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 = 0.130 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_912978207512_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 = 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 942.05693 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 2193.2892 961.04981 766.92273 897.00347 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 971.50894 757.34443 901.51927 149.70862 231.123 5 20520 0 1314.4136 -118343.49 0 -118343.49 308390.98 2213.9001 978.78086 750.55998 907.31232 154.94078 236.58944 6 20520 0 1316.0182 -118343.7 0 -118343.7 308390.98 2221.8048 983.61321 742.63656 911.53563 159.41397 242.26016 7 20520 0 1313.4767 -118343.75 0 -118343.75 308390.98 2218.1703 980.51618 741.74364 910.43097 159.37416 242.82758 8 20520 0 1306.3088 -118343.86 0 -118343.86 308390.98 2207.0855 971.65526 740.18552 906.71677 161.02993 246.27371 9 20520 0 1305.2034 -118343.91 0 -118343.91 308390.98 2205.8802 970.72362 739.00656 907.05527 161.95123 246.70971 10 20520 0 1303.7849 -118343.99 0 -118343.99 308390.98 2204.7868 970.16253 736.40521 907.04075 163.67088 248.09449 11 20520 0 1302.2175 -118344.08 0 -118344.08 308390.98 2202.3443 969.14401 735.16432 904.22633 166.69047 251.86989 12 20520 0 1299.9003 -118344.15 0 -118344.15 308390.98 2199.5002 967.2656 732.93511 902.02725 169.02728 255.57838 13 20520 0 1297.3823 -118344.21 0 -118344.21 308390.98 2198.2861 964.82615 729.03477 903.53531 168.99768 255.93138 14 20520 0 1295.1475 -118344.23 0 -118344.23 308390.98 2195.2025 962.00359 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 169.58758 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 959.70896 728.40785 902.11322 167.49967 253.82389 19 20520 0 1291.6674 -118344.34 0 -118344.34 308390.98 2189.4617 956.92362 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 952.62273 727.15732 900.5101 168.01169 255.01733 22 20520 0 1286.3567 -118344.39 0 -118344.39 308390.98 2182.0194 950.38999 726.66063 899.9424 168.58266 255.96565 23 20520 0 1286.2829 -118344.39 0 -118344.39 308390.98 2182.2856 950.44222 726.12088 900.24178 168.55643 255.75534 24 20520 0 1286.672 -118344.4 0 -118344.4 308390.98 2183.424 951.14573 725.44634 900.39543 168.11484 255.08624 25 20520 0 1286.9286 -118344.41 0 -118344.41 308390.98 2184.1861 951.676 724.92385 900.33339 168.06448 254.80373 26 20520 0 1286.371 -118344.42 0 -118344.42 308390.98 2183.3066 951.00534 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 948.08712 723.68529 899.98045 169.2 256.84098 29 20520 0 1283.7849 -118344.44 0 -118344.44 308390.98 2180.0879 947.87098 723.39595 899.96489 169.27494 256.78401 30 20520 0 1283.9069 -118344.45 0 -118344.45 308390.98 2180.471 948.14456 723.105 899.68166 168.78386 256.05092 31 20520 0 1284.1199 -118344.46 0 -118344.46 308390.98 2181.1039 948.62534 722.63035 899.22876 168.46152 255.28236 32 20520 0 1282.9231 -118344.48 0 -118344.48 308390.98 2179.8795 947.2879 721.60196 899.24768 168.85882 255.7642 33 20520 0 1281.7107 -118344.5 0 -118344.5 308390.98 2178.5741 945.78578 720.77205 899.23798 169.00101 256.30448 34 20520 0 1279.8688 -118344.51 0 -118344.51 308390.98 2176.3294 943.50676 719.77022 899.22426 169.60631 257.41308 35 20520 0 1278.0265 -118344.52 0 -118344.52 308390.98 2173.6696 941.26599 719.14392 898.81939 169.97092 258.30762 36 20520 0 1273.8376 -118344.56 0 -118344.56 308390.98 2167.7587 936.32268 717.43141 896.83805 170.81821 259.62899 