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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (55.864589 85.563321 16.117357) with tilt (0 -0.38842125 0) 1 by 2 by 1 MPI processor grid reading atoms ... 5616 atoms reading velocities ... 5616 velocities read_data CPU = 0.052 seconds Changing box ... triclinic box = (0 0 0) to (55.864589 85.563321 16.117357) with tilt (0 -0.38842125 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/SM_306597220004_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 13 20 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.329 | 8.33 | 8.33 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 5616 0 2142.6434 -32237.082 0 -32237.082 77040.317 6903.2078 2900.8289 -3376.1065 1845.5928 8.0544224 65.599983 1 5616 0 2029.8526 -32237.557 0 -32237.557 77040.317 6837.8227 2756.7433 -3505.0084 1933.8867 -10.147554 66.546706 2 5616 0 1957.7813 -32237.978 0 -32237.978 77040.317 6744.4175 2576.0894 -3447.1629 2012.9541 -43.130718 68.213885 3 5616 0 1890.0702 -32238.383 0 -32238.383 77040.317 6706.3483 2427.9176 -3464.0552 2107.6149 -83.266233 76.221034 4 5616 0 1886.9373 -32238.801 0 -32238.801 77040.317 6634.7273 2164.8695 -3138.7849 2218.3802 -160.51881 78.803876 5 5616 0 1867.2989 -32238.962 0 -32238.962 77040.317 6619.1372 2028.6186 -3045.8591 2297.0425 -195.32868 82.483756 6 5616 0 1818.3261 -32239.152 0 -32239.152 77040.317 6630.4335 1999.3777 -3174.8328 2326.148 -190.00215 90.330231 7 5616 0 1771.4487 -32239.286 0 -32239.286 77040.317 6629.2914 1928.1419 -3243.0871 2349.3276 -177.43445 106.1284 8 5616 0 1764.8303 -32239.391 0 -32239.391 77040.317 6621.6096 1886.7742 -3213.8928 2343.1189 -167.40535 111.77955 9 5616 0 1756.045 -32239.492 0 -32239.492 77040.317 6629.0562 1850.0549 -3210.9762 2348.4368 -156.24901 122.00887 10 5616 0 1741.4749 -32239.645 0 -32239.645 77040.317 6612.6264 1741.4897 -3129.6914 2361.8666 -134.79478 141.12153 11 5616 0 1556.0688 -32240.299 0 -32240.299 77040.317 6544.4412 1220.3803 -3096.6149 2565.3282 -64.97198 202.06936 12 5616 0 1391.4064 -32240.859 0 -32240.859 77040.317 6406.2013 800.15484 -3032.137 2860.4548 -70.530089 212.58954 13 5616 0 1293.1682 -32241.125 0 -32241.125 77040.317 6299.6142 557.85444 -2977.9641 3083.8312 -96.495191 186.65515 14 5616 0 1222.6696 -32241.264 0 -32241.264 77040.317 6233.7203 344.63535 -2910.3469 3286.7302 -102.6217 153.38471 15 5616 0 1135.2885 -32241.677 0 -32241.677 77040.317 6162.5417 67.144693 -2823.821 3466.7332 -98.597237 108.67931 16 5616 0 1103.37 -32241.863 0 -32241.863 77040.317 6135.1748 -37.189367 -2787.8755 3530.1021 -107.37942 87.110936 17 5616 0 1088.1452 -32241.976 0 -32241.976 77040.317 6127.3218 -73.503936 -2789.3822 3549.2596 -111.26151 78.098402 18 5616 0 1077.4511 -32242.07 0 -32242.07 77040.317 6115.3421 -106.75277 -2776.2361 3570.5925 -116.48766 55.090922 19 5616 0 1061.1529 -32242.15 0 -32242.15 77040.317 6105.2736 -145.04398 -2776.771 3610.7052 -125.65827 21.797584 20 5616 0 1042.3197 -32242.234 0 -32242.234 77040.317 6087.1288 -167.29629 -2792.8733 3636.325 -128.30753 6.6091388 21 5616 0 1031.0537 -32242.299 0 -32242.299 77040.317 6062.7565 -185.937 -2783.6583 3656.7833 -130.96692 -10.652615 22 5616 0 1030.7691 -32242.33 0 -32242.33 77040.317 6053.2812 -191.37559 -2769.5983 3659.2966 -130.50099 -15.594607 23 5616 0 1017.3989 -32242.376 0 -32242.376 77040.317 6028.8036 -217.5206 -2759.0862 3696.2523 -127.10308 -33.437306 24 5616 0 986.30044 -32242.472 0 -32242.472 77040.317 5973.9837 -292.95299 -2722.1294 3795.0076 -119.52652 -63.500326 25 5616 0 960.08009 -32242.536 0 -32242.536 77040.317 5938.051 -376.72463 -2681.0861 3901.3875 -113.72196 -75.211961 26 5616 0 940.50782 -32242.612 0 -32242.612 77040.317 5904.7598 -441.19039 -2642.0459 3979.8689 -107.77124 -94.508648 27 5616 0 920.75333 -32242.68 0 -32242.68 77040.317 5862.8124 -512.69708 -2587.8554 4062.936 -102.80731 -113.27938 28 5616 0 901.71992 -32242.741 0 -32242.741 77040.317 5837.1138 -551.57917 -2580.3749 4122.8853 -100.00096 -126.68671 29 5616 0 894.23101 -32242.781 0 -32242.781 77040.317 5828.0617 -562.06295 -2583.3058 4152.1328 -98.365238 -136.62942 30 5616 0 891.24674 -32242.802 0 -32242.802 77040.317 5814.9666 -572.96223 -2568.2642 4170.5566 -97.50471 -141.77179 31 5616 0 884.20747 -32242.819 0 -32242.819 77040.317 5806.1599 -587.26103 -2566.2765 4195.6094 -95.140452 -146.48869 32 5616 0 877.26864 -32242.835 0 -32242.835 77040.317 5794.2559 -612.47446 -2549.9755 4220.4303 -88.13781 -146.34537 33 5616 0 865.71622 -32242.856 0 -32242.856 77040.317 5775.6873 -656.19951 -2522.3391 4262.0726 -76.050302 -141.46493 34 5616 0 856.65352 -32242.873 0 -32242.873 77040.317 5771.9078 -679.15442 -2522.7929 4288.3074 -70.263208 -138.99315 35 5616 0 849.73536 -32242.888 0 -32242.888 77040.317 5771.0824 -703.52751 -2518.3488 4312.3305 -64.142284 -136.65526 36 5616 0 848.35106 -32242.896 0 -32242.896 77040.317 5770.8162 -715.74874 -2510.0143 4319.544 -61.73706 -135.06912 37 5616 0 842.02496 -32242.906 0 -32242.906 77040.317 5771.0568 -751.70436 -2493.2775 4343.0557 -55.082684 -129.76054 38 5616 0 832.01703 -32242.919 0 -32242.919 77040.317 5771.5624 -799.72218 -2475.7892 4377.2185 -46.254574 -122.4175 39 5616 0 824.81624 -32242.932 0 -32242.932 77040.317 5770.2347 -822.03047 -2473.7556 4396.7321 -41.794191 -120.10072 40 5616 0 819.15992 -32242.939 0 -32242.939 77040.317 5768.3273 -837.34426 -2473.5033 4412.0789 -38.35122 -118.70963 41 5616 0 806.84255 -32242.948 0 -32242.948 77040.317 5761.862 -877.85031 -2463.484 4451.0523 -29.33568 -115.45729 42 5616 0 793.55168 -32242.962 0 -32242.962 77040.317 5755.0156 -931.30754 -2443.053 4498.3751 -17.679111 -110.2889 43 5616 0 792.09069 -32242.972 0 -32242.972 77040.317 5754.6392 -939.89094 -2438.4762 4503.3903 -16.189642 -109.92533 44 5616 0 791.55905 -32242.979 0 -32242.979 77040.317 5755.3414 -946.03592 -2434.6283 4505.542 -15.348672 -109.72954 45 5616 0 790.76656 -32242.982 0 -32242.982 77040.317 5756.9109 -953.51676 -2431.0944 4508.8452 -13.704957 -108.86879 46 5616 0 789.6571 -32242.984 0 -32242.984 77040.317 5758.6898 -961.75698 -2427.9615 4513.0223 -11.872626 -107.68827 47 5616 0 788.76276 -32242.985 0 -32242.985 77040.317 5758.7029 -964.47595 -2427.9386 4515.0179 -11.288957 -107.33781 48 5616 0 784.91171 -32242.988 0 -32242.988 77040.317 5759.2187 -977.25742 -2427.2262 4524.6702 -8.2441005 -105.63955 49 5616 0 783.04287 -32242.991 0 -32242.991 77040.317 5759.6217 -986.19921 -2424.2939 4530.39 -6.5073548 -104.86184 50 5616 0 778.98311 -32242.995 0 -32242.995 77040.317 5760.0397 -1009.4273 -2413.6631 4544.9307 -2.4906174 -103.37333 51 5616 0 770.76911 -32242.999 0 -32242.999 77040.317 5761.7604 -1054.3693 -2395.0837 4575.109 5.846905 -100.15941 52 5616 0 760.5581 -32243.008 0 -32243.008 77040.317 5763.9499 -1098.6685 -2383.607 4607.9995 14.746768 -96.767771 53 5616 0 744.13915 -32243.025 0 -32243.025 77040.317 5767.2432 -1164.4281 -2370.3977 4659.2717 28.498698 -91.618441 54 5616 0 743.342 -32243.028 0 -32243.028 77040.317 5767.1274 -1168.5824 -2368.519 4661.5514 29.165461 -91.293738 55 5616 0 743.0045 -32243.029 0 -32243.029 77040.317 5767.5986 -1172.1013 -2366.4838 4662.7186 29.552631 -90.966388 56 5616 0 742.5715 -32243.029 0 -32243.029 77040.317 5768.4399 -1176.0128 -2364.7125 4664.2062 29.983398 -90.847608 57 5616 0 739.11169 -32243.031 0 -32243.031 77040.317 5773.8717 -1198.7057 -2357.8309 4675.4499 32.730709 -90.50437 58 5616 0 734.89619 -32243.033 0 -32243.033 77040.317 5780.187 -1222.8177 -2352.6807 4689.4913 35.484397 -90.317473 59 5616 0 732.48237 -32243.036 0 -32243.036 77040.317 5782.8558 -1235.6519 -2349.7568 4698.0579 37.102452 -90.627422 60 5616 0 731.61299 -32243.037 0 -32243.037 77040.317 5783.5095 -1241.1875 -2347.483 4701.6828 38.040091 -90.776774 61 5616 0 730.55584 -32243.038 0 -32243.038 77040.317 5783.7691 -1246.8841 -2345.2175 4705.3659 39.282874 -90.973986 62 5616 0 728.09955 -32243.039 0 -32243.039 77040.317 5784.1985 -1258.2067 -2341.6931 4712.8101 42.01642 -91.060196 63 5616 0 725.38042 -32243.039 0 -32243.039 77040.317 5785.1179 -1270.2826 -2338.694 4720.9692 45.051698 -91.09923 64 5616 0 722.50735 -32243.04 0 -32243.04 77040.317 5787.0456 -1284.3148 -2335.2087 4730.2043 48.672726 -91.528629 65 5616 0 719.94713 -32243.041 0 -32243.041 77040.317 5789.3891 -1298.3062 -2331.2415 4738.9067 52.100503 -92.178759 66 5616 0 717.20664 -32243.043 0 -32243.043 77040.317 5792.9459 -1315.1784 -2326.1475 4748.7849 55.637689 -94.217196 67 5616 0 714.98039 -32243.044 0 -32243.044 77040.317 5796.1729 -1329.7466 -2321.4851 4757.5763 58.39727 -96.37193 68 5616 0 713.7573 -32243.045 0 -32243.045 77040.317 5797.8874 -1336.4925 -2320.123 4761.9941 59.36694 -97.472421 69 5616 0 713.04517 -32243.045 0 -32243.045 77040.317 5798.8568 -1340.547 -2319.1743 4764.1825 59.784668 -98.216939 70 5616 0 712.50232 -32243.045 0 -32243.045 77040.317 5799.7885 -1344.0004 -2318.2811 4765.7186 60.020577 -98.886831 71 5616 0 712.16554 -32243.046 0 -32243.046 77040.317 5800.663 -1346.5883 -2317.5781 4766.8728 60.232113 -99.54261 72 5616 0 711.50702 -32243.046 0 -32243.046 77040.317 5802.8704 -1352.4266 -2315.9227 4769.562 60.764017 -101.01415 73 5616 0 709.38435 -32243.046 0 -32243.046 77040.317 5809.7809 -1370.3413 -2311.2865 4778.0754 62.701667 -105.66435 74 5616 0 707.25592 -32243.046 0 -32243.046 77040.317 5815.8408 -1386.9148 -2307.1582 4786.0932 64.8702 -110.31619 75 5616 0 705.72565 -32243.047 0 -32243.047 77040.317 5817.5909 -1395.1732 -2305.2407 4790.7072 66.936581 -113.65885 76 5616 0 704.39395 -32243.047 0 -32243.047 77040.317 5818.5626 -1401.1659 -2304.2149 4794.7421 68.983553 -116.59911 77 5616 0 