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 (86.371198 128.91664 27.696425) 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 = 0.082 seconds Changing box ... triclinic box = (0 0 0) to (86.371198 128.91664 27.696425) 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_793141037706_002#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 ghost atom cutoff = 8 binsize = 4, bins = 22 33 7 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) = 13.98 | 13.98 | 13.98 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 20520 0 1311.186 -118337.65 0 -118337.65 308390.97 2164.5756 942.14156 826.84075 862.70733 116.51498 176.06716 1 20520 0 1305.2018 -118340.79 0 -118340.79 308390.97 2188.4382 947.36204 779.80504 897.06673 138.70294 218.47858 2 20520 0 1307.1623 -118342.32 0 -118342.32 308390.97 2193.3719 961.13308 766.98198 897.01943 141.91581 225.47009 3 20520 0 1310.0144 -118342.82 0 -118342.82 308390.97 2197.1754 967.08336 765.78439 897.77348 146.35891 228.46509 4 20520 0 1310.7336 -118343.19 0 -118343.19 308390.97 2203.2048 971.59216 757.40374 901.53509 149.70871 231.12363 5 20520 0 1314.4892 -118343.49 0 -118343.49 308390.97 2213.9835 978.86471 750.61928 907.32788 154.94045 236.59022 6 20520 0 1316.0942 -118343.7 0 -118343.7 308390.97 2221.8888 983.69778 742.69608 911.55072 159.4133 242.26045 7 20520 0 1313.5528 -118343.75 0 -118343.75 308390.97 2218.2541 980.60107 741.80317 910.44611 159.37378 242.82795 8 20520 0 1306.3845 -118343.86 0 -118343.86 308390.97 2207.1694 971.73938 740.2449 906.73197 161.02982 246.27416 9 20520 0 1305.2797 -118343.91 0 -118343.91 308390.97 2205.9645 970.80842 739.06623 907.07004 161.95115 246.71028 10 20520 0 1303.8615 -118343.99 0 -118343.99 308390.97 2204.8714 970.24839 736.46479 907.05504 163.67047 248.09466 11 20520 0 1302.2946 -118344.08 0 -118344.08 308390.97 2202.4299 969.2298 735.22414 904.24013 166.69046 251.86979 12 20520 0 1299.9782 -118344.15 0 -118344.15 308390.97 2199.5865 967.3531 732.995 902.04022 169.02746 255.5784 13 20520 0 1297.4606 -118344.21 0 -118344.21 308390.97 2198.3728 964.91422 729.0947 903.54842 168.99772 255.9314 14 20520 0 1295.2255 -118344.23 0 -118344.23 308390.97 2195.2888 962.0915 728.29611 903.24362 169.75842 256.99111 15 20520 0 1292.8513 -118344.25 0 -118344.25 308390.97 2191.0753 958.86322 728.61535 901.83834 170.05576 257.6555 16 20520 0 1292.8087 -118344.27 0 -118344.27 308390.97 2190.8855 958.78496 728.75558 901.58473 169.58768 256.99053 17 20520 0 1293.2177 -118344.28 0 -118344.28 308390.97 2191.8756 959.34821 728.42924 902.00766 169.08186 256.03622 18 20520 0 1293.7244 -118344.3 0 -118344.3 308390.97 2192.906 959.79913 728.46795 902.12588 167.49914 253.82334 19 20520 0 1291.7463 -118344.34 0 -118344.34 308390.97 2189.5492 957.01292 728.67685 901.06617 167.28084 253.59215 20 20520 0 1289.9965 -118344.36 0 -118344.36 308390.97 2187.3533 954.9262 727.71014 901.07605 167.69094 254.2011 21 20520 0 1288.233 -118344.37 0 -118344.37 308390.97 2184.7731 952.70975 727.21611 900.52205 168.0114 255.01766 22 20520 0 1286.4328 -118344.39 0 -118344.39 308390.97 2182.1032 950.47571 726.71952 899.95324 168.58241 255.96637 23 20520 0 1286.3585 -118344.39 0 -118344.39 308390.97 2182.3679 950.52704 726.18048 900.25172 168.55645 255.75623 24 20520 0 1286.7482 -118344.4 0 -118344.4 308390.97 2183.5088 951.23187 725.50394 900.40692 168.11428 255.08617 25 20520 0 1287.0054 -118344.41 0 -118344.41 308390.97 2184.2723 951.76346 724.98059 900.3448 168.0639 254.8035 26 20520 0 1286.4474 -118344.42 0 -118344.42 308390.97 2183.3913 951.09219 724.85878 900.20618 168.42526 255.26479 27 20520 0 1285.3455 -118344.43 0 -118344.43 308390.97 2181.9271 949.7212 724.38818 900.0768 168.70852 255.9731 28 20520 0 1284.0854 -118344.43 0 -118344.43 308390.97 2180.3434 948.17136 723.74131 899.99063 169.20117 256.84394 29 20520 0 1283.8566 -118344.44 0 -118344.44 308390.97 2180.167 947.95197 723.45084 899.97452 169.27747 256.78872 30 20520 0 1283.9773 -118344.45 0 -118344.45 308390.97 2180.5492 948.22454 723.15828 899.69019 168.7856 256.05415 31 20520 0 1284.187 -118344.46 0 -118344.46 308390.97 2181.1777 948.70165 722.68177 899.23659 168.46429 255.28764 32 20520 0 1282.9905 -118344.48 0 -118344.48 308390.97 2179.9505 947.36289 721.65819 899.25731 168.86354 255.77397 33 20520 0 1281.7856 -118344.5 0 -118344.5 308390.97 2178.6544 945.86943 720.8331 899.24875 169.00501 256.31227 34 20520 0 1279.9563 -118344.51 0 -118344.51 308390.97 2176.4259 943.60651 719.83659 899.23541 169.60518 257.41188 35 20520 0 1278.1179 -118344.52 0 -118344.52 308390.97 2173.7714 941.36981 719.21239 898.82862 169.96833 258.30345 36 20520 0 1273.9665 -118344.56 0 -118344.56 308390.97 2167.9179 936.47304 717.50867 896.85615 170.80378 259.59955 37 20520 0 1269.9237 -118344.64 0 -118344.64 308390.97 2166.1013 932.41982 711.25 897.26717 170.16499 258.20924 38 20520 0 1267.0784 -118344.68 0 -118344.68 308390.97 2163.5756 929.3356 708.32402 895.81541 169.8449 258.09232 39 20520 0 1265.2447 -118344.7 0 -118344.7 308390.97 2160.8631 927.29215 707.57888 894.88098 170.38231 259.053 40 20520 0 1264.8419 -118344.71 0 -118344.71 308390.97 2160.3616 926.91668 707.24758 895.18041 170.57376 259.50483 41 20520 0 1264.5705 -118344.71 0 -118344.71 308390.97 2159.9816 926.56847 707.16144 895.12236 170.73803 259.779 42 20520 0 1264.2704 -118344.71 0 -118344.71 308390.97 2159.7171 926.27318 706.82096 895.4299 170.83467 260.06756 43 20520 0 1263.8452 -118344.72 0 -118344.72 308390.97 2159.3622 925.76923 706.40424 895.5483 171.04237 260.40935 44 20520 0 1262.4928 -118344.73 0 -118344.73 308390.97 2158.7327 924.31006 704.4356 896.07939 170.7247 260.37878 45 20520 0 1258.5544 -118344.78 0 -118344.78 308390.97 2157.2992 920.40377 697.96015 897.51611 170.54983 260.44076 46 20520 0 