37 20520 0 1269.7318 -118344.64 0 -118344.64 308390.98 2165.8595 932.20103 711.13481 897.21963 170.1892 258.25047 38 20520 0 1266.9272 -118344.68 0 -118344.68 308390.98 2163.347 929.15264 708.28195 895.76793 169.87587 258.14622 39 20520 0 1265.1546 -118344.7 0 -118344.7 308390.98 2160.7375 927.18701 707.5393 894.88316 170.3998 259.07912 40 20520 0 1264.7699 -118344.71 0 -118344.71 308390.98 2160.2656 926.82842 707.21564 895.17346 170.57948 259.51672 41 20520 0 1264.5154 -118344.71 0 -118344.71 308390.98 2159.9127 926.50288 707.13068 895.12402 170.73963 259.77537 42 20520 0 1264.2228 -118344.71 0 -118344.71 308390.98 2159.6612 926.2166 706.79048 895.42869 170.82716 260.05947 43 20520 0 1263.7942 -118344.72 0 -118344.72 308390.98 2159.3083 925.71444 706.36005 895.56651 171.04537 260.40968 44 20520 0 1262.4233 -118344.73 0 -118344.73 308390.98 2158.6737 924.22202 704.3742 896.07303 170.71823 260.38407 45 20520 0 1258.449 -118344.78 0 -118344.78 308390.98 2157.2749 920.29108 697.781 897.58369 170.54409 260.46145 46 20520 0 1258.0559 -118344.79 0 -118344.79 308390.98 2156.862 919.84374 697.46189 897.41311 170.61968 260.46912 47 20520 0 1257.3705 -118344.8 0 -118344.8 308390.98 2155.8532 918.94256 697.31579 896.83329 170.37411 260.25119 48 20520 0 1257.0796 -118344.81 0 -118344.81 308390.98 2155.2703 918.39708 697.57154 896.57215 170.32512 260.04716 49 20520 0 1256.6571 -118344.81 0 -118344.81 308390.98 2154.7479 917.65167 697.57177 896.36135 169.92832 259.60494 50 20520 0 1255.9795 -118344.82 0 -118344.82 308390.98 2153.6222 916.63542 697.68082 896.075 169.70551 259.25368 51 20520 0 1255.6479 -118344.82 0 -118344.82 308390.98 2152.8694 916.1579 697.9163 895.81623 169.65315 259.21181 52 20520 0 1255.6926 -118344.82 0 -118344.82 308390.98 2153.1617 916.26498 697.65108 895.96918 169.65043 259.33628 53 20520 0 1255.7823 -118344.83 0 -118344.83 308390.98 2153.3709 916.52073 697.45532 896.19636 169.7949 259.49198 54 20520 0 1255.8426 -118344.83 0 -118344.83 308390.98 2153.6798 916.76862 697.0795 896.33538 169.87893 259.66666 55 20520 0 1255.7139 -118344.83 0 -118344.83 308390.98 2153.6254 916.63089 696.88529 896.24487 169.83959 259.68821 56 20520 0 1255.315 -118344.83 0 -118344.83 308390.98 2153.1178 916.11764 696.7097 895.98565 169.86926 259.70137 57 20520 0 1255.1342 -118344.83 0 -118344.83 308390.98 2152.7578 915.90268 696.74221 895.85269 169.88097 259.70457 58 20520 0 1254.6039 -118344.84 0 -118344.84 308390.98 2152.1395 915.28547 696.38672 895.54671 170.00415 259.84014 59 20520 0 1253.8997 -118344.84 0 -118344.84 308390.98 2151.3131 914.54801 695.83805 895.37387 170.10597 260.02569 60 20520 0 1250.6565 -118344.85 0 -118344.85 308390.98 2147.7539 911.07294 693.14279 893.91125 171.17015 261.44142 61 20520 0 1247.2701 -118344.86 0 -118344.86 308390.98 2144.4614 907.75844 689.59057 892.61928 172.10758 262.89084 62 20520 0 1246.3767 -118344.87 0 -118344.87 308390.98 2143.9649 907.08968 688.07547 892.75209 172.05028 263.01117 63 20520 0 1247.0944 -118344.88 0 -118344.88 308390.98 2145.5116 908.11722 687.65445 893.51236 171.65624 262.48912 64 20520 0 1247.8964 -118344.89 0 -118344.89 308390.98 2146.666 908.62809 688.39502 893.61324 171.05117 261.79131 65 20520 0 1247.8797 -118344.89 0 -118344.89 308390.98 2146.7972 908.52591 688.31587 893.98673 170.89595 261.68376 66 20520 0 1247.3362 -118344.9 0 -118344.9 308390.98 2145.7914 907.75849 688.45866 893.6573 170.85778 261.68134 