703.26236 -32243.048 0 -32243.048 77040.317 5819.0729 -1406.6879 -2302.598 4798.7354 71.057881 -119.73484 78 5616 0 702.39359 -32243.048 0 -32243.048 77040.317 5818.8154 -1410.8696 -2300.7651 4802.3301 72.906766 -123.18156 79 5616 0 701.01766 -32243.048 0 -32243.048 77040.317 5818.6722 -1415.9295 -2299.6898 4807.0773 75.38557 -127.48465 80 5616 0 699.74985 -32243.048 0 -32243.048 77040.317 5818.6231 -1420.5321 -2298.8414 4811.0381 77.289 -131.05307 81 5616 0 699.29948 -32243.049 0 -32243.049 77040.317 5818.7658 -1422.5299 -2298.3375 4812.299 77.734126 -132.49223 82 5616 0 698.91906 -32243.049 0 -32243.049 77040.317 5819.196 -1423.9168 -2298.5219 4813.0949 78.113467 -133.60501 83 5616 0 698.57758 -32243.049 0 -32243.049 77040.317 5819.8574 -1426.1968 -2297.9279 4814.0823 78.45389 -135.50222 84 5616 0 698.60383 -32243.049 0 -32243.049 77040.317 5820.1734 -1427 -2297.3619 4814.398 78.465554 -136.40841 85 5616 0 698.33048 -32243.049 0 -32243.049 77040.317 5821.4812 -1429.2311 -2297.2587 4815.7353 78.958486 -139.3173 86 5616 0 698.0359 -32243.049 0 -32243.049 77040.317 5822.8105 -1432.23 -2296.4728 4817.2852 79.420279 -143.02058 87 5616 0 697.35936 -32243.049 0 -32243.049 77040.317 5823.9541 -1436.3689 -2295.5072 4819.4011 80.157623 -147.8322 88 5616 0 696.27761 -32243.049 0 -32243.049 77040.317 5825.5098 -1441.2165 -2295.4605 4822.2883 81.558395 -153.77492 89 5616 0 695.62205 -32243.049 0 -32243.049 77040.317 5826.8773 -1446.239 -2293.7722 4825.1494 83.041954 -160.66362 90 5616 0 694.61577 -32243.049 0 -32243.049 77040.317 5828.8631 -1453.3649 -2291.6509 4829.5829 85.306246 -170.89942 91 5616 0 693.88716 -32243.049 0 -32243.049 77040.317 5829.8056 -1456.2981 -2291.846 4831.9679 86.530042 -175.35698 92 5616 0 693.39384 -32243.05 0 -32243.05 77040.317 5830.2872 -1458.6134 -2291.4923 4833.7082 87.379913 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-2285.8873 4853.0971 101.77768 -246.36114 102 5616 0 688.16866 -32243.05 0 -32243.05 77040.317 5838.8275 -1487.8804 -2286.4411 4853.3067 101.73347 -246.92876 103 5616 0 688.14843 -32243.05 0 -32243.05 77040.317 5838.9891 -1488.0211 -2286.5227 4853.3036 101.63482 -247.64529 104 5616 0 688.12888 -32243.05 0 -32243.05 77040.317 5839.5689 -1488.3387 -2286.8436 4853.2905 101.49921 -249.92105 105 5616 0 688.18078 -32243.05 0 -32243.05 77040.317 5839.9409 -1488.6761 -2286.7225 4853.223 101.31942 -252.05333 106 5616 0 688.16223 -32243.051 0 -32243.051 77040.317 5840.6516 -1489.3599 -2286.8051 4853.3968 101.17328 -256.61598 107 5616 0 688.10614 -32243.051 0 -32243.051 77040.317 5841.1541 -1489.8885 -2286.9472 4853.6057 101.11246 -260.25394 108 5616 0 688.05773 -32243.051 0 -32243.051 77040.317 5841.1969 -1490.0167 -2287.007 4853.7153 101.15353 -261.23276 109 5616 0 687.98917 -32243.051 0 -32243.051 77040.317 5841.1455 -1490.0864 -2287.0915 4853.8744 101.29527 -261.92993 110 5616 0 687.8982 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-1504.5062 -2314.0758 4867.8287 73.222767 -909.05158 255 5616 0 684.59356 -32243.054 0 -32243.054 77040.317 5872.3748 -1504.5205 -2314.0737 4867.8701 73.202195 -909.18701 256 5616 0 684.58512 -32243.054 0 -32243.054 77040.317 5872.3577 -1504.5546 -2314.0477 4867.9369 73.15766 -909.51214 257 5616 0 684.57792 -32243.054 0 -32243.054 77040.317 5872.3514 -1504.586 -2314.0316 4867.9907 73.119118 -909.79085 258 5616 0 684.57682 -32243.054 0 -32243.054 77040.317 5872.3611 -1504.5924 -2314.0382 4867.9942 73.112861 -909.83875 259 5616 0 684.57823 -32243.054 0 -32243.054 77040.317 5872.3999 -1504.6116 -2314.0536 4867.9907 73.093051 -910.02208 260 5616 0 684.58137 -32243.054 0 -32243.054 77040.317 5872.4422 -1504.6342 -2314.0639 4867.9891 73.06671 -910.24968 261 5616 0 684.57977 -32243.054 0 -32243.054 77040.317 5872.4966 -1504.6705 -2314.0868 4868.0026 73.009692 -910.71207 262 5616 0 684.57478 -32243.054 0 -32243.054 77040.317 5872.6243 -1504.7728 -2314.1272 4868.065 72.831955 -912.07998 263 5616 0 684.57178 -32243.054 0 -32243.054 77040.317 5872.6479 -1504.807 -2314.1256 4868.128 72.733712 -912.85027 264 5616 0 684.56343 -32243.054 0 -32243.054 77040.317 5872.66 -1504.8473 -2314.1224 4868.2069 72.615542 -913.84566 265 5616 0 684.5541 -32243.054 0 -32243.054 77040.317 5872.6662 -1504.8638 -2314.1402 4868.2329 72.571556 -914.29664 266 5616 0 684.55239 -32243.054 0 -32243.054 77040.317 5872.6796 -1504.8646 -2314.1578 4868.2362 72.543747 -914.60153 267 5616 0 684.55776 -32243.054 0 -32243.054 77040.317 5872.6917 -1504.8606 -2314.1578 4868.2261 72.528169 -914.75621 268 5616 0 684.56037 -32243.054 0 -32243.054 77040.317 5872.7218 -1504.8466 -2314.194 4868.2039 72.501754 -915.063 269 5616 0 684.56565 -32243.054 0 -32243.054 77040.317 5872.7507 -1504.8306 -2314.2232 4868.1708 72.469116 -915.43681 270 5616 0 684.57152 -32243.054 0 -32243.054 77040.317 5872.7786 -1504.8069 -2314.2571 4868.1379 72.415472 -915.95627 271 5616 0 684.57996 -32243.054 0 -32243.054 77040.317 5872.8244 -1504.7427 -2314.3418 4868.0862 72.299942 -917.07797 272 5616 0 684.61904 -32243.054 0 -32243.054 77040.317 5872.9296 -1504.5968 -2314.4757 4867.9645 72.014267 -919.88849 273 5616 0 684.62846 -32243.054 0 -32243.054 77040.317 5872.9855 -1504.5346 -2314.5655 4867.9284 71.907253 -921.03577 274 5616 0 684.66155 -32243.054 0 -32243.054 77040.317 5873.1297 -1504.409 -2314.7361 4867.8254 71.657257 -923.82373 275 5616 0 684.71005 -32243.054 0 -32243.054 77040.317 5873.3026 -1504.2824 -2314.8901 4867.7016 71.351186 -927.10326 276 5616 0 684.70607 -32243.054 0 -32243.054 77040.317 5873.3392 -1504.2753 -2314.9457 4867.7078 71.272653 -927.75925 277 5616 0 684.70616 -32243.054 0 -32243.054 77040.317 5873.3566 -1504.2878 -2314.9504 4867.7145 71.220764 -928.14626 278 5616 0 684.70755 -32243.054 0 -32243.054 77040.317 5873.3585 -1504.2992 -2314.9367 4867.7195 71.212226 -928.19088 279 5616 0 684.70413 -32243.054 0 -32243.054 77040.317 5873.3674 -1504.3118 -2314.9432 4867.7352 71.197976 -928.26997 280 5616 0 684.70386 -32243.054 0 -32243.054 77040.317 5873.3765 -1504.335 -2314.9299 4867.7511 71.176472 -928.38785 281 5616 0 684.69769 -32243.054 0 -32243.054 77040.317 5873.4096 -1504.3921 -2314.9245 4867.8066 71.116926 -928.72753 282 5616 0 684.68623 -32243.054 0 -32243.054 77040.317 5873.4831 -1504.516 -2314.9085 4867.9262 70.993762 -929.49323 283 5616 0 684.67995 -32243.054 0 -32243.054 77040.317 5873.5462 -1504.6179 -2314.8884 4868.0242 70.892994 -930.14226 284 5616 0 684.68214 -32243.054 0 -32243.054 77040.317 5873.55 -1504.6167 -2314.8868 4868.0249 70.893729 -930.17156 285 5616 0 684.68423 -32243.054 0 -32243.054 77040.317 5873.5541 -1504.6099 -2314.8916 4868.0226 70.899066 -930.22184 286 5616 0 684.68549 -32243.054 0 -32243.054 77040.317 5873.5561 -1504.6052 -2314.8945 4868.0209 70.897424 -930.27575 287 5616 0 684.68685 -32243.054 0 -32243.054 77040.317 5873.5592 -1504.5998 -2314.8989 4868.0179 70.892907 -930.36942 288 5616 0 684.68929 -32243.054 0 -32243.054 77040.317 5873.569 -1504.5891 -2314.912 4868.0107 70.873634 -930.6362 289 5616 0 684.69332 -32243.054 0 -32243.054 77040.317 5873.5964 -1504.5689 -2314.9476 4867.9918 70.813556 -931.33133 290 5616 0 684.70386 -32243.054 0 -32243.054 77040.317 5873.678 -1504.524 -2315.0423 4867.9382 70.631778 -933.21663 291 5616 0 684.73032 -32243.054 0 -32243.054 77040.317 5873.9384 -1504.4322 -2315.3152 4867.7706 70.092391 -938.3183 292 5616 0 684.76534 -32243.054 0 -32243.054 77040.317 5874.2729 -1504.3282 -2315.6486 4867.5681 69.445851 -944.38386 293 5616 0 684.83297 -32243.054 0 -32243.054 77040.317 5874.8551 -1504.1697 -2316.1864 4867.2488 68.463602 -953.69476 294 5616 0 684.93055 -32243.054 0 -32243.054 77040.317 5875.529 -1503.9834 -2316.754 4866.9115 67.433666 -963.64139 295 5616 0 685.01457 -32243.054 0 -32243.054 77040.317 5876.0443 -1503.8553 -2317.1452 4866.6951 66.67394 -971.05819 296 5616 0 685.07093 -32243.054 0 -32243.054 77040.317 5876.3994 -1503.7824 -2317.4042 4866.6016 66.138921 -976.30145 297 5616 0 685.19508 -32243.054 0 -32243.054 77040.317 5877.1544 -1503.7088 -2317.8604 4866.6192 64.897018 -988.51519 298 5616 0 685.36453 -32243.054 0 -32243.054 77040.317 5877.9856 -1503.6473 -2318.2447 4866.6668 63.536601 -1001.8798 299 5616 0 685.39298 -32243.054 0 -32243.054 77040.317 5878.1619 -1503.6446 -2318.3384 4866.6899 63.234654 -1004.7767 300 5616 0 685.36114 -32243.054 0 -32243.054 77040.317 5878.1591 -1503.6915 -2318.3842 4866.7283 63.197704 -1004.8561 301 5616 0 685.3622 -32243.054 0 -32243.054 77040.317 5878.1678 -1503.7184 -2318.3628 4866.7401 63.185466 -1004.8925 302 5616 0 685.36603 -32243.054 0 -32243.054 77040.317 5878.1709 -1503.7237 -2318.3491 4866.7438 63.188246 -1004.8941 303 5616 0 685.35841 -32243.054 0 -32243.054 77040.317 5878.1656 -1503.7418 -2318.3485 4866.779 63.188938 -1004.9048 304 5616 0 685.35623 -32243.054 0 -32243.054 77040.317 5878.1503 -1503.7719 -2318.3097 4866.849 63.184852 -1004.9366 305 5616 0 685.3424 -32243.054 0 -32243.054 77040.317 5878.129 -1503.7854 -2318.3164 4866.908 63.178374 -1004.9677 306 5616 0 685.33143 -32243.054 0 -32243.054 77040.317 5878.0865 -1503.8176 -2318.2747 4867.0271 63.166295 -1005.0323 307 5616 0 685.3274 -32243.054 0 -32243.054 77040.317 5878.0506 -1503.8453 -2318.2232 4867.1335 63.156694 -1005.1019 308 5616 0 685.32516 -32243.054 0 -32243.054 77040.317 5878.0484 -1503.8448 -2318.2281 4867.1416 63.156174 -1005.1114 309 5616 0 685.32825 -32243.054 0 -32243.054 77040.317 5878.0501 -1503.8432 -2318.2221 4867.1395 63.156456 -1005.1197 310 5616 0 685.32911 -32243.054 0 -32243.054 77040.317 5878.0508 -1503.8386 -2318.2249 4867.1369 63.156478 -1005.1337 311 5616 0 685.33418 -32243.054 0 -32243.054 77040.317 5878.0526 -1503.8271 -2318.223 4867.1289 63.156322 -1005.1761 312 5616 0 685.33575 -32243.054 0 -32243.054 77040.317 5878.0528 -1503.8221 -2318.2235 4867.1255 63.156328 -1005.1957 313 5616 0 685.33493 -32243.054 0 -32243.054 77040.317 5878.0517 -1503.8177 -2318.2293 4867.1238 63.157011 -1005.2149 314 5616 0 685.33616 -32243.054 0 -32243.054 77040.317 5878.0506 -1503.812 -2318.2302 4867.1205 63.158307 -1005.246 315 5616 0 685.33616 -32243.054 0 -32243.054 77040.317 5878.0506 -1503.812 -2318.2302 4867.1205 63.158307 -1005.246 Loop time of 122.237 on 2 procs for 315 steps with 5616 atoms 45.