1258.1639 -118344.79 0 -118344.79 308390.97 2156.8924 919.95331 697.64588 897.32335 170.61898 260.45061 47 20520 0 1257.504 -118344.8 0 -118344.8 308390.97 2155.9536 919.08475 697.47354 896.79602 170.39056 260.25973 48 20520 0 1257.2275 -118344.81 0 -118344.81 308390.97 2155.4001 918.57015 697.71214 896.57932 170.33618 260.0633 49 20520 0 1256.804 -118344.81 0 -118344.81 308390.97 2154.8493 917.8047 697.75812 896.32131 169.94491 259.60836 50 20520 0 1256.1592 -118344.82 0 -118344.82 308390.97 2153.7903 916.8403 697.84716 896.07641 169.71709 259.25655 51 20520 0 1255.8552 -118344.82 0 -118344.82 308390.97 2153.1093 916.41143 698.04489 895.86454 169.65893 259.21604 52 20520 0 1255.8672 -118344.82 0 -118344.82 308390.97 2153.3145 916.45838 697.82854 895.94398 169.67561 259.35183 53 20520 0 1255.9316 -118344.83 0 -118344.83 308390.97 2153.52 916.69405 697.58081 896.21833 169.78248 259.49528 54 20520 0 1255.963 -118344.83 0 -118344.83 308390.97 2153.985 917.02914 696.87485 896.40193 169.90841 259.79227 55 20520 0 1255.675 -118344.83 0 -118344.83 308390.97 2153.8343 916.71147 696.47911 896.16114 169.93601 259.90048 56 20520 0 1254.8174 -118344.84 0 -118344.84 308390.97 2152.6927 915.74719 696.0122 895.7498 170.08587 260.048 57 20520 0 1254.5829 -118344.84 0 -118344.84 308390.97 2152.2498 915.45652 696.04246 895.55226 170.07073 260.03964 58 20520 0 1253.8455 -118344.84 0 -118344.84 308390.97 2151.3551 914.58382 695.59748 895.27701 170.24438 260.17549 59 20520 0 1252.9777 -118344.84 0 -118344.84 308390.97 2150.2971 913.53667 695.09943 895.01359 170.34764 260.30969 60 20520 0 1252.931 -118344.85 0 -118344.85 308390.97 2150.1906 913.43373 695.16854 894.99156 170.27031 260.30049 61 20520 0 1253.0541 -118344.85 0 -118344.85 308390.97 2150.464 913.58879 695.10952 895.06227 170.28641 260.2982 62 20520 0 1253.2557 -118344.85 0 -118344.85 308390.97 2151.0081 913.95681 694.80227 895.29992 170.20799 260.2155 63 20520 0 1253.4279 -118344.85 0 -118344.85 308390.97 2151.3176 914.16299 694.8032 895.35952 170.1478 260.16792 64 20520 0 1253.2906 -118344.85 0 -118344.85 308390.97 2151.3898 913.94201 694.54005 895.38842 170.08657 260.18482 65 20520 0 1251.4578 -118344.86 0 -118344.86 308390.97 2149.4404 911.81239 693.12056 895.14433 170.14756 260.57128 66 20520 0 1246.7016 -118344.88 0 -118344.88 308390.97 2143.9038 906.24646 689.95447 893.189 170.13867 261.34683 67 20520 0 1245.0731 -118344.9 0 -118344.9 308390.97 2143.0464 904.44918 687.7237 892.38245 170.08852 261.31721 68 20520 0 1244.026 -118344.91 0 -118344.91 308390.97 2142.9142 903.51425 685.64955 892.70028 170.06148 261.12845 69 20520 0 1243.5703 -118344.92 0 -118344.92 308390.97 2142.5317 903.00859 685.17045 893.09361 170.08914 261.11639 70 20520 0 1243.3549 -118344.93 0 -118344.93 308390.97 2142.2995 902.75546 685.00958 892.94318 170.18518 261.25695 71 20520 0 1243.2452 -118344.93 0 -118344.93 308390.97 2142.2557 902.74795 684.73189 893.09365 170.31307 261.37985 72 20520 0 1243.1833 -118344.93 0 -118344.93 308390.97 2142.5986 902.66323 684.28809 893.3284 170.39875 261.37185 73 20520 0 1243.1264 -118344.93 0 -118344.93 308390.97 2142.7306 902.59986 684.04884 893.50469 170.43203 261.35365 74 20520 0 1243.0261 -118344.93 0 -118344.93 308390.97 2142.4933 902.45915 684.12576 893.3243 170.45533 261.42037 75 20520 0 1242.7073 -118344.93 0 -118344.93 308390.97 2142.1813 902.03941 683.90134 893.17566 170.34672 261.35296 76 20520 0 1242.3399 -118344.93 0 -118344.93 308390.97 2141.9297 901.55037 683.53966 893.14177 170.25716 261.35818 77 20520 0 1242.3188 -118344.94 0 -118344.94 308390.97 2142.0133 901.47139 683.47166 893.2049 170.29808 261.44732 78 20520 0 1242.3544 -118344.94 0 -118344.94 308390.97 2142.4177 901.37382 683.27168 893.3494 170.28745 261.43411 79 20520 0 1242.3189 -118344.94 0 -118344.94 308390.97 2142.6544 901.31839 682.98392 893.56398 170.28026 261.41511 80 20520 0 1242.2327 -118344.94 0 -118344.94 308390.97 2142.4898 901.27369 682.93456 893.56208 170.29561 261.42227 81 20520 0 1242.1636 -118344.94 0 -118344.94 308390.97 2142.3607 901.19506 682.93493 893.46348 170.28433 261.39434 82 20520 0 1241.9819 -118344.94 0 -118344.94 308390.97 2142.1454 900.97334 682.82704 893.3475 170.28686 261.38269 83 20520 0 1241.5118 -118344.94 0 -118344.94 308390.97 2141.721 900.3726 682.44178 893.10837 170.21441 261.23964 84 20520 0 1240.8243 -118344.95 0 -118344.95 308390.97 2141.5209 899.484 681.46799 893.23576 170.14795 261.27435 85 20520 0 1240.1965 -118344.95 0 -118344.95 308390.97 2141.4276 898.72826 680.43367 893.61581 170.19237 261.55712 86 20520 0 1239.5284 -118344.95 0 -118344.95 308390.97 2141.467 897.84223 679.27593 893.82966 170.15626 261.745 87 20520 0 1239.2783 -118344.96 0 -118344.96 308390.97 2141.4234 897.49941 678.91225 893.75606 170.07739 261.6586 88 20520 0 1239.244 -118344.96 0 -118344.96 308390.97 2141.4514 897.43136 678.84926 893.64588 169.96462 261.3374 89 20520 0 1239.2093 -118344.96 0 -118344.96 308390.97 2141.2933 897.35686 678.9778 893.46404 169.91787 261.22149 90 20520 0 1239.138 -118344.96 0 -118344.96 308390.97 2141.1475 897.2304 679.03596 893.33837 169.94606 261.31804 91 20520 0 1238.9274 -118344.96 0 -118344.96 308390.97 2141.015 896.94145 678.82572 893.49916 169.97394 261.45572 92 20520 0 1238.7776 -118344.96 0 -118344.96 308390.97 2140.8825 896.69953 678.75072 893.47456 170.02859 261.60576 93 20520 0 1238.7985 -118344.96 0 -118344.96 308390.97 2140.8419 896.67322 678.88046 893.2335 170.03853 261.54716 94 20520 0 1238.8006 -118344.96 0 -118344.96 308390.97 2140.9091 896.69162 678.80121 893.28428 170.01722 261.46745 95 20520 0 1238.7403 -118344.96 0 -118344.96 308390.97 2140.9153 896.6137 678.69196 893.28634 170.01352 261.47144 96 20520 0 1238.0903 -118344.96 0 -118344.96 308390.97 2140.693 895.80984 677.76814 893.26351 