67 20520 0 1246.8983 -118344.9 0 -118344.9 308390.98 2144.9561 907.15408 688.58466 893.50704 170.84825 261.66334 68 20520 0 1246.3697 -118344.9 0 -118344.9 308390.98 2144.0959 906.33428 688.67888 893.2723 170.73866 261.51706 69 20520 0 1246.3406 -118344.9 0 -118344.9 308390.98 2144.1725 906.24955 688.59972 893.27247 170.67053 261.43249 70 20520 0 1246.5908 -118344.9 0 -118344.9 308390.98 2144.7821 906.55247 688.43786 893.52957 170.58809 261.31278 71 20520 0 1246.7616 -118344.9 0 -118344.9 308390.98 2145.0949 906.79107 688.39877 893.63774 170.52996 261.22286 72 20520 0 1247.0426 -118344.9 0 -118344.9 308390.98 2145.8949 907.14938 688.08365 893.8885 170.41906 261.07739 73 20520 0 1246.9149 -118344.91 0 -118344.91 308390.98 2146.2288 906.95087 687.56507 894.26031 170.31952 260.97319 74 20520 0 1245.3682 -118344.91 0 -118344.91 308390.98 2144.4522 904.8267 686.82574 894.14597 170.31832 261.09508 75 20520 0 1244.0255 -118344.92 0 -118344.92 308390.98 2142.9225 903.0713 686.08281 893.65065 170.32183 261.23357 76 20520 0 1244.2806 -118344.92 0 -118344.92 308390.98 2143.6027 903.52997 685.7093 893.81691 170.21975 261.07726 77 20520 0 1244.4633 -118344.92 0 -118344.92 308390.98 2143.96 903.79216 685.6376 893.92206 170.15965 260.9493 78 20520 0 1244.5368 -118344.92 0 -118344.92 308390.98 2144.1719 903.77645 685.66214 893.94563 170.12917 260.88893 79 20520 0 1244.6936 -118344.92 0 -118344.92 308390.98 2144.6071 904.00021 685.47344 894.12976 170.09252 260.84242 80 20520 0 1244.6166 -118344.92 0 -118344.92 308390.98 2144.6034 903.94883 685.29754 894.01464 170.08843 260.85028 81 20520 0 1244.0111 -118344.93 0 -118344.93 308390.98 2144.1453 903.24063 684.64746 893.92372 170.21442 261.12493 82 20520 0 1241.6809 -118344.93 0 -118344.93 308390.98 2142.6268 899.94795 682.468 893.60461 170.48176 261.91647 83 20520 0 1240.0808 -118344.94 0 -118344.94 308390.98 2141.3372 897.77146 681.13374 892.91404 170.71682 262.53782 84 20520 0 1239.7344 -118344.94 0 -118344.94 308390.98 2141.0462 897.54395 680.61316 892.71045 170.69885 262.53054 85 20520 0 1240.0113 -118344.95 0 -118344.95 308390.98 2141.8271 898.04401 680.16285 893.10016 170.4687 262.13742 86 20520 0 1240.2049 -118344.95 0 -118344.95 308390.98 2142.3058 898.41221 679.89686 893.25687 170.29607 261.81979 87 20520 0 1240.2992 -118344.95 0 -118344.95 308390.98 2142.5921 898.64168 679.66387 893.38364 170.10921 261.49249 88 20520 0 1240.0857 -118344.95 0 -118344.95 308390.98 2142.3394 898.40875 679.50907 893.46453 170.11455 261.54226 89 20520 0 1239.708 -118344.96 0 -118344.96 308390.98 2141.6809 897.92056 679.52248 893.35218 170.2183 261.7486 90 20520 0 1239.642 -118344.96 0 -118344.96 308390.98 2141.536 897.8148 679.57524 893.27763 170.22952 261.76082 91 20520 0 1239.3843 -118344.96 0 -118344.96 308390.98 2141.0816 897.40757 679.66371 893.08943 170.22389 261.75396 92 20520 0 1239.11 -118344.96 0 -118344.96 308390.98 2140.7888 897.01528 679.52595 893.06851 170.17032 261.702 93 20520 0 1238.5025 -118344.96 0 -118344.96 308390.98 2140.0766 896.12973 679.30121 892.77959 169.9374 261.30508 94 20520 0 1238.2173 -118344.96 0 -118344.96 308390.98 2139.9226 895.70636 679.02293 892.75665 169.80468 261.10223 95 20520 0 1238.2549 -118344.96 0 -118344.96 308390.98 2140.1523 895.76269 678.84959 892.9104 169.81098 261.13671 96 20520 0 1238.3411 -118344.96 0 -118344.96 308390.98 2140.5243 895.87662 678.62246 893.11006 169.84572 261.2076 97 20520 0 1238.2951 -118344.96 0 -118344.96 308390.98 2140.6033 895.87951 678.40234 893.14056 169.95956 261.36401 98 20520 0 1238.2541 -118344.96 0 -118344.96 308390.98 2140.5845 895.89208 678.28563 893.14561 169.98998 261.40258 99 20520 0 1238.1214 -118344.97 0 -118344.97 308390.98 2140.4228 895.73298 678.20841 893.04082 170.03043 261.47086 100 20520 0 1237.9423 -118344.97 0 -118344.97 308390.98 2140.4323 895.52417 677.87031 893.07551 170.05564 261.4774 101 20520 0 1237.5267 -118344.97 0 -118344.97 308390.98 2140.4762 895.02317 677.08065 893.15858 170.1779 261.66075 102 20520 0 1237.3754 -118344.97 0 -118344.97 308390.98 2140.2664 894.81786 677.04182 893.01475 170.24847 261.81935 103 20520 0 1237.1345 -118344.97 0 -118344.97 308390.98 2140.0045 894.50078 676.8981 892.83786 170.33151 262.03339 104 20520 0 1237.0255 -118344.97 0 -118344.97 308390.98 2140.2493 894.40967 676.41767 893.10093 170.32236 262.04452 105 20520 0 1236.9409 -118344.97 0 -118344.97 308390.98 2140.3593 894.3193 676.14407 893.23552 170.29911 262.03064 106 20520 0 1236.7868 -118344.97 0 -118344.97 308390.98 2139.9898 894.04996 676.3206 892.91529 170.22278 261.91314 107 20520 0 1236.5162 -118344.97 0 -118344.97 308390.98 2139.7251 893.60468 676.21889 892.65623 170.01112 261.59923 108 20520 0 1236.3753 -118344.98 0 -118344.98 308390.98 2139.9004 893.4489 675.7766 892.93979 169.94166 261.52199 109 20520 0 1236.1137 -118344.98 0 -118344.98 308390.98 2139.5615 893.10372 675.67584 892.994 169.9566 261.55518 110 20520 0 1236.0016 -118344.98 0 -118344.98 308390.98 2139.3433 892.92908 675.73234 892.8305 169.97417 261.6064 111 20520 0 1235.981 -118344.98 0 -118344.98 308390.98 2139.3726 892.91388 675.65665 892.84301 169.99715 261.64899 112 20520 0 1235.9092 -118344.98 0 -118344.98 308390.98 2139.5487 892.86909 675.30969 892.99603 170.01656 261.64106 113 20520 0 1235.5937 -118344.98 0 -118344.98 308390.98 2139.533 892.46529 674.78272 892.85195 170.11644 261.8043 114 20520 0 1235.0247 -118344.98 0 -118344.98 308390.98 2139.8027 891.839 673.4325 892.89733 170.32335 262.12114 115 20520 0 1234.6774 -118344.98 0 -118344.98 308390.98 2139.8888 891.45277 672.69061 893.10505 170.39227 262.23962 116 20520 0 1234.1712 -118344.99 0 -118344.99 308390.98 2139.2252 890.70472 672.58365 892.91172 170.37884 262.28522 117 20520 0 1233.6474 -118344.99 0 -118344.99 308390.98 2138.4772 889.97291 672.49195 892.75632 170.28506 262.25787 118 20520 0 1233.3984 -118344.99 0 -118344.99 308390.98 2138.1281 889.592 672.47493 892.6008 170.20597 262.22662 119 20520 0 1233.3555 -118344.99 0 -118344.99 308390.98 2138.1503 889.48063 672.43546 892.52461 170.06841 262.00418 120 20520 0 1233.4375 -118344.99 0 -118344.99 308390.98 2138.391 889.58772 672.33388 892.61477 169.97635 261.85528 121 20520 0 1233.442 -118344.99 0 -118344.99 308390.98 2138.4092 889.58043 672.33639 892.60927 169.99658 261.89314 122 20520 0 1233.3859 -118344.99 0 -118344.99 308390.98 2138.3506 889.49466 672.31258 892.61541 170.0155 261.90226 123 20520 0 1233.3245 -118344.99 0 -118344.99 308390.98 2138.3439 889.42982 672.19972 892.67635 170.03912 261.93287 124 20520 0 1233.0525 -118344.99 0 -118344.99 308390.98 2138.2741 889.15532 671.72805 892.81718 170.07861 261.93757 125 20520 0 1232.8271 -118344.99 0 -118344.99 308390.98 2138.1075 888.86927 671.50438 892.74349 170.09107 261.95048 126 20520 0 1232.8184 -118344.99 0 -118344.99 308390.98 2138.1108 888.8187 671.52565 892.68764 170.06937 