.20791983 482 20520 0 0.017239914 -118345.34 0 -118345.34 308520.11 0.02082168 -0.090987598 0.12188566 -0.024596433 -0.17689552 0.034046428 483 20520 0 0.091381041 -118345.34 0 -118345.34 308520.1 0.069383267 -0.12404242 0.32880228 -0.0032186744 -0.07933274 -0.039606472 484 20520 0 0.091381041 -118345.34 0 -118345.34 308520.1 0.069383267 -0.12404242 0.32880228 -0.0032186744 -0.07933274 -0.039606472 Loop time of 19.2466 on 2 procs for 67 steps with 20520 atoms 99.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -118345.025314213 -118345.342756814 -118345.342756814 Force two-norm initial, final = 523.32543 0.1261439 Force max component initial, final = 410.70148 0.071136756 Final line search alpha, max atom move = 6.8639797e-07 4.8828125e-08 Iterations, force evaluations = 67 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.541 | 17.903 | 18.266 | 8.6 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77183 | 1.134 | 1.4961 | 34.0 | 5.89 Output | 0.0090216 | 0.009838 | 0.010654 | 0.8 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1993 | | | 1.04 Nlocal: 10260 ave 10270 max 10250 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 10417.5 ave 10425 max 10410 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: 799710 ave 800460 max 798960 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1599420 Ave neighs/atom = 77.944444 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:58