169.9662 261.50165 97 20520 0 1236.8933 -118344.97 0 -118344.97 308390.97 2140.0248 894.25555 676.39972 892.83011 170.10387 261.82926 98 20520 0 1236.136 -118344.97 0 -118344.97 308390.97 2139.6021 893.28349 675.52253 892.59075 170.30025 261.93982 99 20520 0 1235.5497 -118344.98 0 -118344.98 308390.97 2139.3778 892.70335 674.56813 892.97447 170.4991 262.07283 100 20520 0 1234.7691 -118344.98 0 -118344.98 308390.97 2138.9779 891.82903 673.50047 893.09945 170.64844 262.1971 101 20520 0 1233.9656 -118344.99 0 -118344.99 308390.97 2138.3203 890.72938 672.84705 892.56115 170.56754 262.26595 102 20520 0 1232.8453 -118344.99 0 -118344.99 308390.97 2137.5619 889.18308 671.79092 892.09473 170.25518 262.47245 103 20520 0 1232.3611 -118344.99 0 -118344.99 308390.97 2137.4861 888.51432 671.08285 892.23488 170.09067 262.36433 104 20520 0 1232.3247 -118344.99 0 -118344.99 308390.97 2137.4863 888.44917 671.03881 892.25763 170.1389 262.29512 105 20520 0 1232.3354 -118344.99 0 -118344.99 308390.97 2137.4322 888.485 671.08899 892.30131 170.20486 262.28617 106 20520 0 1232.3059 -118344.99 0 -118344.99 308390.97 2137.3404 888.44273 671.13453 892.2474 170.23424 262.2575 107 20520 0 1232.2401 -118345 0 -118345 308390.97 2137.248 888.36674 671.10549 892.31607 170.27349 262.21718 108 20520 0 1232.0431 -118345 0 -118345 308390.97 2137.3187 887.98897 670.82166 892.43837 170.15339 262.02174 109 20520 0 1231.8831 -118345 0 -118345 308390.97 2137.3458 887.66799 670.63568 892.435 170.06784 261.93663 110 20520 0 1231.8766 -118345 0 -118345 308390.97 2137.257 887.67525 670.6976 892.33163 170.07274 261.97356 111 20520 0 1231.8577 -118345 0 -118345 308390.97 2137.2929 887.65701 670.62331 892.33335 170.03231 261.95138 112 20520 0 1231.8318 -118345 0 -118345 308390.97 2137.3616 887.62676 670.50694 892.42694 170.01659 261.97262 113 20520 0 1231.7552 -118345 0 -118345 308390.97 2137.3728 887.50515 670.38769 892.43607 169.99196 262.0159 114 20520 0 1231.6511 -118345 0 -118345 308390.97 2137.3174 887.36497 670.27083 892.39717 170.00322 262.08328 115 20520 0 1231.3077 -118345 0 -118345 308390.97 2137.1758 886.98648 669.76093 892.48442 170.0528 262.21222 116 20520 0 1230.774 -118345 0 -118345 308390.97 2137.1319 886.32892 668.8613 892.5683 170.14927 262.42396 117 20520 0 1230.7305 -118345 0 -118345 308390.97 2137.4628 886.17698 668.55175 892.58567 170.1085 262.32428 118 20520 0 1230.7155 -118345 0 -118345 308390.97 2137.6502 886.13543 668.36087 892.70744 170.05443 262.22208 119 20520 0 1230.6029 -118345 0 -118345 308390.97 2137.4352 885.99332 668.38007 892.64781 170.02735 262.20317 120 20520 0 1230.4923 -118345 0 -118345 308390.97 2137.2268 885.77889 668.47117 892.46852 169.98178 262.17646 121 20520 0 1230.414 -118345 0 -118345 308390.97 2137.2005 885.59533 668.44607 892.508 169.93017 262.11594 122 20520 0 1230.3408 -118345 0 -118345 308390.97 2137.167 885.43219 668.42328 892.49503 169.8831 262.02892 123 20520 0 1230.303 -118345 0 -118345 308390.97 2137.0793 885.39067 668.4389 892.43675 169.88763 262.0264 124 20520 0 1230.2929 -118345 0 -118345 308390.97 2137.0633 885.39579 668.41965 892.44977 169.89628 262.03623 125 20520 0 1230.2513 -118345 0 -118345 308390.97 2137.0971 885.35829 668.29848 892.44116 169.90485 262.03714 126 20520 0 1230.1644 -118345 0 -118345 308390.97 2137.1877 885.2967 668.00894 892.55039 169.93974 262.07564 127 20520 0 1229.9239 -118345.01 0 -118345.01 308390.97 2137.2219 884.99344 667.55625 892.62952 169.96676 262.1285 128 20520 0 1229.5913 -118345.01 0 -118345.01 308390.97 2137.1887 884.5774 667.00794 892.67693 170.02732 262.26253 129 20520 0 1229.4547 -118345.01 0 -118345.01 308390.97 2137.0556 884.43326 666.87525 892.64749 170.05685 262.33423 130 20520 0 1229.3799 -118345.01 0 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169.8156 262.47264 286 20520 0 1220.4517 -118345.03 0 -118345.03 308390.97 2134.0112 872.09719 655.24682 892.42909 169.82127 262.47435 287 20520 0 1220.4483 -118345.03 0 -118345.03 308390.97 2134.0127 872.09635 655.23571 892.43567 169.82441 262.48205 288 20520 0 1220.4385 -118345.03 0 -118345.03 308390.97 2134.0071 872.08607 655.22227 892.43807 169.82977 262.48534 289 20520 0 1220.4211 -118345.03 0 -118345.03 308390.97 2133.9909 872.06962 655.20279 892.44307 169.83818 262.49799 290 20520 0 1220.4209 -118345.03 0 -118345.03 308390.97 2133.989 872.06926 655.20462 892.44199 169.84167 262.49961 291 20520 0 1220.4205 -118345.03 0 -118345.03 308390.97 2133.9916 872.06623 655.20356 892.44097 169.8411 262.49519 292 20520 0 1220.4155 -118345.03 0 -118345.03 308390.97 2134.0016 872.04761 655.19738 892.44007 169.83155 262.48335 293 20520 0 1220.4027 -118345.03 0 -118345.03 308390.97 2133.9953 872.02368 655.18926 892.43898 169.82428 262.4725 294 20520 0 1220.3781 -118345.03 0 -118345.03 308390.97 2133.982 871.98502 655.16737 892.43288 169.81631 262.46864 295 20520 0 1220.363 -118345.03 0 -118345.03 308390.97 2133.9662 871.96742 655.15548 892.43049 169.81596 262.46868 296 20520 0 1220.3119 -118345.03 0 -118345.03 308390.97 2133.9327 871.90198 655.10096 892.42083 169.81703 262.47127 297 20520 0 1220.2768 -118345.03 0 -118345.03 308390.97 2133.9171 871.864 655.04929 892.42804 169.81818 262.47358 298 20520 0 1220.2816 -118345.03 0 -118345.03 308390.97 2133.9398 871.87393 655.03115 892.43963 169.81407 262.47647 299 20520 0 1220.2842 -118345.03 0 -118345.03 308390.97 2133.9573 871.87307 655.02218 892.44018 169.81358 262.47714 300 20520 0 1220.29 -118345.03 0 -118345.03 308390.97 2133.9707 871.8814 655.01789 892.44807 169.81708 262.47633 301 20520 0 1220.2912 -118345.03 0 -118345.03 308390.97 2133.9703 871.88413 655.01906 892.4476 169.81857 262.47844 302 20520 0 1220.2851 -118345.03 0 -118345.03 308390.97 2133.9617 871.87727 655.01642 892.44378 169.82001 262.48088 303 20520 0 1220.2798 -118345.03 0 -118345.03 308390.97 2133.953 871.87293 655.01347 892.44619 169.82089 262.48323 304 20520 0 1220.2721 -118345.03 0 -118345.03 308390.97 2133.9432 871.86393 655.00925 892.44583 169.82279 262.48594 305 20520 0 1220.2695 -118345.03 0 -118345.03 308390.97 2133.943 871.85843 655.00707 892.4412 169.82447 262.48698 306 20520 0 1220.2695 -118345.03 0 -118345.03 308390.97 2133.9468 871.85955 655.00214 892.44141 169.82718 262.49017 307 20520 0 1220.2706 -118345.03 0 -118345.03 308390.97 2133.9492 871.86327 654.9992 892.44797 169.82819 262.49075 308 20520 0 1220.27 -118345.03 0 -118345.03 308390.97 2133.9526 871.86093 654.99644 892.44955 169.82871 262.49046 309 20520 0 1220.2682 -118345.03 0 -118345.03 308390.97 2133.9529 871.85705 654.99478 892.44652 169.82849 262.49127 310 20520 0 1220.2638 -118345.03 0 -118345.03 308390.97 2133.9491 871.85186 654.99049 892.44487 169.82806 262.49264 311 20520 0 1220.2602 -118345.03 0 -118345.03 308390.97 2133.9449 871.84853 654.98723 892.44695 169.82808 262.4921 312 20520 0 1220.2588 -118345.03 0 -118345.03 308390.97 2133.9455 871.84502 654.98603 892.44669 169.82817 262.49119 313 20520 0 1220.2575 -118345.03 0 -118345.03 308390.97 2133.9487 871.84238 654.98145 892.44797 169.82808 262.49137 314 20520 0 1220.2495 -118345.03 0 -118345.03 308390.97 2133.9487 871.83358 654.96641 892.45017 169.82832 262.48926 315 20520 0 1220.202 -118345.03 0 -118345.03 308390.97 2133.9505 871.76361 654.89184 892.44978 169.82217 262.48741 316 20520 0 1220.0783 -118345.03 0 -118345.03 308390.97 2133.9414 871.59152 654.70187 892.46583 169.80745 262.47795 317 20520 0 1220.0401 -118345.03 0 -118345.03 308390.97 2133.9203 871.54548 654.65439 892.47348 169.80491 262.4757 318 20520 0 1219.9823 -118345.03 0 -118345.03 308390.97 2133.8805 871.46814 654.59835 892.46451 169.80464 262.48139 319 20520 0 1219.9469 -118345.03 0 -118345.03 308390.97 2133.8548 871.42473 654.56134 892.46358 169.80735 262.48237 320 20520 0 1219.9495 -118345.03 0 -118345.03 308390.97 2133.8556 871.42969 654.56314 892.46453 169.80715 262.48388 321 20520 0 1219.9491 -118345.03 0 -118345.03 308390.97 2133.8598 871.42827 654.55929 892.46421 169.80794 262.48482 322 20520 0 1219.9531 -118345.03 0 -118345.03 308390.97 2133.8674 871.43696 654.55479 892.47114 169.81064 262.48989 323 20520 0 1219.9554 -118345.03 0 -118345.03 308390.97 2133.8745 871.44068 654.55105 892.47245 169.81501 262.49332 324 20520 0 1219.9533 -118345.03 0 -118345.03 308390.97 2133.8707 871.43765 654.55162 892.46961 169.81595 262.49356 325 20520 0 1219.9508 -118345.03 0 -118345.03 308390.97 2133.8629 871.43644 654.55291 892.46915 169.8174 262.4952 326 20520 0 1219.9479 -118345.03 0 -118345.03 308390.97 2133.8579 871.43264 654.55314 892.46701 169.81871 262.49665 327 20520 0 1219.9478 -118345.03 0 -118345.03 308390.97 2133.8612 871.43123 654.55089 892.46737 169.81856 262.4971 328 20520 0 1219.9483 -118345.03 0 -118345.03 308390.97 2133.8632 871.4322 654.54945 892.46894 169.81881 262.49765 329 20520 0 1219.9485 -118345.03 0 -118345.03 308390.97 2133.8622 871.43306 654.5501 892.46875 169.81938 262.49788 330 20520 0 1219.9479 -118345.03 0 -118345.03 308390.97 2133.8618 871.43206 654.54979 892.46804 169.82009 262.49839 331 20520 0 1219.9466 -118345.03 0 -118345.03 308390.97 2133.8582 871.43221 654.54934 892.46933 169.82224 262.50031 332 20520 0 1219.9432 -118345.03 0 -118345.03 308390.97 2133.8538 871.42896 654.54683 892.46936 169.8256 262.50373 333 20520 0 1219.9414 -118345.03 0 -118345.03 308390.97 2133.854 871.42559 654.54452 892.46808 169.82623 262.50476 334 20520 0 1219.9402 -118345.03 0 -118345.03 308390.97 2133.8569 871.42306 654.54067 892.46829 169.82507 262.50457 335 20520 0 1219.9403 -118345.03 0 -118345.03 308390.97 2133.8585 871.42331 654.53924 892.4696 169.82432 262.5042 336 20520 0 1219.9411 -118345.03 0 -118345.03 308390.97 2133.8586 871.4244 654.54038 892.47004 169.82461 262.50371 337 20520 0 1219.9404 -118345.03 0 -118345.03 308390.97 2133.8586 871.42326 654.53931 892.46963 169.82471 262.50363 338 20520 0 1219.938 -118345.03 0 -118345.03 308390.97 2133.856 871.42094 654.53703 892.4693 169.82428 262.50348 339 20520 0 1219.9287 -118345.03 0 -118345.03 308390.97 2133.8496 871.40734 654.52923 892.46676 169.82215 262.50204 340 20520 0 1219.9183 -118345.03 0 -118345.03 308390.97 2133.8465 871.39338 654.51492 892.47036 169.81984 262.50023 341 20520 0 1219.91 -118345.03 0 -118345.03 308390.97 2133.848 871.38087 654.50102 892.46934 169.81835 262.49781 342 20520 0 1219.8948 -118345.03 0 -118345.03 308390.97 2133.8515 871.36198 654.47083 892.47641 169.81679 262.49474 343 20520 0 1219.8707 -118345.03 0 -118345.03 308390.97 2133.8548 871.3272 654.43005 892.48115 169.81294 262.49151 344 20520 0 1219.8606 -118345.03 0 -118345.03 308390.97 2133.8461 871.31213 654.42343 892.47641 169.81088 262.49253 345 20520 0 1219.8328 -118345.03 0 -118345.03 308390.97 2133.8265 871.279 654.3928 892.47818 169.81062 262.49439 346 20520 0 1219.8265 -118345.03 0 -118345.03 308390.97 2133.823 871.27087 654.38574 892.47739 169.81268 262.49511 347 20520 0 1219.8311 -118345.03 0 -118345.03 308390.97 2133.8268 871.27611 654.39032 892.47604 169.81522 262.49724 348 20520 0 1219.8305 -118345.03 0 -118345.03 308390.97 2133.8301 871.27568 654.38574 892.4782 169.81626 262.49806 349 20520 0 1219.8301 -118345.03 0 -118345.03 308390.97 2133.8301 871.27531 654.38492 892.47882 169.81596 262.49819 350 20520 0 1219.829 -118345.03 0 -118345.03 308390.97 2133.8311 871.27426 654.38166 892.47966 169.81654 262.49931 351 20520 0 1219.829 -118345.03 0 -118345.03 308390.97 2133.831 871.27484 654.38105 892.47949 169.8189 262.50202 352 20520 0 1219.8294 -118345.03 0 -118345.03 308390.97 2133.8296 871.27553 654.38303 892.47877 169.82006 262.5029 353 20520 0 1219.8282 -118345.03 0 -118345.03 308390.97 2133.8287 871.27439 654.38163 892.47903 169.82107 262.50411 354 20520 0 1219.8276 -118345.03 0 -118345.03 308390.97 2133.8269 871.27372 654.38217 892.47832 169.822 262.50556 355 20520 0 1219.8258 -118345.03 0 -118345.03 308390.97 2133.8253 871.27131 654.38082 892.47766 169.82289 262.50698 356 20520 0 1219.8235 -118345.03 0 -118345.03 308390.97 2133.8255 871.26881 654.37618 892.47919 169.82332 262.50784 357 20520 0 1219.8225 -118345.03 0 -118345.03 308390.97 2133.8248 871.26805 654.37473 892.47927 169.82404 262.50903 358 20520 0 1219.8212 -118345.03 0 -118345.03 308390.97 2133.8232 871.26668 654.37362 892.47793 169.82554 262.51079 359 20520 0 1219.8186 -118345.03 0 -118345.03 308390.97 2133.8233 871.26363 654.369 892.4791 169.82599 262.51148 360 20520 0 1219.8166 -118345.03 0 -118345.03 308390.97 2133.8207 871.25938 654.3696 892.47751 169.82535 262.51184 361 20520 0 1219.8137 -118345.03 0 -118345.03 308390.97 2133.8191 871.25533 654.36664 892.47757 169.8248 262.51179 362 20520 0 1219.812 -118345.03 0 -118345.03 308390.97 2133.8196 871.25445 654.36186 892.47903 169.82442 262.51078 363 20520 0 1219.8132 -118345.03 0 -118345.03 308390.97 2133.8207 871.25625 654.36283 892.47836 169.82334 262.50883 364 20520 0 1219.8124 -118345.03 0 -118345.03 308390.97 2133.8235 871.25434 654.35946 892.47962 169.82227 262.50756 365 20520 0 1219.8099 -118345.03 0 -118345.03 308390.97 2133.8245 871.25019 654.3551 892.48008 169.82129 262.50682 366 20520 0 1219.8094 -118345.03 0 -118345.03 308390.97 2133.8227 871.24934 654.35607 892.4789 169.82101 262.50676 367 20520 0 1219.8084 -118345.03 0 -118345.03 308390.97 2133.8219 871.24835 654.35503 892.47916 169.82099 262.50679 368 20520 0 1219.8076 -118345.03 0 -118345.03 308390.97 2133.821 871.24722 654.35441 892.47914 169.82107 262.50689 369 20520 0 1219.806 -118345.03 0 -118345.03 308390.97 2133.8195 871.24529 654.35331 892.47901 169.82132 262.50723 370 20520 0 1219.8022 -118345.03 0 -118345.03 308390.97 2133.8165 871.24056 654.34945 892.47874 169.82243 262.50856 371 20520 0 1219.7971 -118345.03 0 -118345.03 308390.97 2133.814 871.23424 654.3431 892.47858 169.82465 262.5103 372 20520 0 1219.7917 -118345.03 0 -118345.03 308390.97 2133.8133 871.2277 654.33422 892.4796 169.82659 262.5122 373 20520 0 1219.7908 -118345.03 0 -118345.03 308390.97 2133.8147 871.22653 654.33099 892.4806 169.8262 262.51235 374 20520 0 1219.7903 -118345.03 0 -118345.03 308390.97 2133.816 871.22557 654.32926 892.48103 169.82536 262.51134 375 20520 0 1219.7897 -118345.03 0 -118345.03 308390.97 2133.8171 871.22467 654.32743 892.48185 169.82465 262.51036 376 20520 0 1219.7892 -118345.03 0 -118345.03 308390.97 2133.817 871.22411 654.32663 892.48229 169.82443 262.51025 377 20520 0 1219.7892 -118345.03 0 -118345.03 308390.97 2133.8161 871.22367 654.32786 892.48126 169.82418 262.51003 378 20520 0 1219.788 -118345.03 0 -118345.03 308390.97 2133.8147 871.22177 654.32761 892.48054 169.82342 262.50949 379 20520 0 1219.7846 -118345.03 0 -118345.03 308390.97 2133.8135 871.21724 654.32309 892.48144 169.82173 262.50855 380 20520 0 1219.7847 -118345.03 0 -118345.03 308390.97 2133.8131 871.21721 654.32383 892.48088 169.82149 262.50819 381 20520 0 1219.7853 -118345.03 0 -118345.03 308390.97 2133.8136 871.21811 654.32402 892.48114 169.8216 262.5078 382 20520 0 1219.7855 -118345.03 0 -118345.03 308390.97 2133.8148 871.21841 654.32318 892.48159 169.82163 262.50751 383 20520 0 1219.7851 -118345.03 0 -118345.03 308390.97 2133.8153 871.21755 654.32239 892.48149 169.82139 262.5076 384 20520 0 1219.7846 -118345.03 0 -118345.03 308390.97 2133.8152 871.21684 654.32187 892.4815 169.82123 262.50768 385 20520 0 1219.7838 -118345.03 0 -118345.03 308390.97 2133.8144 871.21587 654.32115 892.48147 169.82121 262.50782 386 20520 0 1219.782 -118345.03 0 -118345.03 308390.97 2133.8127 871.21372 654.31959 892.48092 169.82141 262.50836 387 20520 0 1219.7789 -118345.03 0 -118345.03 308390.97 2133.81 871.21012 654.31671 892.4803 169.82185 262.50923 388 20520 0 1219.7768 -118345.03 0 -118345.03 308390.97 2133.8089 871.20754 654.31395 892.48051 169.82228 262.50965 389 20520 0 1219.7741 -118345.03 0 -118345.03 308390.97 2133.8105 871.20348 654.30844 892.48115 169.82287 262.50998 390 20520 0 1219.7728 -118345.03 0 -118345.03 308390.97 2133.8119 871.20141 654.30516 892.48126 169.82302 262.5104 391 20520 0 1219.7727 -118345.03 0 -118345.03 308390.97 2133.8117 871.20164 654.30468 892.48163 169.82296 262.51047 392 20520 0 1219.7721 -118345.03 0 -118345.03 308390.97 2133.8113 871.2015 654.30363 892.48216 169.82269 262.51032 393 20520 0 1219.7707 -118345.03 0 -118345.03 308390.97 2133.8123 871.19889 654.3008 892.48228 169.82207 262.50988 394 20520 0 1219.7698 -118345.03 0 -118345.03 308390.97 2133.8128 871.19724 654.29926 892.48266 169.82164 262.50963 395 20520 0 1219.7689 -118345.03 0 -118345.03 308390.97 2133.8109 871.1963 654.29958 892.48242 169.82165 262.5095 396 20520 0 1219.7671 -118345.03 0 -118345.03 308390.97 2133.8081 871.19412 654.29915 892.48175 169.8217 262.50927 397 20520 0 1219.7667 -118345.03 0 -118345.03 308390.97 2133.8081 871.19354 654.29843 892.4818 169.82165 262.50923 398 20520 0 1219.7663 -118345.03 0 -118345.03 308390.97 2133.8087 871.19306 654.29714 892.48227 169.82139 262.50931 399 20520 0 1219.7663 -118345.03 0 -118345.03 308390.97 2133.8087 871.19306 654.29714 892.48227 169.82139 262.50931 Loop time of 233.186 on 2 procs for 399 steps with 20520 atoms 99.