261.94491 127 20520 0 1232.8154 -118344.99 0 -118344.99 308390.98 2138.1633 888.79208 671.4907 892.69318 169.99992 261.85515 128 20520 0 1232.7956 -118344.99 0 -118344.99 308390.98 2138.1762 888.74221 671.46823 892.67106 169.95127 261.83134 129 20520 0 1232.7652 -118344.99 0 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169.82258 262.5042 286 20520 0 1219.7715 -118345.03 0 -118345.03 308390.98 2133.7365 871.21343 654.36468 892.4755 169.82273 262.50417 287 20520 0 1219.7711 -118345.03 0 -118345.03 308390.98 2133.7365 871.21205 654.36481 892.47534 169.82232 262.50445 288 20520 0 1219.7709 -118345.03 0 -118345.03 308390.98 2133.7371 871.21116 654.36443 892.47552 169.82243 262.50409 289 20520 0 1219.771 -118345.03 0 -118345.03 308390.98 2133.7374 871.21163 654.36381 892.47575 169.82267 262.50394 290 20520 0 1219.7703 -118345.03 0 -118345.03 308390.98 2133.7366 871.21113 654.36332 892.47531 169.8223 262.50445 291 20520 0 1219.769 -118345.03 0 -118345.03 308390.98 2133.7353 871.20984 654.36185 892.47503 169.82264 262.50388 292 20520 0 1219.7603 -118345.03 0 -118345.03 308390.98 2133.7324 871.19879 654.34987 892.47619 169.82334 262.50496 293 20520 0 1219.7446 -118345.03 0 -118345.03 308390.98 2133.7262 871.17724 654.33055 892.47661 169.82431 262.50526 294 20520 0 1219.7316 -118345.03 0 -118345.03 308390.98 2133.7201 871.15775 654.3169 892.47497 169.82435 262.50369 295 20520 0 1219.7293 -118345.03 0 -118345.03 308390.98 2133.722 871.15452 654.31138 892.47611 169.82303 262.5056 296 20520 0 1219.7307 -118345.03 0 -118345.03 308390.98 2133.7247 871.15694 654.31054 892.47728 169.82351 262.50552 297 20520 0 1219.732 -118345.03 0 -118345.03 308390.98 2133.7262 871.15921 654.31045 892.47769 169.82305 262.50604 298 20520 0 1219.7311 -118345.03 0 -118345.03 308390.98 2133.7263 871.15823 654.30881 892.47831 169.8231 262.50574 299 20520 0 1219.7302 -118345.03 0 -118345.03 308390.98 2133.7272 871.15733 654.30612 892.47983 169.82264 262.50656 300 20520 0 1219.7294 -118345.03 0 -118345.03 308390.98 2133.7274 871.1565 654.30418 892.48069 169.82264 262.50646 301 20520 0 1219.7292 -118345.03 0 -118345.03 308390.98 2133.7262 871.15649 654.30504 892.47969 169.82278 262.50603 302 20520 0 1219.7292 -118345.03 0 -118345.03 308390.98 2133.7255 871.15673 654.30545 892.47909 169.82253 262.50642 303 20520 0 1219.729 -118345.03 0 -118345.03 308390.98 2133.7257 871.15651 654.30487 892.47935 169.82256 262.50637 304 20520 0 1219.7273 -118345.03 0 -118345.03 308390.98 2133.7245 871.15392 654.30357 892.47911 169.82255 262.50559 305 20520 0 1219.7254 -118345.03 0 -118345.03 308390.98 2133.7233 871.15089 654.30203 892.47848 169.82199 262.50583 306 20520 0 1219.7242 -118345.03 0 -118345.03 308390.98 2133.7227 871.14895 654.30099 892.47744 169.82228 262.50504 307 20520 0 1219.7203 -118345.03 0 -118345.03 308390.98 2133.7201 871.14295 654.29792 892.47478 169.82094 262.50572 308 20520 0 1219.7144 -118345.03 0 -118345.03 308390.98 2133.7182 871.13421 654.29071 892.47311 169.82022 262.50564 309 20520 0 1219.7089 -118345.03 0 -118345.03 308390.98 2133.7183 871.12678 654.28158 892.47437 169.82103 262.50442 310 20520 0 1219.7061 -118345.03 0 -118345.03 308390.98 2133.7174 871.12305 654.27772 892.47531 169.82068 262.50499 311 20520 0 1219.705 -118345.03 0 -118345.03 308390.98 2133.7177 871.12176 654.27544 892.47648 169.82161 262.50441 312 20520 0 1219.7034 -118345.03 0 -118345.03 308390.98 2133.7189 871.12081 654.27053 