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -32237.0816098266 -32243.0536830302 -32243.0536830302 Force two-norm initial, final = 2.8186781 0.00027278353 Force max component initial, final = 0.29461779 1.0495049e-05 Final line search alpha, max atom move = 0.125 1.3118811e-06 Iterations, force evaluations = 315 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.537 | 67.661 | 67.786 | 1.5 | 55.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 51.238 | 51.345 | 51.451 | 1.5 | 42.00 Output | 0.021412 | 0.030989 | 0.040567 | 5.4 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.2 | | | 2.62 Nlocal: 2808 ave 2808 max 2808 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 8301 ave 8301 max 8301 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 285048 ave 285222 max 284874 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 570096 Ave neighs/atom = 101.51282 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 315 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) = 8.329 | 8.33 | 8.33 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 315 5616 0 685.33616 -32243.054 0 -32243.054 77040.317 5878.0506 -1503.812 -2318.2302 4867.1205 63.158307 -1005.246 316 5616 0 591.61453 -32243.104 0 -32243.104 77043.011 5490.1787 -1451.8962 -2263.4389 4866.5606 100.82801 -683.8531 317 5616 0 505.05358 -32243.149 0 -32243.149 77045.5 5108.5605 -1393.3083 -2200.0915 4864.8146 88.05137 -461.91704 318 5616 0 425.61582 -32243.19 0 -32243.19 77047.781 4732.3574 -1328.1837 -2127.3263 4861.1358 64.445689 -305.92369 319 5616 0 353.29862 -32243.23 0 -32243.23 77049.854 4361.3934 -1256.6398 -2044.8577 4854.7436 43.457032 -196.73703 320 5616 0 288.09215 -32243.267 0 -32243.267 77051.719 3995.7762 -1178.8508 -1952.649 4844.8003 28.020096 -121.99808 321 5616 0 229.96065 -32243.304 0 -32243.304 77053.376 3635.7312 -1095.0686 -1850.7806 4830.366 17.617387 -72.65549 322 5616 0 178.83995 -32243.34 0 -32243.34 77054.826 3281.5538 -1005.6355 -1739.3985 4810.341 10.994631 -41.587117 323 5616 0 134.65739 -32243.375 0 -32243.375 77056.072 2933.6094 -911.00025 -1618.637 4783.3934 6.9856451 -23.1175 324 5616 0 99.562028 -32243.407 0 -32243.407 77057.053 2613.3628 -817.86296 -1496.8137 4750.0437 4.813023 -13.461485 325 5616 0 73.229264 -32243.437 0 -32243.437 77057.778 2331.7527 -731.296 -1380.7689 4711.6981 3.6570243 -8.6429595 326 5616 0 53.485108 -32243.463 0 -32243.463 77058.313 2083.3759 -651.60119 -1271.3194 4668.8211 2.9780674 -6.0601779 327 5616 0 38.698061 -32243.487 0 -32243.487 77058.702 1863.7624 -578.79333 -1168.8749 4621.847 2.5291818 -4.5291062 328 5616 0 27.641167 -32243.509 0 -32243.509 77058.984 1669.1848 -512.69701 -1073.5643 4571.1711 2.1975439 -3.510599 329 5616 0 19.384188 -32243.53 0 -32243.53 77059.183 1496.5019 -453.01448 -985.33488 4517.1501 1.9312521 -2.7571605 330 5616 0 13.227862 -32243.549 0 -32243.549 77059.321 1343.0514 -399.37223 -903.99562 4460.106 1.7060244 -2.1546486 331 5616 0 8.6488153 -32243.568 0 -32243.568 77059.413 1206.5597 -351.3547 -829.2586 4400.329 1.5094126 -1.6498411 332 5616 0 5.2514499 -32243.585 0 -32243.585 77059.47 1085.0676 -308.52976 -760.78344 4338.0804 1.3353859 -1.2155034 333 5616 0 2.7378812 -32243.602 0 -32243.602 77059.501 976.8773 -270.46421 -698.19944 4273.5967 1.1804661 -0.8371585 334 5616 0 0.88482488 -32243.617 0 -32243.617 77059.512 880.51 -236.73405 -641.12148 4207.0923 1.0419761 -0.50651019 335 5616 0 -0.47591478 -32243.633 0 -32243.633 77059.509 794.66753 -206.93317 -589.1621 4138.7607 0.91840142 -0.21727409 336 5616 0 -1.4702995 -32243.647 0 -32243.647 77059.495 718.20564 -180.67704 -541.9395 4068.7776 0.80808999 0.035197901 337 5616 0 -2.1923625 -32243.661 0 -32243.661 77059.473 650.11191 -157.6059 -499.08309 3997.3021 0.70961976 0.25455549 338 5616 0 -2.7153732 -32243.675 0 -32243.675 77059.445 589.48663 -137.3855 -460.24725 3924.4794 0.62201501 0.44463792 339 5616 0 -3.0822768 -32243.688 0 -32243.688 77059.412 535.52721 -119.70784 -425.0662 3850.4415 0.54423348 0.60775447 340 5616 0 -3.3343488 -32243.701 0 -32243.701 77059.376 487.51517 -104.29202 -393.22619 3775.3076 0.47513211 0.74674146 341 5616 0 -3.5020019 -32243.714 0 -32243.714 77059.337 444.80643 -90.881163 -364.43127 3699.1864 0.41389185 0.86406229 342 5616 0 -3.6072888 -32243.726 0 -32243.726 77059.296 406.82355 -79.241793 -338.40362 3622.1768 0.35994854 0.96210034 343 5616 0 -3.6666273 -32243.737 0 -32243.737 77059.255 373.04678 -69.162993 -314.88367 3544.3687 0.31224607 1.0427566 344 5616 0 -3.6918493 -32243.749 0 -32243.749 77059.212 343.00894 -60.454514 -293.62997 3465.8437 0.27019324 1.1079225 345 5616 0 -3.6912971 -32243.76 0 -32243.76 77059.168 316.28961 -52.944924 -274.41857 3386.6764 0.23328632 1.159319 346 5616 0 -3.6713071 -32243.771 0 -32243.771 77059.124 292.5097 -46.48126 -257.04236 3306.9345 0.20097272 1.1986166 347 5616 0 -3.6366005 -32243.782 0 -32243.782 77059.079 271.32798 -40.927264 -241.31052 3226.6791 0.17284232 1.2270061 348 5616 0 -3.5906829 -32243.792 0 -32243.792 77059.034 252.4374 -36.162016 -227.04743 3145.9656 0.14822681 1.2457755 349 5616 0 -3.5359718 -32243.802 0 -32243.802 77058.988 235.56207 -32.077885 -214.0921 3064.8441 0.12692742 1.2563148 350 5616 0 -3.4740155 -32243.812 0 -32243.812 77058.942 220.45469 -28.579548 -202.29719 2983.36 0.10843665 1.259428 351 5616 0 -3.4065239 -32243.821 0 -32243.821 77058.896 206.89257 -25.583685 -191.52845 2901.5539 0.092508796 1.2559344 352 5616 0 -3.3342648 -32243.83 0 -32243.83 77058.85 194.67712 -23.016293 -181.66363 2819.4622 0.07868119 1.246609 353 5616 0 -3.2579446 -32243.839 0 -32243.839 77058.803 183.63091 -20.813013 -172.59173 2737.1178 0.067008224 1.2324798 354 5616 0 -3.1780088 -32243.848 0 -32243.848 77058.757 173.59607 -18.9176 -164.21249 2654.5498 0.05665049 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2.0491526 -2.9824628 0.37186404 0.97917246 1859 5616 0 0.034056836 -32243.994 0 -32243.994 77056.745 1.3506748 -3.1694827 1.9209785 -1.6192064 -0.38428402 -1.4427716 1860 5616 0 -0.1460851 -32243.994 0 -32243.994 77056.752 0.17887636 -0.89459573 0.27746406 0.99156227 2.4971068 0.46231163 1861 5616 0 -0.20982781 -32243.994 0 -32243.994 77056.755 -0.36467315 0.35138184 -0.61619212 2.2971187 1.5702147 0.55929466 1862 5616 0 -0.17201651 -32243.994 0 -32243.994 77056.753 -0.27469117 0.33815272 -0.57951109 2.2705003 0.09995465 -0.084749378 1863 5616 0 0.53338667 -32243.994 0 -32243.994 77056.733 0.90763839 0.00037746549 0.69214414 1.6033895 -1.7129508 0.23241683 1864 5616 0 1.4955113 -32243.994 0 -32243.994 77056.704 2.5517199 -0.82638418 2.7611982 0.28137585 0.48775263 2.027526 1865 5616 0 1.3538811 -32243.994 0 -32243.994 77056.707 2.7401569 -1.9176154 3.2391019 -0.99176215 0.086889197 -0.28575341 1866 5616 0 -1.6828944 -32243.994 0 -32243.994 77056.795 -1.6554662 -1.9010382 -1.4921789 -1.5015405 -0.67516098 -0.11994307 1867 5616 0 -1.5633826 -32243.994 0 -32243.994 77056.792 -1.8738697 -1.0883185 -1.7279596 -1.55621 0.66910602 0.4592969 1868 5616 0 0.87551761 -32243.994 0 -32243.994 77056.721 -0.23612582 3.1755956 -0.31291701 -1.541495 0.15507797 -0.42773751 1869 5616 0 1.1416873 -32243.994 0 -32243.994 77056.713 0.64305086 2.2595353 0.52247572 -1.2635766 -1.9690569 1.0086003 1870 5616 0 0.73172982 -32243.994 0 -32243.994 77056.726 1.4071089 -0.83467604 1.6227565 -0.62308944 1.1906522 3.8946591 1871 5616 0 -2.1017642 -32243.994 0 -32243.994 77056.809 2.7183997 -12.835546 3.8118535 2.1962362 -0.0025828604 -3.5482337 1872 5616 0 -3.2882227 -32243.994 0 -32243.994 77056.845 3.9631565 -19.228193 5.4003687 4.8837682 0.47307724 -4.063148 1873 5616 0 -0.91640918 -32243.994 0 -32243.994 77056.777 4.6092762 -12.608345 5.2498415 5.8556395 0.76135902 4.101958 1874 5616 0 0.56699438 -32243.994 0 -32243.994 77056.734 3.8138655 -5.8281854 3.715303 6.0493554 -3.0951935 -0.06704572 1875 5616 0 0.87981737 -32243.994 0 -32243.994 77056.725 2.7608035 -2.6614723 2.540121 5.9712998 0.69463396 -0.016583883 1876 5616 0 0.093823899 -32243.994 0 -32243.994 77056.747 0.48271703 -0.070086728 -0.13115861 5.4576713 -0.88637326 -0.95919774 1877 5616 0 -0.21755057 -32243.994 0 -32243.994 77056.756 -0.40087264 0.81128142 -1.0630605 5.1062324 0.6018929 0.1983148 1878 5616 0 -0.92884633 -32243.994 0 -32243.994 77056.775 -2.8010259 3.7989647 -3.7844778 2.3982402 -2.6096704 1.1931166 1879 5616 0 -1.1242891 -32243.994 0 -32243.994 77056.78 -3.7073702 5.0349083 -4.7004053 1.0598506 -2.2077994 1.7843464 1880 5616 0 -0.82990378 -32243.994 0 -32243.994 77056.772 -3.1396988 4.5481341 -3.8981467 1.0639269 0.34653193 1.4328395 1881 5616 0 -0.3146746 -32243.994 0 -32243.994 77056.757 -1.9058217 3.4437925 -2.4819946 1.0684611 -0.84135145 -0.91668779 1882 5616 0 0.091896643 -32243.994 0 -32243.994 77056.745 -0.78831446 2.1477423 -1.0837379 1.0223017 0.90800726 -0.34979594 1883 5616 0 0.30848638 -32243.994 0 -32243.994 77056.738 0.16455431 0.75337216 0.00753268 0.94796117 -0.061080226 -0.16555256 1884 5616 0 -0.26865685 -32243.994 0 -32243.994 77056.755 -0.21815835 -0.29877603 -0.28903616 0.80509616 0.63952891 0.75899522 1885 5616 0 -0.71966414 -32243.994 0 -32243.994 77056.768 -0.43624858 -1.2378069 -0.48493697 0.64172318 -0.63428252 0.18809257 1886 5616 0 -0.89486574 -32243.994 0 -32243.994 77056.772 0.23792894 -3.7554208 0.83289466 -0.59683715 2.657642 -2.1177224 1887 5616 0 -0.85418298 -32243.994 0 -32243.994 77056.77 1.0645304 -5.7373354 2.1102561 -1.8617496 3.1498335 -4.0611113 1888 5616 0 -0.42762154 -32243.994 0 -32243.994 77056.757 2.0256094 -6.3592254 3.0507513 -3.2159319 -2.1100909 -3.5766751 1889 5616 0 -0.047284841 -32243.994 0 -32243.994 77056.746 2.1155555 -5.3953533 3.1379433 -3.8592762 -0.03032451 1.0653807 1890 5616 0 0.38669693 -32243.994 0 -32243.994 77056.733 -0.050333416 0.84473713 0.36568707 -3.7852878 0.76261744 -0.25864049 1891 5616 0 0.26308986 -32243.994 0 -32243.994 77056.737 -0.28542216 1.0620022 0.012689541 -3.6802514 -0.61777241 -0.52064955 1892 5616 0 -1.1286961 -32243.994 0 -32243.994 77056.778 -2.001554 0.62921265 -2.0137469 -2.4477555 0.055851372 3.4693959 1893 5616 0 -2.9401099 -32243.994 0 -32243.994 77056.833 -4.169845 0.0082449331 -4.6587296 0.14834738 -0.34294196 4.7391947 1894 5616 0 -2.0471614 -32243.994 0 -32243.994 77056.807 -3.1251284 0.61797966 -3.6343354 1.5941376 -1.1909554 -1.4063339 1895 5616 0 -0.88761102 -32243.994 0 -32243.994 77056.774 -1.7217488 1.1262109 -2.0672952 1.9472831 1.4688364 -0.9459172 1896 5616 0 2.6017016 -32243.994 0 -32243.994 77056.672 2.8929151 2.2033159 2.7088738 2.5933239 1.4044636 0.42256716 1897 5616 0 2.366929 -32243.994 0 -32243.994 77056.679 2.7636204 1.8040632 2.5331035 2.6082821 -0.026482613 -0.055558578 1898 5616 0 -0.29594963 -32243.994 0 -32243.994 77056.757 -0.050265479 -0.55750355 -0.28007987 2.3786832 0.15008519 0.12443329 1899 5616 0 -0.28576594 -32243.994 0 -32243.994 77056.756 -0.15463447 -0.27065039 -0.43201295 2.0543954 -1.2197427 -0.72321187 1900 5616 0 0.34478572 -32243.994 0 -32243.994 77056.736 -0.59848023 2.3229004 -0.69006298 -0.58489414 1.3104009 -0.14552917 1901 5616 0 0.47466821 -32243.994 0 -32243.994 77056.732 -0.69979174 2.9243672 -0.80057078 -1.9116623 -0.83724198 -0.62532573 1902 5616 0 0.17583069 -32243.994 0 -32243.994 77056.739 -0.94674768 2.1832647 -0.70902492 -4.5883712 -0.030069679 1.5756041 1903 5616 0 -0.38857147 -32243.994 0 -32243.994 77056.754 -0.914465 -0.12295361 -0.12829579 -7.1777985 -0.06037399 -0.69197779 1904 5616 0 -0.062082936 -32243.994 0 -32243.994 77056.744 0.12232579 -1.6091626 1.300588 -8.5051703 1.3524169 0.95362737 1905 5616 0 0.25120018 -32243.994 0 -32243.994 77056.734 0.89793645 -2.2398333 2.0954974 -9.1509273 -2.4140041 -0.58651423 1906 5616 0 2.9455892 -32243.994 0 -32243.994 77056.652 6.409025 -6.2479731 8.6757158 -14.323892 -9.3869233 -4.1392382 1907 5616 0 4.9353531 -32243.994 0 -32243.994 77056.591 10.512005 -10.016179 14.310233 -19.53838 -2.6838742 -1.2235861 1908 5616 0 2.8179002 -32243.994 0 -32243.994 77056.653 6.9108825 -8.9884635 10.531282 -18.999042 3.2270602 1.5922393 1909 5616 0 -4.3195566 -32243.994 0 -32243.994 77056.863 -5.4374153 -3.6006652 -3.9205894 -16.452637 -6.1932514 -3.3673397 1910 5616 0 -6.4858182 -32243.994 0 -32243.994 77056.927 -9.8652705 -0.58852023 -9.0036638 -15.183955 -4.1239196 -2.3286328 1911 5616 0 -4.6457925 -32243.994 0 -32243.994 77056.873 -7.7727004 0.44895807 -6.6136352 -14.886135 1.9003971 0.84988499 1912 5616 0 1.9149575 -32243.994 0 -32243.994 77056.683 0.33761139 3.7621163 1.6451447 -13.497795 0.64717082 0.64321832 1913 5616 0 0.57796815 -32243.994 0 -32243.994 77056.722 -0.64420251 1.8022827 0.57582431 -12.827809 -1.8173012 -1.0842606 1914 5616 0 -3.1531903 -32243.994 0 -32243.994 77056.832 -3.4249933 -4.0824015 -1.952176 -10.21017 4.8422333 1.5980289 1915 5616 0 -5.9310973 -32243.994 0 -32243.994 77056.915 -5.2287613 -8.7750725 -3.789458 -7.5776405 5.5123733 1.7318514 1916 5616 0 -5.1765917 -32243.994 0 -32243.994 77056.893 -4.2853533 -8.0840985 -3.1603234 -6.9453934 -0.3476166 -0.75630024 1917 5616 0 2.9405017 -32243.994 0 -32243.994 77056.657 2.9796778 2.1403976 3.7014296 -5.9339508 0.23025012 1.6188954 1918 5616 0 4.20297 -32243.994 0 -32243.994 77056.621 3.8117926 4.4814414 4.3156759 -5.2403023 -0.88089374 -0.23667746 1919 5616 0 2.1278546 -32243.994 0 -32243.994 77056.682 1.4536828 2.9869384 1.9429427 -4.5843456 1.42319 -0.21040998 1920 5616 0 -0.59461459 -32243.994 0 -32243.994 77056.761 -1.2656645 0.44441608 -0.96259541 -3.946654 -0.81955338 -1.010388 1921 5616 0 -2.3183211 -32243.994 0 -32243.994 77056.812 -2.8957564 -1.4299159 -2.6292911 -3.3210274 0.095929589 0.43305485 1922 5616 0 0.9739269 -32243.994 0 -32243.994 77056.717 1.3877156 -0.041059454 1.5751246 -0.63842297 0.16878635 0.36424633 1923 5616 0 0.41448796 -32243.994 0 -32243.994 77056.734 0.74554176 -0.34399646 0.84191858 -0.29969557 -0.79433307 -0.70139707 1924 5616 0 -0.98053299 -32243.994 0 -32243.994 77056.775 -0.98865647 -0.96747728 -0.98546522 0.35523423 0.43956473 -0.75040641 1925 5616 0 -1.6414515 -32243.994 0 -32243.994 77056.795 -2.217235 -0.03003738 -2.6770819 1.6009721 -0.87685463 1.9872325 1926 5616 0 -1.5944734 -32243.994 0 -32243.994 77056.794 -2.6611001 1.3245235 -3.4468437 2.8932927 -0.85237873 3.2010267 1927 5616 0 -0.2367649 -32243.994 0 -32243.994 77056.756 -1.458409 2.9845451 -2.2364308 4.3187069 1.0613803 -0.87289814 1928 5616 0 0.37188225 -32243.994 0 -32243.994 77056.738 -0.5023773 2.9184214 -1.3003973 4.6693966 -0.56300004 -2.0025714 1929 5616 0 0.97436355 -32243.994 0 -32243.994 77056.72 1.2533029 0.95715086 0.71263689 4.8019296 1.1171042 2.5286686 1930 5616 0 1.1246894 -32243.994 0 -32243.994 77056.716 2.8318628 -1.9745137 2.516719 4.8214282 -0.86228548 3.5146137 1931 5616 0 0.48747377 -32243.994 0 -32243.994 77056.734 2.9921563 -4.527153 2.997418 4.7062736 -1.2675113 -0.64880982 1932 5616 0 0.15197997 -32243.994 0 -32243.994 77056.744 2.2674458 -4.1552428 2.3437369 4.5238772 1.5227979 0.0058237685 1933 5616 0 -1.5569689 -32243.994 0 -32243.994 77056.793 -2.4251892 0.72493307 -2.9706505 3.1645465 0.98283782 -0.69578741 1934 5616 0 -1.1557656 -32243.994 0 -32243.994 77056.782 -1.9433035 1.0108916 -2.5348848 3.0509055 -0.31386626 -0.60527043 1935 5616 0 0.32130188 -32243.994 0 -32243.994 77056.738 0.043715656 1.2819291 -0.36173909 2.7459428 0.9682485 1.5126066 1936 5616 0 1.5266127 -32243.994 0 -32243.994 77056.703 1.8094129 1.2358941 1.5345311 2.4248533 0.10974335 1.6115423 1937 5616 0 0.80843985 -32243.994 0 -32243.994 77056.724 1.1142173 0.44183462 0.8692676 2.3223664 -0.81807462 -0.67575397 1938 5616 0 0.022701749 -32243.994 0 -32243.994 77056.747 0.27097235 -0.31704102 0.11417391 2.177685 0.43821064 -0.93769245 1939 5616 0 -1.9500197 -32243.994 0 -32243.994 77056.804 -1.8805116 -1.9127461 -2.0568013 1.4498128 0.51120968 1.6319638 1940 5616 0 -2.5069446 -32243.994 0 -32243.994 77056.82 -2.5726398 -2.1412736 -2.8069205 0.78101428 -1.5699306 1.0288473 1941 5616 0 -0.77596825 -32243.994 0 -32243.994 77056.768 -1.5349155 0.58639913 -1.3793884 -1.7733603 1.2439856 -1.8838006 1942 5616 0 1.8559302 -32243.994 0 -32243.994 77056.69 0.8543173 3.5747837 1.1386897 -4.4084048 -0.99009174 -1.8845105 1943 5616 0 1.9609708 -32243.994 0 -32243.994 77056.686 0.9943859 3.4864796 1.402047 -5.0974422 0.46256763 0.2304123 1944 5616 0 -1.1958455 -32243.994 0 -32243.994 77056.778 -1.4593552 -1.1552153 -0.97296588 -5.3815104 -1.6877148 0.89774758 1945 5616 0 -3.997751 -32243.994 0 -32243.994 77056.859 -3.5810576 -5.6102241 -2.8019713 -5.4448354 0.34491569 1.6889575 1946 5616 0 -3.0926404 -32243.994 0 -32243.994 77056.833 -2.1383003 -5.9583265 -1.1812945 -4.9833382 -0.007624733 -2.4637922 1947 5616 0 4.3791637 -32243.994 0 -32243.994 77056.616 5.2609968 1.8408364 6.0356581 -3.6554481 2.0637372 1.1666988 1948 5616 0 5.8561616 -32243.994 0 -32243.994 77056.574 6.5825394 3.9346077 7.0513377 -2.994169 -1.1985312 0.51700125 1949 5616 0 -1.7407111 -32243.994 0 -32243.994 77056.796 -2.7032021 0.3739549 -2.8928861 -0.39463527 -0.29942881 -0.96108522 1950 5616 0 -1.2369501 -32243.994 0 -32243.994 77056.782 -2.0234222 0.48055351 -2.1679815 0.22945835 2.5607776 2.3237428 1951 5616 0 -0.54250131 -32243.994 0 -32243.994 77056.762 -1.0561372 0.64809885 -1.2194656 0.86843518 3.3233137 4.2249412 1952 5616 0 0.30020228 -32243.994 0 -32243.994 77056.738 0.20805477 0.80658164 -0.11402958 1.548881 -0.50960723 2.4960729 1953 5616 0 0.20062528 -32243.994 0 -32243.994 77056.741 0.11838788 0.61039179 -0.12690381 1.557298 -0.18107482 0.559784 1954 5616 0 0.20062528 -32243.994 0 -32243.994 77056.741 0.11838788 0.61039179 -0.12690381 1.557298 -0.18107482 0.559784 Loop time of 1230.38 on 2 procs for 1639 steps with 5616 atoms 46.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -32243.0536830302 -32243.9938693492 -32243.9938693492 Force two-norm initial, final = 386.29184 0.1589314 Force max component initial, final = 282.64481 0.093443326 Final line search alpha, max atom move = 2.6127134e-07 2.4414063e-08 Iterations, force evaluations = 1639 11564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 678.8 | 680.96 | 683.11 | 8.3 | 55.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 516.24 | 516.42 | 516.59 | 0.8 | 41.97 Output | 0.10307 | 0.11841 | 0.13376 | 4.5 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 32.89 | | | 2.67 Nlocal: 2808 ave 2820 max 2796 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 8266 ave 8295 max 8237 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 284955 ave 285228 max 284682 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 569910 Ave neighs/atom = 101.4797 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:22:33