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -118337.646646938 -118345.025325428 -118345.025325428 Force two-norm initial, final = 8.9402379 0.00044924505 Force max component initial, final = 0.78473958 1.5219388e-05 Final line search alpha, max atom move = 0.0625 9.5121177e-07 Iterations, force evaluations = 399 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.82 | 230.2 | 230.58 | 2.5 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.2862 | 2.6649 | 3.0437 | 23.2 | 1.14 Output | 0.052561 | 0.05918 | 0.0658 | 2.7 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2651 | | | 0.11 Nlocal: 10260 ave 10260 max 10260 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 13930 ave 13932 max 13928 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: 1.43605e+06 ave 1.43606e+06 max 1.43604e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2872100 Ave neighs/atom = 139.96589 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 ghost atom cutoff = 8 binsize = 4, bins = 22 33 7 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 : 399 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) = 14.23 | 14.23 | 14.23 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 399 20520 0 1219.7663 -118345.03 0 -118345.03 308390.97 2133.8087 871.19306 654.29714 892.48227 169.82139 262.50931 400 20520 0 724.04532 -118345.08 0 -118345.08 308443.86 1579.0286 401.25947 191.84787 888.87456 50.492661 157.60859 401 20520 0 326.75585 -118345.11 0 -118345.11 308486.29 1107.0619 36.082123 -162.87648 883.62624 -2.993341 80.98819 402 20520 0 70.939285 -118345.14 0 -118345.14 308513.6 754.58434 -178.7162 -363.05028 875.27018 -7.4357305 31.495685 403 20520 0 -11.028881 -118345.17 0 -118345.17 308522.28 549.63712 -209.19189 -373.53186 861.17594 1.3679204 5.1519108 404 20520 0 4.825367 -118345.19 0 -118345.19 308520.49 435.41055 -140.05024 -280.88421 839.43007 -2.0832727 -2.1419838 405 20520 0 -3.0587857 -118345.21 0 -118345.21 308521.25 326.77626 -108.11262 -227.83999 813.68605 3.8065747 0.87860668 406 20520 0 1.4137075 -118345.23 0 -118345.23 308520.71 253.5319 -73.964437 -175.32634 784.95688 -5.1322479 -2.3052785 407 20520 0 -1.2334545 -118345.24 0 -118345.24 308520.93 190.85307 -54.646194 -139.90724 753.78269 8.6070221 2.9900915 408 20520 0 0.57139488 -118345.25 0 -118345.25 308520.69 147.03411 -36.72033 -108.59959 720.76902 -14.24845 -5.4371774 409 20520 0 -0.74182269 -118345.26 0 -118345.26 308520.78 110.48722 -26.353561 -86.359123 686.16488 26.179442 9.7738567 410 20520 0 0.29282277 -118345.27 0 -118345.27 308520.62 85.748152 -16.86539 -68.004294 650.56873 -47.808637 -17.860269 411 20520 0 -0.13336092 -118345.28 0 -118345.28 308520.62 63.246862 -10.880822 -52.766123 613.9898 50.532199 19.013913 412 20520 0 -0.3068092 -118345.29 0 -118345.29 308520.6 47.332209 -6.3384449 -41.914191 576.96671 -22.261973 -8.2281135 413 20520 0 0.0079277473 -118345.29 0 -118345.29 308520.53 36.702203 -3.4667399 -33.211679 538.94069 32.418732 12.284022 414 20520 0 -0.17782487 -118345.3 0 -118345.3 308520.51 30.170314 -2.1394813 -28.564307 500.63272 -55.543164 -20.691095 415 20520 0 -0.17237813 -118345.31 0 -118345.31 308520.47 23.63629 -1.0851327 -23.068292 461.88472 23.070736 8.7918116 416 20520 0 -0.0201996 -118345.31 0 -118345.31 308520.42 20.596907 -0.46467795 -20.192828 422.99751 -29.761017 -11.039304 417 20520 0 -0.10304684 -118345.32 0 -118345.32 308520.4 17.084467 -0.38657504 -17.007032 383.76822 57.718476 21.782686 418 20520 0 -0.14629509 -118345.32 0 -118345.32 308520.37 15.378261 -0.3371422 -15.480004 344.63408 -2.4832816 -0.82668711 419 20520 0 0.15537705 -118345.33 0 -118345.33 308520.3 14.051466 -0.088317576 -13.497017 305.29271 12.116898 4.6514808 420 20520 0 -0.72439101 -118345.33 0 -118345.33 308520.37 12.258513 -0.9310713 -13.500615 266.0895 -68.250002 -25.569498 421 20520 0 -0.59506334 -118345.33 0 -118345.33 308520.32 10.023357 -0.79503582 -11.013511 226.67387 -0.96820811 -0.30054059 422 20520 0 2.5764914 -118345.34 0 -118345.34 308519.95 11.2176 2.437895 -5.9260205 187.35891 7.6856059 2.9732021 423 20520 0 -15.340124 -118345.34 0 -118345.34 308521.85 -7.7474502 -15.425536 -22.847386 148.12208 -75.317988 -28.399551 424 20520 0 -20.02287 -118345.34 0 -118345.34 308522.32 -14.413939 -20.070348 -25.584322 108.75027 -60.926227 -23.052874 425 20520 0 -4.8015396 -118345.34 0 -118345.34 308520.69 -0.0049323211 -4.8575999 -9.5420864 106.14554 11.837554 4.4315593 426 20520 0 85.248372 -118345.34 0 -118345.34 308511.02 88.118179 85.26178 82.365157 66.84515 28.420971 11.419836 427 20520 0 28.804574 -118345.34 0 -118345.34 308517.05 31.16409 28.785067 26.464564 47.152399 -14.663043 -5.1583372 428 20520 0 -8.5625497 -118345.34 0 -118345.34 308521.05 -6.5872372 -8.6064842 -10.493928 42.184889 -0.85053551 -0.29219377 429 20520 0 25.591863 -118345.34 0 -118345.34 308517.39 26.969874 25.598366 24.207348 32.35818 13.222297 4.8522759 430 20520 0 45.14893 -118345.34 0 -118345.34 308515.28 45.67897 45.21853 44.54929 12.694205 4.2038438 1.2875091 431 20520 0 14.787044 -118345.34 0 -118345.34 308518.53 15.245528 14.834333 14.281271 10.212582 -1.520052 -0.77010633 432 20520 0 1.6812921 -118345.34 0 -118345.34 308519.93 2.1053605 1.71217 1.2263457 9.921852 0.61225053 0.14563946 433 20520 0 -1.7351878 -118345.34 0 -118345.34 308520.3 -1.3116167 -1.71882 -2.1751268 9.3038826 -1.3127405 -0.454424 434 20520 0 -2.6920097 -118345.34 0 -118345.34 308520.4 -2.3818672 -2.7179431 -2.9762188 6.8335867 2.275323 1.0800813 435 20520 0 3.8220843 -118345.34 0 -118345.34 308519.7 4.0064106 3.7412084 3.7186338 1.9175793 -2.403274 -0.8382195 436 20520 0 4.1368298 -118345.34 0 -118345.34 308519.67 4.2188203 4.037907 4.153762 -0.54494634 -1.8660048 -0.7523169 437 20520 0 0.92391041 -118345.34 0 -118345.34 308520.01 0.9710169 0.83665111 0.96406322 -0.53637883 0.40976964 0.12851014 438 20520 0 0.11340612 -118345.34 0 -118345.34 308520.1 0.15400933 0.036405817 0.14980322 -0.5252026 0.1842315 0.056041164 439 20520 0 0.0019652483 -118345.34 0 -118345.34 308520.11 0.034811535 -0.061444943 0.032529153 -0.50853206 -0.097942035 -0.041089312 440 20520 0 -1.6005099 -118345.34 0 -118345.34 308520.28 -1.9373301 -1.1839074 -1.6802922 0.13132226 -0.11755188 0.15148581 441 20520 0 -0.37236909 -118345.34 0 -118345.34 308520.15 -0.980344 0.39818571 -0.53494899 0.76897493 0.14425721 0.20502379 442 20520 0 0.29475671 -118345.34 0 -118345.34 308520.08 -0.12897926 0.83730476 0.17594461 0.7351114 -0.27104476 -0.1362384 443 20520 0 0.72595957 -118345.34 0 -118345.34 308520.03 0.82627192 0.60283291 0.74877389 0.5997074 0.1010134 -0.26349665 444 20520 0 0.050922845 -118345.34 0 -118345.34 308520.1 0.30015396 -0.25471533 0.1073299 0.53507429 0.08513548 -0.11082642 445 20520 0 -0.057206783 -118345.34 0 -118345.34 308520.12 0.11029216 -0.24597223 -0.035940271 0.50287785 -0.15783241 0.016704386 446 20520 0 -0.045078563 -118345.34 0 -118345.34 308520.11 -0.038501618 -0.017731374 -0.079002696 0.43276709 0.12897879 0.24612898 447 20520 0 0.23084965 -118345.34 0 -118345.34 308520.08 -0.24092733 0.89950301 0.033973272 0.15417552 -0.19750494 -0.25736263 448 20520 0 0.066910243 -118345.34 0 -118345.34 308520.1 -0.71979828 1.1335905 -0.21306149 -0.13586959 0.10937256 -0.26387243 449 20520 0 -0.34648704 -118345.34 0 -118345.34 308520.15 -0.97280095 0.45092956 -0.51758975 -0.45566142 -0.036319555 0.34502267 450 20520 0 0.41580672 -118345.34 0 -118345.34 308520.06 0.20118332 0.61870379 0.42753305 -0.62674251 -0.10298075 -0.022617493 451 20520 0 -0.18328676 -118345.34 0 -118345.34 308520.13 -0.25183316 -0.176507 -0.12152011 -0.63359636 0.17480081 -0.014286649 452 20520 0 -0.89232844 -118345.34 0 -118345.34 308520.2 -0.56697713 -1.3650511 -0.74495706 -0.57571161 -0.2187614 -0.1608044 453 20520 0 -0.48149957 -118345.34 0 -118345.34 308520.16 0.32050256 -1.5194162 -0.24558505 -0.45716194 -0.22165942 -0.066487431 454 20520 0 0.12375351 -118345.34 0 -118345.34 308520.1 0.77765404 -0.71914553 0.31275201 -0.42361386 0.19560137 0.080281289 455 20520 0 0.39775439 -118345.34 0 -118345.34 308520.07 0.63356115 0.11280816 0.44689387 -0.34207015 -0.16166085 -0.078716072 456 20520 0 -0.095556177 -118345.34 0 -118345.34 308520.12 -0.075136546 -0.1065437 -0.10498829 -0.29421736 0.091355256 0.025682793 457 20520 0 -0.28392658 -118345.34 0 -118345.34 308520.14 -0.52843387 0.030603812 -0.35394969 -0.19885377 -0.1843685 -0.04239071 458 20520 0 0.065247101 -118345.34 0 -118345.34 308520.1 -0.56456626 0.83129233 -0.070984763 -0.016750541 0.010507323 0.049699271 459 20520 0 0.4611252 -118345.34 0 -118345.34 308520.06 0.67754504 -0.15320205 0.85903261 1.2041739 0.72927785 -0.68867938 460 20520 0 0.069418717 -118345.34 0 -118345.34 308520.1 0.71235584 -1.1441142 0.64001454 1.8026179 -0.21393921 -0.67545374 461 20520 0 -0.16951568 -118345.34 0 -118345.34 308520.13 0.46893677 -1.2756311 0.29814726 1.9257232 0.059193808 0.18427517 462 20520 0 0.52077224 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0 0.30769594 -118345.34 0 -118345.34 308520.08 0.33963513 0.2397632 0.34368948 0.027329358 0.06977536 0.010851053 471 20520 0 0.86763691 -118345.34 0 -118345.34 308520.02 0.80783112 1.0030008 0.79207878 0.017351224 -0.15490569 -0.22191673 472 20520 0 -0.98084638 -118345.34 0 -118345.34 308520.21 -1.2887678 -0.32062486 -1.3331465 -0.023174305 0.24217673 -0.046808655 473 20520 0 -1.2384869 -118345.34 0 -118345.34 308520.24 -2.1183459 0.68306174 -2.2801765 -0.17599019 -0.81504445 0.40925722 474 20520 0 2.5163402 -118345.34 0 -118345.34 308519.84 0.80547397 6.1933389 0.55020765 -0.49580592 0.8581737 1.2383494 475 20520 0 5.8218693 -118345.34 0 -118345.34 308519.49 2.1973011 13.557051 1.7112557 -1.7088481 0.64176488 -1.2534998 476 20520 0 -7.4154259 -118345.34 0 -118345.34 308520.9 -11.300589 0.81695182 -11.76264 -2.934378 -1.9431759 -1.8042605 477 20520 0 -12.118904 -118345.34 0 -118345.34 308521.41 -14.368312 -7.7571562 -14.231244 -5.3689844 3.0289536 3.6728464 478 20520 0 9.2443744 -118345.34 0 -118345.34 308519.11 9.7867943 7.449192 10.497137 -7.7213229 -2.4932924 1.7251469 479 20520 0 12.456643 -118345.34 0 -118345.34 308518.77 15.987455 3.8160755 17.566399 -10.035138 -0.40373354 -2.2112015 480 20520 0 -0.094797561 -118345.34 0 -118345.34 308520.11 3.4723741 -8.9173898 5.1606231 -10.364026 1.1363143 -1.3291908 481 20520 0 -1.6894831 -118345.34 0 -118345.34 308520.28 -0.39443432 -5.3603974 0.68638224 -9.4393374 -3.6678213 1.0213476 482 20520 0 -0.60644949 -118345.34 0 -118345.34 308520.17 -1.4476679 0.39273673 -0.76441728 -8.3657948 0.026935151 3.1578715 483 20520 0 0.52576556 -118345.34 0 -118345.34 308520.05 -0.61981334 2.2260419 -0.028931837 -7.7288404 0.098427417 -0.061055532 484 20520 0 -4.5242637 -118345.34 0 -118345.34 308520.59 -4.1847138 -5.7557476 -3.6323296 -5.2562841 -1.2981893 -0.45525762 485 20520 0 -0.99733045 -118345.34 0 -118345.34 308520.21 -0.1773187 -3.1762592 0.36158656 -4.0201377 0.64780484 0.30713512 486 20520 0 2.1203706 -118345.34 0 -118345.34 308519.88 2.7319988 0.48873913 3.1403739 -3.4022141 -0.92927304 -0.37524891 487 20520 0 4.6290636 -118345.34 0 -118345.34 308519.61 3.9849175 5.9401775 3.9620958 -0.94963132 -0.74178735 -0.54877287 488 20520 0 0.46829492 -118345.34 0 -118345.34 308520.06 -0.37433878 2.2339351 -0.45471153 -0.34200518 0.5337778 0.068168387 489 20520 0 -0.21254303 -118345.34 0 -118345.34 308520.13 -0.96367232 1.3716285 -1.0455853 -0.28204645 0.075861778 -0.02599479 490 20520 0 0.82952809 -118345.34 0 -118345.34 308520.02 0.74024066 1.0113667 0.73697688 -0.2335663 -0.47146744 -0.033502844 491 20520 0 0.4109894 -118345.34 0 -118345.34 308520.07 0.56537564 0.060227225 0.60736532 -0.20978333 0.018710663 0.12198258 492 20520 0 -0.19636945 -118345.34 0 -118345.34 308520.13 -0.076645507 -0.47275981 -0.039703038 -0.19952936 -0.030988051 -0.018724793 493 20520 0 -0.040508492 -118345.34 0 -118345.34 308520.11 -0.049506574 -0.040953183 -0.031065719 -0.16520575 