892.47946 169.82171 262.50692 313 20520 0 1219.7034 -118345.03 0 -118345.03 308390.98 2133.7197 871.12153 654.26899 892.48043 169.82209 262.50735 314 20520 0 1219.704 -118345.03 0 -118345.03 308390.98 2133.7199 871.12237 654.26969 892.47996 169.82193 262.50709 315 20520 0 1219.704 -118345.03 0 -118345.03 308390.98 2133.7198 871.12257 654.26968 892.47992 169.82172 262.50723 316 20520 0 1219.7029 -118345.03 0 -118345.03 308390.98 2133.7192 871.12078 654.26881 892.47986 169.82183 262.50618 317 20520 0 1219.7021 -118345.03 0 -118345.03 308390.98 2133.7187 871.11941 654.26833 892.47978 169.82137 262.50612 318 20520 0 1219.7023 -118345.03 0 -118345.03 308390.98 2133.7187 871.11972 654.26856 892.47971 169.8211 262.50644 319 20520 0 1219.702 -118345.03 0 -118345.03 308390.98 2133.7185 871.11929 654.26809 892.47955 169.82151 262.50617 320 20520 0 1219.6983 -118345.03 0 -118345.03 308390.98 2133.7152 871.11579 654.26404 892.47921 169.82221 262.50742 321 20520 0 1219.6922 -118345.03 0 -118345.03 308390.98 2133.7109 871.10933 654.25633 892.48062 169.82251 262.50918 322 20520 0 1219.689 -118345.03 0 -118345.03 308390.98 2133.7115 871.10479 654.25067 892.48244 169.82325 262.50886 323 20520 0 1219.6903 -118345.03 0 -118345.03 308390.98 2133.7151 871.10547 654.25025 892.4832 169.82268 262.50926 324 20520 0 1219.6909 -118345.03 0 -118345.03 308390.98 2133.7162 871.10581 654.25055 892.48327 169.82256 262.50859 325 20520 0 1219.6903 -118345.03 0 -118345.03 308390.98 2133.7154 871.10518 654.25043 892.483 169.82246 262.50855 326 20520 0 1219.6892 -118345.03 0 -118345.03 308390.98 2133.7136 871.10426 654.24969 892.48223 169.8227 262.50763 327 20520 0 1219.6879 -118345.03 0 -118345.03 308390.98 2133.7119 871.10259 654.24927 892.48128 169.82232 262.50743 328 20520 0 1219.6881 -118345.03 0 -118345.03 308390.98 2133.7125 871.10223 654.24962 892.48135 169.82205 262.50763 329 20520 0 1219.6887 -118345.03 0 -118345.03 308390.98 2133.7138 871.10265 654.24968 892.48179 169.82215 262.50753 330 20520 0 1219.689 -118345.03 0 -118345.03 308390.98 2133.7151 871.10235 654.24951 892.48202 169.82191 262.50803 331 20520 0 1219.6873 -118345.03 0 -118345.03 308390.98 2133.7146 871.10041 654.24694 892.48188 169.82227 262.50781 332 20520 0 1219.6834 -118345.03 0 -118345.03 308390.98 2133.7141 871.09653 654.23958 892.4823 169.82243 262.50839 333 20520 0 1219.6818 -118345.03 0 -118345.03 308390.98 2133.7155 871.09362 654.23616 892.48278 169.82206 262.50867 334 20520 0 1219.6785 -118345.03 0 -118345.03 308390.98 2133.7139 871.08811 654.23348 892.48225 169.82166 262.5085 335 20520 0 1219.6755 -118345.03 0 -118345.03 308390.98 2133.7122 871.08352 654.23084 892.48172 169.82116 262.50893 336 20520 0 1219.6743 -118345.03 0 -118345.03 308390.98 2133.7117 871.0823 654.22881 892.48165 169.8213 262.50867 337 20520 0 1219.6737 -118345.03 0 -118345.03 308390.98 2133.7109 871.08206 654.2281 892.48146 169.82148 262.50805 338 20520 0 1219.6737 -118345.03 0 -118345.03 308390.98 2133.7111 871.082 654.22789 892.48149 169.82121 262.50821 339 20520 0 1219.6739 -118345.03 0 -118345.03 308390.98 2133.7117 871.08228 654.2277 892.48175 169.82124 262.5077 340 20520 0 1219.674 -118345.03 0 -118345.03 308390.98 2133.712 871.08224 654.22771 892.4819 169.82076 262.50793 341 20520 0 1219.6737 -118345.03 0 -118345.03 308390.98 2133.7121 871.08153 654.22751 892.48208 169.82059 262.50743 342 20520 0 1219.672 -118345.03 0 -118345.03 308390.98 