0.11506445 -0.069348942 494 20520 0 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-118345.34 308520.29 -2.090149 -1.5662117 -1.2816829 -0.5539179 -0.4522598 -0.38780345 747 20520 0 -0.74776502 -118345.34 0 -118345.34 308520.19 -1.0675142 -0.70994835 -0.46583248 -0.5635824 0.0018011581 -0.13499375 748 20520 0 -0.15627086 -118345.34 0 -118345.34 308520.13 -0.43735806 -0.1232525 0.091797976 -0.5560209 0.013861659 -0.051952851 749 20520 0 0.44713375 -118345.34 0 -118345.34 308520.06 0.33026724 0.45848507 0.55264893 -0.51611962 -0.041302839 0.088629406 750 20520 0 -0.096801177 -118345.34 0 -118345.34 308520.12 0.090610057 -0.12645905 -0.25455454 -0.40918361 0.040335013 0.11902496 751 20520 0 0.0097407358 -118345.34 0 -118345.34 308520.11 0.1960857 -0.017381454 -0.14948204 -0.32943392 -0.1430612 -0.1521357 752 20520 0 0.17005418 -118345.34 0 -118345.34 308520.09 0.2779025 0.15789471 0.074365329 -0.16134722 0.076514447 -0.25627117 753 20520 0 -0.15073851 -118345.34 0 -118345.34 308520.13 -0.16214705 -0.14360355 -0.14646493 0.0087685571 0.052739363 0.1287038 754 20520 0 0.040449063 -118345.34 0 -118345.34 308520.11 -0.024736871 0.054506909 0.091577149 0.095488525 -0.18692986 0.053478082 755 20520 0 0.66321443 -118345.34 0 -118345.34 308520.04 0.41078112 0.6951816 0.88368056 0.43838709 -0.003942444 -0.19687433 756 20520 0 -0.22527124 -118345.34 0 -118345.34 308520.13 -0.58126421 -0.18769821 0.093148698 0.76427732 0.27402777 -0.10991594 757 20520 0 -0.72825371 -118345.34 0 -118345.34 308520.19 -1.044816 -0.69946789 -0.44047723 1.067404 -0.37739939 0.0027637009 758 20520 0 -0.52599271 -118345.34 0 -118345.34 308520.17 -0.74359941 -0.51174923 -0.3226295 1.3609078 -0.50336233 0.24547246 759 20520 0 -0.07063704 -118345.34 0 -118345.34 308520.12 -0.23633251 -0.061589578 0.086010971 1.3948216 0.031872902 0.27430997 760 20520 0 0.11421353 -118345.34 0 -118345.34 308520.1 0.022313587 0.11976371 0.20056331 1.3087659 -0.072254075 -0.14467936 761 20520 0 -0.2914882 -118345.34 0 -118345.34 308520.14 -0.17831803 -0.29559809 -0.40054848 0.96315951 0.50686886 0.091929729 762 20520 0 -0.4919245 -118345.34 0 -118345.34 308520.16 -0.014656871 -0.51202472 -0.94909192 0.28306535 0.1175235 0.11207561 763 20520 0 -0.054768412 -118345.34 0 -118345.34 308520.12 0.35711496 -0.071720406 -0.44969979 0.28721583 -0.053666146 0.0039569051 764 20520 0 0.20409047 -118345.34 0 -118345.34 308520.09 0.37934561 0.1971129 0.035812885 0.29431763 0.19980041 0.030275594 765 20520 0 0.13288465 -118345.34 0 -118345.34 308520.1 0.057206493 0.13649248 0.20495498 0.29359965 -0.030738617 -0.071339432 766 20520 0 -0.24964835 -118345.34 0 -118345.34 308520.14 -0.37378828 -0.24427567 -0.1308811 0.26137248 0.042369872 0.067682356 767 20520 0 0.16597013 -118345.34 0 -118345.34 308520.09 -0.0037972648 0.17392398 0.32778367 -0.041803146 -0.30887052 0.19446845 768 20520 0 0.2942781 -118345.34 0 -118345.34 308520.08 0.11826846 0.30223913 0.4623267 -0.35055885 0.11045426 0.2210561 769 20520 0 -0.28871652 -118345.34 0 -118345.34 308520.14 -0.40659868 -0.28407163 -0.17547924 -0.5119722 -0.088108293 -0.21921713 770 20520 0 -0.63735031 -118345.34 0 -118345.34 308520.18 -0.56473552 -0.64243615 -0.70487926 -0.85023451 0.023340072 -0.56078877 771 20520 0 0.77070646 -118345.34 0 -118345.34 308520.03 1.2244455 0.74805207 0.33962184 -1.5357614 0.41778274 0.13362617 772 20520 0 0.72398135 -118345.34 0 -118345.34 308520.03 1.3138101 0.69479122 0.16334275 -1.8688321 -0.088220895 0.28002495 773 20520 0 -1.2807646 -118345.34 0 -118345.34 308520.25 -0.91087187 -1.3017817 -1.6296401 -1.8470521 -0.10730687 -0.16360545 774 20520 0 -1.0923449 -118345.34 0 -118345.34 308520.23 -1.8967622 -1.0603218 -0.3199507 -1.3853509 0.86876478 -0.82175928 775 20520 0 0.78668264 -118345.34 0 -118345.34 308520.02 -0.89516483 0.86134371 2.393869 -0.92951989 -0.11196677 -0.84289063 776 20520 0 -0.14101247 -118345.34 0 -118345.34 308520.12 -1.638281 -0.07438381 1.2896274 -0.7431088 0.058791323 0.80371375 777 20520 0 -1.2646108 -118345.34 0 -118345.34 308520.25 -0.96316654 -1.2790482 -1.5516176 -0.41420349 -0.75766561 0.5056534 778 20520 0 -0.40469844 -118345.34 0 -118345.34 308520.15 0.25918009 -0.43531095 -1.0379645 -0.31527048 0.01122877 0.29230035 779 20520 0 0.25322296 -118345.34 0 -118345.34 308520.08 0.74001169 0.23106839 -0.2114112 -0.26701852 -0.078951084 -0.080870185 780 20520 0 0.0099918971 -118345.34 0 -118345.34 308520.11 0.25640518 -0.0015756807 -0.22485381 -0.20461767 0.15145754 -0.062487964 781 20520 0 -0.17352436 -118345.34 0 -118345.34 308520.13 -0.1728276 -0.17381269 -0.17393279 -0.1354179 -0.18373576 -0.044629941 782 20520 0 -0.17352436 -118345.34 0 -118345.34 308520.13 -0.1728276 -0.17381269 -0.17393279 -0.1354179 -0.18373576 -0.044629941 Loop time of 420.474 on 2 procs for 383 steps with 20520 atoms 99.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -118345.025325428 -118345.342814396 -118345.342814396 Force two-norm initial, final = 523.35214 0.19075913 Force max component initial, final = 410.72087 0.16475374 Final line search alpha, max atom move = 4.3030594e-07 7.0894513e-08 Iterations, force evaluations = 383 3097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.54 | 414.74 | 414.94 | 1.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.1317 | 4.3312 | 4.5306 | 9.6 | 1.03 Output | 0.044798 | 0.049741 | 0.054683 | 2.2 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.354 | | | 0.32 Nlocal: 10260 ave 10270 max 10250 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 13821.5 ave 13828 max 13815 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: 1.43622e+06 ave 1.43762e+06 max 1.43482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2872440 Ave neighs/atom = 139.98246 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:10:58