2133.7107 871.07954 654.22573 892.48244 169.82095 262.50684 343 20520 0 1219.6699 -118345.03 0 -118345.03 308390.98 2133.7085 871.07691 654.22432 892.48226 169.82078 262.50724 344 20520 0 1219.6699 -118345.03 0 -118345.03 308390.98 2133.7083 871.07695 654.22455 892.48204 169.82075 262.5075 345 20520 0 1219.6704 -118345.03 0 -118345.03 308390.98 2133.7091 871.07778 654.22422 892.48242 169.8209 262.50782 346 20520 0 1219.6701 -118345.03 0 -118345.03 308390.98 2133.7102 871.07713 654.22294 892.48296 169.82122 262.50771 347 20520 0 1219.6698 -118345.03 0 -118345.03 308390.98 2133.7109 871.07686 654.22162 892.4835 169.82142 262.50822 348 20520 0 1219.6698 -118345.03 0 -118345.03 308390.98 2133.7109 871.07686 654.22162 892.4835 169.82142 262.50822 Loop time of 80.0263 on 2 procs for 348 steps with 20520 atoms 99.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -118337.646634661 -118345.025313884 -118345.025313884 Force two-norm initial, final = 8.9402365 0.00060357698 Force max component initial, final = 0.78473949 2.5880075e-05 Final line search alpha, max atom move = 0.03125 8.0875233e-07 Iterations, force evaluations = 348 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.278 | 78.096 | 78.914 | 9.3 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88283 | 1.701 | 2.5193 | 62.7 | 2.13 Output | 0.048334 | 0.051806 | 0.055277 | 1.5 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1776 | | | 0.22 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 : 348 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 348 20520 0 1219.6698 -118345.03 0 -118345.03 308390.98 2133.7109 871.07686 654.22162 892.4835 169.82142 262.50822 349 20520 0 723.96546 -118345.08 0 -118345.08 308443.87 1578.9451 401.1619 191.78934 888.8759 50.487305 157.60337 350 20520 0 326.69885 -118345.11 0 -118345.11 308486.29 1106.9978 36.010488 -162.91176 883.62743 -2.9966229 80.982233 351 20520 0 70.912025 -118345.14 0 -118345.14 308513.6 754.54539 -178.75384 -363.05547 875.27075 -7.4347301 31.491351 352 20520 0 -11.029197 -118345.17 0 -118345.17 308522.28 549.62114 -209.19768 -373.51105 861.17525 1.3682707 5.1497871 353 20520 0 4.8252882 -118345.19 0 -118345.19 308520.49 435.39889 -140.05381 -280.86922 839.42848 -2.0833362 -2.1417821 354 20520 0 -3.0591019 -118345.21 0 -118345.21 308521.25 326.76748 -108.11483 -227.82995 813.68381 3.8066014 0.87862179 355 20520 0 1.4135335 -118345.23 0 -118345.23 308520.71 253.52566 -73.965265 -175.3198 784.95411 -5.1323325 -2.3052758 356 20520 0 -1.2336988 -118345.24 0 -118345.24 308520.93 190.84858 -54.646233 -139.90344 753.77951 8.6071813 2.9901748 357 20520 0 0.57126718 -118345.25 0 -118345.25 308520.69 147.0311 -36.719667 -108.59763 720.76549 -14.248828 -5.4373007 358 20520 0 -0.74199073 -118345.26 0 -118345.26 308520.78 110.48516 -26.352619 -86.358513 686.16109 26.180308 9.7742017 359 20520 0 0.29274759 -118345.27 0 -118345.27 308520.62 85.746868 -16.864135 -68.00449 650.56472 -47.809802 -17.860708 360 20520 0 -0.133416 -118345.28 0 -118345.28 308520.62 63.246066 -10.879482 -52.766832 613.98561 50.530888 19.01345 361 20520 0 -0.30685974 -118345.29 0 -118345.29 308520.6 47.331821 -6.3371023 -41.915298 576.96233 -22.261899 -8.2280902 362 20520 0 0.0079056919 -118345.29 0 -118345.29 308520.53 36.702105 -3.4655271 -33.212861 538.93615 32.419466 12.284316 363 20520 0 -0.17783153 -118345.3 0 -118345.3 308520.51 30.170338 -2.1383696 -28.565463 500.62804 -55.543655 -20.691303 364 20520 0 -0.17240316 -118345.31 0 -118345.31 308520.47 23.636378 -1.084218 -23.06937 461.87991 23.068328 8.7909234 365 20520 0 -0.020180763 -118345.31 0 -118345.31 308520.42 20.59712 -0.46386749 -20.193795 422.99255 -29.761648 -11.039556 366 20520 0 -0.10306497 -118345.32 0 -118345.32 308520.4 17.084601 -0.38595431 -17.007842 383.76314 57.721916 21.784011 367 20520 0 -0.14633241 -118345.32 0 -118345.32 308520.36 15.378271 -0.33663322 -15.480635 344.62887 -2.4742908 -0.82331364 368 20520 0 0.15546405 -118345.33 0 -118345.33 308520.3 14.05205 -0.087745831 -13.497912 305.28744 12.073253 4.6351001 369 20520 0 -0.72480446 -118345.33 0 -118345.33 308520.37 12.255779 -0.93115055 -13.499041 266.08369 -68.005463 -25.477679 370 20520 0 -0.58976181 -118345.33 0 -118345.33 308520.32 10.020922 -0.78940866 -11.000799 226.66751 -0.19661321 -0.010536304 371 20520 0 2.5508043 -118345.34 0 -118345.34 308519.96 11.252001 2.4128433 -6.0124313 187.3599 1.5688564 0.6736387 372 20520 0 -15.206657 -118345.34 0 -118345.34 308521.83 -8.1880061 -15.314781 -22.117183 148.03067 -15.394049 -5.8651192 373 20520 0 8.4885272 -118345.34 0 -118345.34 308519.29 14.681281 8.4047429 2.3795579 138.17862 23.024416 8.7460472 374 20520 0 41.272874 -118345.34 0 -118345.34 308515.75 45.853314 41.252547 36.712761 98.879885 2.0311153 1.1221283 375 20520 0 -12.194433 -118345.34 0 -118345.34 308521.47 -7.819634 -12.252923 -16.510742 93.915862 -2.7326531 -1.0405413 376 20520 0 25.804204 -118345.34 0 -118345.34 308517.38 27.996351 25.796534 23.619729 54.551206 35.121633 13.034191 377 20520 0 24.571312 -118345.34 0 -118345.34 308517.49 25.358959 24.594585 23.760394 15.210204 -8.0551662 -3.2188864 378 20520 0 -9.6304839 -118345.34 0 -118345.34 308521.14 -9.3889287 -9.6270278 -9.8754952 5.3259236 -0.68941595 -0.29541363 379 20520 0 -5.138677 -118345.34 0 -118345.34 308520.66 -5.0377152 -5.1331809 -5.245135 2.8637464 2.3871924 0.94677586 380 20520 0 0.28215272 -118345.34 0 -118345.34 308520.08 0.38363164 0.29007419 0.17275232 2.2552838 -0.17218503 -0.022636789 381 20520 0 1.5527288 -118345.34 0 -118345.34 308519.94 1.5991152 1.5435606 1.5155104 1.0272137 0.63637556 -0.048893709 382 20520 0 0.51378289 -118345.34 0 -118345.34 308520.05 0.541419 0.49730361 0.50262605 0.41099764 0.006304201 -0.22436592 383 20520 0 -0.10547082 -118345.34 0 -118345.34 308520.12 -0.080412252 -0.11875217 -0.11724806 0.39370581 0.030986266 -0.018407693 384 20520 0 0.46714019 -118345.34 0 -118345.34 308520.06 0.47483671 0.48518355 0.44140031 0.23731003 -0.45477304 0.25358784 385 20520 0 0.46714019 -118345.34 0 -118345.34 308520.06 0.47483671 0.48518355 0.44140031 0.23731003 -0.45477304 0.25358784 Loop time of 5.06482 on 2 procs for 37 steps with 20520 atoms 98.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -118345.025313884 -118345.342618544 -118345.342618544 Force two-norm initial, final = 523.32657 0.47266903 Force max component initial, final = 410.70206 0.40778956 Final line search alpha, max atom move = 9.6997403e-08 3.9554528e-08 Iterations, force evaluations = 37 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.881 | 4.882 | 4.8831 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069818 | 0.070755 | 0.071693 | 0.4 | 1.40 Output | 0.0048713 | 0.0052569 | 0.0056425 | 0.5 | 0.10 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1068 | | | 2.11 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: 0:01:50