LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Reading data file ... triclinic box = (0 0 0) to (54.009218 85.049106 13.050371) with tilt (0 -0.04645746 0) 1 by 2 by 1 MPI processor grid reading atoms ... 3781 atoms reading velocities ... 3781 velocities read_data CPU = 0.513 seconds Changing box ... triclinic box = (0 0 0) to (54.009218 85.049106 13.050371) with tilt (0 -0.04645746 0) Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1134) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_195478838873_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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 18 28 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2689 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) = 4.933 | 4.933 | 4.933 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 3781 0 -3040.8065 -33514.419 0 -33514.419 59946.04 -4708.2868 -5461.3604 1047.2278 -0.83250312 -0.024156068 362.59348 1 3781 0 -3002.7863 -33519.906 0 -33519.906 59946.04 -4483.1363 -5554.1639 1028.9412 -0.51651831 -0.057934407 76.970673 2 3781 0 -2671.3887 -33524.401 0 -33524.401 59946.04 -3678.5921 -5516.1861 1180.6121 -0.39209535 0.27550204 -187.5876 3 3781 0 -2760.7546 -33526.677 0 -33526.677 59946.04 -3544.5797 -5747.0441 1009.36 -0.33264507 0.1588264 -175.8427 4 3781 0 -3037.2487 -33528.504 0 -33528.504 59946.04 -3818.0977 -5926.2658 632.61739 0.23710628 0.64017485 -172.06207 5 3781 0 -3094.5892 -33530.368 0 -33530.368 59946.04 -4017.6206 -5840.1652 574.01819 -2.7455461 1.7791036 -311.16139 6 3781 0 -3337.6736 -33531.956 0 -33531.956 59946.04 -4259.4833 -6084.4801 330.94257 -10.408523 0.77977901 -274.90283 7 3781 0 -3611.7541 -33533.565 0 -33533.565 59946.04 -4526.5844 -6293.0439 -15.633891 -6.2181969 -4.391512 -130.84893 8 3781 0 -3588.9914 -33534.746 0 -33534.746 59946.04 -4515.2344 -6123.7102 -128.02968 -2.1963541 -3.4926156 -78.8123 9 3781 0 -3415.5877 -33535.589 0 -33535.589 59946.04 -4378.069 -5808.892 -59.80198 -10.261877 3.4082722 -108.82082 10 3781 0 -3308.538 -33536.157 0 -33536.157 59946.04 -4296.9996 -5552.6094 -76.004912 -10.040923 4.1423091 -84.103504 11 3781 0 -3336.4266 -33536.852 0 -33536.852 59946.04 -4340.8582 -5508.9973 -159.42441 -9.5319295 -0.98141004 -44.172546 12 3781 0 -3299.0858 -33537.402 0 -33537.402 59946.04 -4363.9825 -5347.9655 -185.30949 -7.3848712 -1.9252755 -10.487345 13 3781 0 -3211.982 -33537.969 0 -33537.969 59946.04 -4340.5616 -5176.9445 -118.43988 -8.8251865 0.016541802 -27.643059 14 3781 0 -3225.0644 -33538.379 0 -33538.379 59946.04 -4392.9525 -5138.3889 -143.85168 -6.1180718 0.34663044 -17.262502 15 3781 0 -3274.1514 -33539.08 0 -33539.08 59946.04 -4466.3864 -5150.4756 -205.59219 -0.73122322 0.17387803 -5.1703933 16 3781 0 -3167.6525 -33539.583 0 -33539.583 59946.04 -4437.7322 -4916.2818 -148.94359 0.42241206 0.60010031 -10.268946 17 3781 0 -3089.5487 -33540.14 0 -33540.14 59946.04 -4404.3708 -4758.9522 -105.32318 -1.3399995 -0.14806151 -9.0212158 18 3781 0 -3107.5612 -33540.261 0 -33540.261 59946.04 -4426.155 -4775.1907 -121.33795 -0.68907959 -0.47282553 6.3887215 19 3781 0 -3079.8464 -33540.431 0 -33540.431 59946.04 -4456.3264 -4668.894 -114.31893 -2.2037072 -0.42239741 47.345475 20 3781 0 -3058.7119 -33540.74 0 -33540.74 59946.04 -4539.1133 -4507.4446 -129.57771 -4.6070491 -2.373941 119.61925 21 3781 0 -2913.3942 -33541.13 0 -33541.13 59946.04 -4626.3278 -4080.7556 -33.099183 -9.7047472 -4.6904167 147.08837 22 3781 0 -2765.9707 -33541.591 0 -33541.591 59946.04 -4598.4047 -3782.939 83.431662 -16.600689 -5.3582466 129.21921 23 3781 0 -2710.6469 -33541.985 0 -33541.985 59946.04 -4559.7255 -3709.6731 137.45794 -17.694181 -2.8899693 104.12961 24 3781 0 -2699.5694 -33542.187 0 -33542.187 59946.04 -4536.9222 -3696.3865 134.60059 -11.372033 0.30953856 114.85326 25 3781 0 -2717.1328 -33542.277 0 -33542.277 59946.04 -4556.0056 -3707.3993 112.00668 -3.7808405 1.9483418 130.36325 26 3781 0 -2725.1099 -33542.359 0 -33542.359 59946.04 -4569.0776 -3695.1947 88.942633 1.4408776 2.242013 142.44802 27 3781 0 -2728.2136 -33542.418 0 -33542.418 59946.04 -4588.942 -3677.6399 81.9412 2.1623989 1.5507181 133.89431 28 3781 0 -2755.7581 -33542.483 0 -33542.483 59946.04 -4641.9214 -3667.8924 42.539698 1.8999551 -0.5784025 158.29653 29 3781 0 -2766.5104 -33542.505 0 -33542.505 59946.04 -4680.7479 -3631.8639 13.080519 2.8421235 -1.324357 190.11313 30 3781 0 -2773.9567 -33542.558 0 -33542.558 59946.04 -4711.5216 -3599.1953 -11.153234 2.7144769 -1.7565954 209.43436 31 3781 0 -2771.127 -33542.596 0 -33542.596 59946.04 -4721.0107 -3571.9326 -20.437627 2.381047 -1.1985019 229.13749 32 3781 0 -2788.9597 -33542.617 0 -33542.617 59946.04 -4756.5496 -3556.9218 -53.407561 2.1758116 -0.19956329 259.78673 33 3781 0 -2830.5782 -33542.656 0 -33542.656 59946.04 -4865.4103 -3475.4531 -150.87112 -1.1240262 1.319401 375.54035 34 3781 0 -2838.6716 -33542.727 0 -33542.727 59946.04 -4933.0047 -3369.5704 -213.43982 -4.3839963 1.831743 460.40509 35 3781 0 -2852.7406 -33542.798 0 -33542.798 59946.04 -4977.903 -3333.1618 -247.15707 -4.0019183 0.72272822 481.48019 36 3781 0 -2857.0052 -33542.831 0 -33542.831 59946.04 -4989.9057 -3324.2527 -256.85725 -4.0238526 -0.01801014 488.49528 37 3781 0 -2859.8997 -33542.861 0 -33542.861 59946.04 -4985.9538 -3334.3662 -259.37896 -3.3945594 0.048237985 486.61001 38 3781 0 -2869.5712 -33542.877 0 -33542.877 59946.04 -4996.1974 -3342.2095 -270.30666 -2.2073052 0.51071636 476.46873 39 3781 0 -2876.5827 -33542.908 0 -33542.908 59946.04 -5002.5978 -3339.7668 -287.38352 0.081223397 1.4176567 471.07745 40 3781 0 -2888.8273 -33542.926 0 -33542.926 59946.04 -5016.6288 -3337.8909 -311.9621 1.7880065 1.8845649 489.22878 41 3781 0 -2917.022 -33542.949 0 -33542.949 59946.04 -5062.6259 -3334.4676 -353.97274 4.585703 3.7969214 509.08659 42 3781 0 -2931.7935 -33542.97 0 -33542.97 59946.04 -5089.8666 -3327.2254 -378.28837 4.9242928 4.7961203 519.72253 43 3781 0 -2934.9069 -33542.986 0 -33542.986 59946.04 -5094.9143 -3330.8412 -378.96513 1.2601096 1.7164364 514.00922 44 3781 0 -2956.4945 -33543.004 0 -33543.004 59946.04 -5130.0868 -3345.7454 -393.6513 -10.013301 -11.267004 492.96697 45 3781 0 -2965.3961 -33543.013 0 -33543.013 59946.04 -5150.3054 -3345.9194 -399.96365 -16.575162 -19.832815 484.96481 46 3781 0 -2964.4977 -33543.029 0 -33543.029 59946.04 -5149.796 -3343.5031 -400.19382 -15.540388 -18.50867 491.46747 47 3781 0 -2968.5955 -33543.043 0 -33543.043 59946.04 -5157.6872 -3341.1937 -406.90561 -10.969973 -12.75455 496.24827 48 3781 0 -2967.0912 -33543.05 0 -33543.05 59946.04 -5156.2355 -3337.8554 -407.18279 -7.6789686 -8.9223447 497.2208 49 3781 0 -2965.9043 -33543.06 0 -33543.06 59946.04 -5158.1369 -3330.8864 -408.68965 -3.663074 -3.759446 493.68898 50 3781 0 -2959.2411 -33543.069 0 -33543.069 59946.04 -5158.7782 -3319.2668 -399.67836 -1.4062114 -0.10843648 490.0679 51 3781 0 -2950.4564 -33543.076 0 -33543.076 59946.04 -5154.5326 -3305.8558 -390.98089 -0.31182946 0.98354378 490.56088 52 3781 0 -2948.9777 -33543.08 0 -33543.08 59946.04 -5156.7582 -3298.9029 -391.27198 -0.24840372 0.33863545 493.66633 53 3781 0 -2942.8147 -33543.085 0 -33543.085 59946.04 -5155.7093 -3286.406 -386.32887 -0.395009 0.31667694 499.59547 54 3781 0 -2935.1304 -33543.089 0 -33543.089 59946.04 -5155.4363 -3267.0343 -382.92059 -1.0177575 -0.77226363 505.88375 55 3781 0 -2888.2049 -33543.105 0 -33543.105 59946.04 -5146.5793 -3167.0966 -350.93877 -4.6055426 -5.6740899 532.90663 56 3781 0 -2851.0231 -33543.118 0 -33543.118 59946.04 -5140.2262 -3089.2277 -323.6152 -6.735324 -7.3371244 552.94234 57 3781 0 -2852.5164 -33543.125 0 -33543.125 59946.04 -5139.2145 -3094.194 -324.14078 -2.8771946 -3.799567 548.2442 58 3781 0 -2853.8624 -33543.13 0 -33543.13 59946.04 -5139.6662 -3098.7294 -323.19153 -0.48479321 -0.98603642 544.00517 59 3781 0 -2855.1795 -33543.132 0 -33543.132 59946.04 -5141.8541 -3099.1621 -324.52244 -0.4543325 -0.77318768 543.18656 60 3781 0 -2854.4277 -33543.133 0 -33543.133 59946.04 -5141.914 -3096.9262 -324.44306 -0.030883842 -0.15416047 542.17796 61 3781 0 -2854.0506 -33543.135 0 -33543.135 59946.04 -5144.5669 -3093.4132 -324.17173 0.35010505 0.59080965 540.60438 62 3781 0 -2851.786 -33543.137 0 -33543.137 59946.04 -5147.4199 -3084.9537 -322.98422 0.76790557 1.0205107 540.51915 63 3781 0 -2845.8304 -33543.14 0 -33543.14 59946.04 -5147.7425 -3071.6866 -318.06201 1.1062492 0.79817895 541.60674 64 3781 0 -2835.6307 -33543.143 0 -33543.143 59946.04 -5152.2665 -3045.6595 -308.96598 0.16690462 0.44520481 545.41108 65 3781 0 -2824.9278 -33543.146 0 -33543.146 59946.04 -5154.6918 -3019.0458 -301.04574 -0.95875982 -0.52590435 550.11737 66 3781 0 -2823.0712 -33543.148 0 -33543.148 59946.04 -5154.1419 -3014.0984 -300.97327 -0.74716744 -0.58690222 551.36961 67 3781 0 -2823.007 -33543.148 0 -33543.148 59946.04 -5155.5938 -3011.9979 -301.42942 -0.78711519 -0.14632542 552.79925 68 3781 0 -2821.5645 -33543.149 0 -33543.149 59946.04 -5155.0219 -3008.8463 -300.82523 -0.69157737 -0.070061585 554.41849 69 3781 0 -2819.2783 -33543.149 0 -33543.149 59946.04 -5154.2906 -3004.0383 -299.506 -0.52024212 -0.14028048 556.29881 70 3781 0 -2815.1529 -33543.15 0 -33543.15 59946.04 -5153.0406 -2996.0764 -296.3417 -0.32304095 -0.25832938 559.93931 71 3781 0 -2810.8397 -33543.15 0 -33543.15 59946.04 -5151.336 -2988.1601 -293.02313 -0.19137071 -0.2289569 563.50545 72 3781 0 -2809.5782 -33543.15 0 -33543.15 59946.04 -5150.7865 -2985.7525 -292.19549 -0.14332338 -0.29037104 564.04198 73 3781 0 -2808.6691 -33543.15 0 -33543.15 59946.04 -5150.7698 -2984.013 -291.22445 -0.21443252 -0.31127967 564.49936 74 3781 0 -2807.7063 -33543.151 0 -33543.151 59946.04 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-0.30591191 -0.36799118 573.59259 83 3781 0 -2791.3187 -33543.153 0 -33543.153 59946.04 -5156.7026 -2936.5539 -280.69959 -0.71193209 -0.35543238 577.17389 84 3781 0 -2787.8785 -33543.153 0 -33543.153 59946.04 -5157.1046 -2928.013 -278.51777 -0.74777888 -0.49802774 579.00366 85 3781 0 -2787.6196 -33543.153 0 -33543.153 59946.04 -5157.1923 -2927.3607 -278.30576 -0.59247297 -0.47582004 579.09988 86 3781 0 -2787.6101 -33543.153 0 -33543.153 59946.04 -5157.0067 -2927.5728 -278.25089 -0.5218629 -0.40831043 579.30719 87 3781 0 -2787.6334 -33543.153 0 -33543.153 59946.04 -5157.014 -2927.7899 -278.09616 -0.34009376 -0.29069685 579.21781 88 3781 0 -2787.549 -33543.153 0 -33543.153 59946.04 -5156.7036 -2927.9826 -277.96085 -0.20055287 -0.19964027 579.26931 89 3781 0 -2787.5828 -33543.153 0 -33543.153 59946.04 -5156.6904 -2928.1264 -277.93152 -0.19599175 -0.15414524 579.32325 90 3781 0 -2787.5583 -33543.153 0 -33543.153 59946.04 -5156.6471 -2928.1574 -277.87044 -0.18304456 -0.14906601 579.29348 91 3781 0 -2787.5274 -33543.153 0 -33543.153 59946.04 -5156.4976 -2928.2693 -277.81525 -0.14862131 -0.12910032 579.44233 92 3781 0 -2787.5576 -33543.153 0 -33543.153 59946.04 -5156.254 -2928.8143 -277.60453 -0.06229581 -0.080318211 579.70235 93 3781 0 -2787.6679 -33543.153 0 -33543.153 59946.04 -5156.1309 -2929.3805 -277.49219 0.011295211 -0.0030747683 579.87484 94 3781 0 -2787.751 -33543.153 0 -33543.153 59946.04 -5156.1223 -2929.5675 -277.56312 0.054091454 0.02789182 579.85398 95 3781 0 -2788.0059 -33543.153 0 -33543.153 59946.04 -5156.302 -2930.0233 -277.69247 0.098565589 0.071506413 579.67499 96 3781 0 -2788.3408 -33543.153 0 -33543.153 59946.04 -5156.4912 -2930.6001 -277.93116 0.14860423 0.13214673 579.49956 97 3781 0 -2788.3736 -33543.153 0 -33543.153 59946.04 -5156.4684 -2930.6257 -278.02662 0.14202957 0.11302308 579.51411 98 3781 0 -2788.5357 -33543.153 0 -33543.153 59946.04 -5156.5887 -2930.8286 -278.18991 0.085290731 0.048363913 579.45202 99 3781 0 -2788.6904 -33543.153 0 -33543.153 59946.04 -5156.6985 -2931.0503 -278.32242 0.031782492 0.018666905 579.41797 100 3781 0 -2788.8767 -33543.153 0 -33543.153 59946.04 -5156.8006 -2931.3085 -278.52098 -0.0047291026 -0.009113798 579.35852 101 3781 0 -2789.0385 -33543.153 0 -33543.153 59946.04 -5156.9386 -2931.549 -278.62782 -0.018446579 -0.01031885 579.27926 102 3781 0 -2789.3841 -33543.153 0 -33543.153 59946.04 -5157.1125 -2932.1429 -278.89678 0.0016441193 0.020962573 579.24199 103 3781 0 -2789.6783 -33543.153 0 -33543.153 59946.04 -5157.2821 -2932.584 -279.16877 0.023968612 0.030696537 579.18399 104 3781 0 -2789.9322 -33543.153 0 -33543.153 59946.04 -5157.4401 -2932.9386 -279.41794 0.0030051874 0.009987346 579.0945 105 3781 0 -2790.0564 -33543.153 0 -33543.153 59946.04 -5157.4916 -2933.1663 -279.51125 -0.032534562 0.0014357753 579.11677 106 3781 0 -2790.188 -33543.153 0 -33543.153 59946.04 -5157.5624 -2933.3671 -279.63451 -0.065256061 -0.027453218 579.15945 107 3781 0 -2790.1965 -33543.153 0 -33543.153 59946.04 -5157.5254 -2933.3975 -279.66665 -0.059917284 -0.047381249 579.18028 108 3781 0 -2790.3566 -33543.153 0 -33543.153 59946.04 -5157.5767 -2933.7286 -279.76439 -0.03147231 -0.043405338 579.29032 109 3781 0 -2790.5692 -33543.153 0 -33543.153 59946.04 -5157.6206 -2934.213 -279.87409 0.014736502 -0.0039106331 579.35474 110 3781 0 -2790.911 -33543.153 0 -33543.153 59946.04 -5157.6429 -2934.9761 -280.11416 0.097740689 0.060667854 579.39237 111 3781 0 -2791.3044 -33543.153 0 -33543.153 59946.04 -5157.8671 -2935.6103 -280.43572 0.12275509 0.08138293 579.39422 112 3781 0 -2791.5746 -33543.153 0 -33543.153 59946.04 -5157.9578 -2936.1085 -280.65746 0.14106865 0.091136682 579.39712 113 3781 0 -2791.5857 -33543.153 0 -33543.153 59946.04 -5157.8776 -2936.2145 -280.66508 0.1456514 0.089099026 579.40081 114 3781 0 -2791.5961 -33543.153 0 -33543.153 59946.04 -5157.8993 -2936.2164 -280.67251 0.13625997 0.0853293 579.39901 115 3781 0 -2791.6161 -33543.153 0 -33543.153 59946.04 -5157.9139 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-280.83151 0.044954755 0.028381608 579.21711 124 3781 0 -2791.6249 -33543.153 0 -33543.153 59946.04 -5158.1369 -2935.9504 -280.78727 0.030022239 0.0084103023 579.2583 125 3781 0 -2791.5927 -33543.153 0 -33543.153 59946.04 -5158.099 -2935.918 -280.76117 0.020397814 -0.00026714371 579.26458 126 3781 0 -2791.5921 -33543.153 0 -33543.153 59946.04 -5158.1057 -2935.9093 -280.76134 0.013740184 -0.001776447 579.2581 127 3781 0 -2791.5868 -33543.153 0 -33543.153 59946.04 -5158.0877 -2935.9295 -280.74333 -0.011834486 -0.0079606856 579.18638 128 3781 0 -2791.5988 -33543.153 0 -33543.153 59946.04 -5158.0965 -2935.9621 -280.73791 -0.03805142 -0.0075844868 579.08881 129 3781 0 -2791.6052 -33543.153 0 -33543.153 59946.04 -5158.1072 -2935.9613 -280.74708 -0.029834988 0.00093785799 579.08113 130 3781 0 -2791.5837 -33543.153 0 -33543.153 59946.04 -5158.0863 -2935.9372 -280.72768 -0.011987099 0.0096473422 579.10707 131 3781 0 -2791.571 -33543.153 0 -33543.153 59946.04 -5158.0982 -2935.9016 -280.71332 0.0074257731 0.017980203 579.13545 132 3781 0 -2791.5679 -33543.153 0 -33543.153 59946.04 -5158.1068 -2935.8793 -280.71767 0.0036185737 0.012953513 579.13586 133 3781 0 -2791.5515 -33543.153 0 -33543.153 59946.04 -5158.0968 -2935.846 -280.7118 -0.0013379281 0.008519136 579.14547 134 3781 0 -2791.5448 -33543.153 0 -33543.153 59946.04 -5158.0959 -2935.831 -280.70751 -0.0021229587 0.0078548397 579.15251 135 3781 0 -2791.5225 -33543.153 0 -33543.153 59946.04 -5158.0884 -2935.7782 -280.70104 -0.0026349679 -0.00082427126 579.17885 136 3781 0 -2791.426 -33543.153 0 -33543.153 59946.04 -5158.0697 -2935.5586 -280.64973 -0.0074072759 -0.021616341 579.28936 137 3781 0 -2791.2367 -33543.153 0 -33543.153 59946.04 -5157.9989 -2935.1774 -280.53387 -0.0059277856 -0.057048831 579.43077 138 3781 0 -2791.1274 -33543.153 0 -33543.153 59946.04 -5157.9757 -2934.9329 -280.47362 -0.0001405677 -0.066136752 579.52051 139 3781 0 -2791.1406 -33543.153 0 -33543.153 59946.04 -5157.9832 -2934.9572 -280.48154 0.016660224 -0.037828841 579.50296 140 3781 0 -2791.1576 -33543.153 0 -33543.153 59946.04 -5157.9754 -2935.025 -280.47226 0.027605807 -0.022518882 579.44001 141 3781 0 -2791.214 -33543.153 0 -33543.153 59946.04 -5157.9971 -2935.1471 -280.4978 0.029815342 -0.0038854139 579.36381 142 3781 0 -2791.2387 -33543.153 0 -33543.153 59946.04 -5157.9835 -2935.2258 -280.5069 0.028035425 0.0044605736 579.30069 143 3781 0 -2791.2644 -33543.153 0 -33543.153 59946.04 -5157.9918 -2935.2904 -280.51113 0.014994031 0.0072667251 579.24382 144 3781 0 -2791.2966 -33543.153 0 -33543.153 59946.04 -5157.9998 -2935.3657 -280.5244 -0.002738956 0.0049559341 579.18609 145 3781 0 -2791.2967 -33543.153 0 -33543.153 59946.04 -5157.997 -2935.3667 -280.52651 -0.0023505247 0.0033717689 579.18919 146 3781 0 -2791.2991 -33543.153 0 -33543.153 59946.04 -5157.9998 -2935.3702 -280.52725 -2.5525868e-05 0.002328776 579.19194 147 3781 0 -2791.3005 -33543.153 0 -33543.153 59946.04 -5158.0032 -2935.3684 -280.52971 0.0043780435 0.0017593382 579.19662 148 3781 0 -2791.303 -33543.153 0 -33543.153 59946.04 -5158.0097 -2935.3655 -280.53379 0.0058918331 0.003643689 579.20169 149 3781 0 -2791.3032 -33543.153 0 -33543.153 59946.04 -5158.0107 -2935.3627 -280.53612 0.0038217938 0.0015730773 579.20476 150 3781 0 -2791.3105 -33543.153 0 -33543.153 59946.04 -5158.0216 -2935.3691 -280.54087 -0.00056594729 7.22281e-05 579.20712 151 3781 0 -2791.3333 -33543.153 0 -33543.153 59946.04 -5158.0411 -2935.3964 -280.56228 -0.020347113 -0.01631763 579.21005 152 3781 0 -2791.3401 -33543.153 0 -33543.153 59946.04 -5158.0341 -2935.4081 -280.57809 -0.026455771 -0.023669189 579.21045 153 3781 0 -2791.3504 -33543.153 0 -33543.153 59946.04 -5158.042 -2935.4242 -280.58495 -0.021656139 -0.017153897 579.20824 154 3781 0 -2791.3524 -33543.153 0 -33543.153 59946.04 -5158.0384 -2935.4362 -280.58262 -0.013528472 -0.012108795 579.20141 155 3781 0 -2791.3549 -33543.153 0 -33543.153 59946.04 -5158.0385 -2935.4442 -280.58202 -0.008627161 -0.0068823894 579.19777 156 3781 0 -2791.355 -33543.153 0 -33543.153 59946.04 -5158.0367 -2935.4477 -280.58073 -0.0052174038 -0.0042493001 579.19421 157 3781 0 -2791.355 -33543.153 0 -33543.153 59946.04 -5158.0356 -2935.4513 -280.57821 -0.0018693359 0.00024107927 579.19026 158 3781 0 -2791.3503 -33543.153 0 -33543.153 59946.04 -5158.0266 -2935.4529 -280.57128 0.004817839 0.0059199362 579.18268 159 3781 0 -2791.3376 -33543.153 0 -33543.153 59946.04 -5158.0057 -2935.4558 -280.55124 0.019385519 0.019458987 579.16508 160 3781 0 -2791.3217 -33543.153 0 -33543.153 59946.04 -5157.9819 -2935.4522 -280.5311 0.028983724 0.026633849 579.15049 161 3781 0 -2791.315 -33543.153 0 -33543.153 59946.04 -5157.9784 -2935.4374 -280.52904 0.020076332 0.019020561 579.15623 162 3781 0 -2791.3173 -33543.153 0 -33543.153 59946.04 -5157.9847 -2935.4338 -280.53348 0.014655853 0.014154972 579.16258 163 3781 0 -2791.3187 -33543.153 0 -33543.153 59946.04 -5157.9874 -2935.4317 -280.53691 0.011492403 0.0092399443 579.16693 164 3781 0 -2791.3268 -33543.153 0 -33543.153 59946.04 -5158.0006 -2935.4317 -280.54798 0.0054951703 0.0035663307 579.17613 165 3781 0 -2791.3333 -33543.153 0 -33543.153 59946.04 -5158.0099 -2935.4296 -280.56034 0.0022790759 -0.00065278559 579.18218 166 3781 0 -2791.3468 -33543.153 0 -33543.153 59946.04 -5158.029 -2935.4313 -280.57993 -0.0027744345 -0.0053869788 579.19208 167 3781 0 -2791.3514 -33543.153 0 -33543.153 59946.04 -5158.0355 -2935.4354 -280.58341 -0.0037994543 -0.005675713 579.1942 168 3781 0 -2791.3513 -33543.153 0 -33543.153 59946.04 -5158.0346 -2935.4381 -280.58131 -0.0028324004 -0.0052508614 579.19267 169 3781 0 -2791.3511 -33543.153 0 -33543.153 59946.04 -5158.0337 -2935.44 -280.57974 -0.0015457506 -0.0028696193 579.19041 170 3781 0 -2791.3465 -33543.153 0 -33543.153 59946.04 -5158.0253 -2935.4418 -280.57249 0.0018400135 0.0014962918 579.18306 171 3781 0 -2791.3465 -33543.153 0 -33543.153 59946.04 -5158.0253 -2935.4418 -280.57249 0.0018400135 0.0014962918 579.18306 Loop time of 76.682 on 2 procs for 171 steps with 3781 atoms 17.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -33514.4193756568 -33543.153205891 -33543.153205891 Force two-norm initial, final = 18.819655 0.00063225384 Force max component initial, final = 1.7367486 0.0002119434 Final line search alpha, max atom move = 0.03125 6.6232313e-06 Iterations, force evaluations = 171 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 11.686 | 12.533 | 24.8 | 15.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 34.328 | 34.897 | 35.466 | 9.6 | 45.51 Output | 8.3588 | 8.4922 | 8.6257 | 4.6 | 11.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 21.61 | | | 28.18 Nlocal: 1890.5 ave 1990 max 1791 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3893.5 ave 3993 max 3794 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: 111180 ave 117022 max 105338 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 222360 Ave neighs/atom = 58.809839 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 18 28 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 171 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.933 | 4.933 | 4.933 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 171 3781 0 -2791.3465 -33543.153 0 -33543.153 59946.04 -5158.0253 -2935.4418 -280.57249 0.0018400135 0.0014962918 579.18306 172 3781 0 -2075.252 -33543.179 0 -33543.179 59936.308 -4101.1716 -2307.941 183.35653 0.0019094286 -0.00087684371 212.31351 173 3781 0 -1394.9099 -33543.197 0 -33543.197 59927.209 -3034.6538 -1715.5452 565.46948 0.0018002975 0.00086478592 61.775968 174 3781 0 -763.94263 -33543.21 0 -33543.21 59918.944 -1984.8439 -1158.8813 851.89732 0.0018381901 -0.0014734609 25.376062 175 3781 0 -214.8072 -33543.219 0 -33543.219 59912.023 -988.52974 -648.91304 993.02118 0.0015302777 0.0045984995 20.589536 176 3781 0 147.83992 -33543.226 0 -33543.226 59908.126 -131.66647 -230.57824 805.76448 0.0028287718 -0.033354485 -1.6550525 177 3781 0 -33.668521 -33543.228 0 -33543.228 59911.42 -160.37417 -248.55168 307.92029 -0.010170351 0.30598734 29.293428 178 3781 0 57.581197 -33543.229 0 -33543.229 59910.433 32.674223 -43.701209 183.77058 0.14393079 -3.7676477 -122.93578 179 3781 0 66.498766 -33543.229 0 -33543.229 59910.48 104.23783 14.472792 80.785672 -0.2531717 6.7381364 -7.7059402 180 3781 0 14.992435 -33543.229 0 -33543.229 59911.196 31.612449 -18.211765 31.57662 0.9972161 -26.364794 7.410206 181 3781 0 -9.9856684 -33543.229 0 -33543.229 59911.541 -5.0427523 -32.530301 7.6160481 0.32977118 -8.6952872 9.8853302 182 3781 0 -8.4367639 -33543.229 0 -33543.229 59911.516 -4.3862023 -29.612082 8.6879931 -0.04191107 1.1355837 5.0647094 183 3781 0 -3.331631 -33543.229 0 -33543.229 59911.436 -1.1745634 -19.949327 11.128998 0.14369125 -3.7746819 -4.3448444 184 3781 0 0.95660763 -33543.229 0 -33543.229 59911.37 2.5940013 -11.172557 11.448379 -0.14560797 3.8768334 -4.4556516 185 3781 0 3.8964723 -33543.229 0 -33543.229 59911.325 5.4761219 -3.3975273 9.6108223 0.018720783 -0.4723526 0.56621791 186 3781 0 -1.6463508 -33543.229 0 -33543.229 59911.401 -3.1671105 -2.5193662 0.74742421 -0.11625964 3.0964445 -0.36206458 187 3781 0 -2.7642086 -33543.229 0 -33543.229 59911.417 -4.8846793 -2.0753898 -1.3325567 -0.046466645 1.248814 -0.43962728 188 3781 0 -2.3221732 -33543.229 0 -33543.229 59911.411 -4.1798993 -1.7445196 -1.0421006 -2.9508908e-05 0.019920376 -0.23596598 189 3781 0 0.56964967 -33543.229 0 -33543.229 59911.372 0.40174106 0.43384659 0.87336138 0.0056828263 -0.13261263 0.65768292 190 3781 0 1.0189777 -33543.229 0 -33543.229 59911.366 1.11882 0.80330642 1.1348068 -0.026774135 0.72464157 -0.97099015 191 3781 0 0.99687747 -33543.229 0 -33543.229 59911.369 1.7227059 0.67383818 0.59408829 0.065965895 -1.7331476 -1.5451159 192 3781 0 -1.6625194 -33543.229 0 -33543.229 59911.429 5.7805112 -2.9463103 -7.8217592 -0.050128865 1.2994492 3.3251723 193 3781 0 -4.7048421 -33543.229 0 -33543.229 59911.489 6.855408 -5.6265814 -15.343353 0.18778129 -5.0523176 -1.8110498 194 3781 0 -9.8917594 -33543.229 0 -33543.229 59911.595 9.4997129 -9.3362167 -29.838774 -0.15044071 3.7478267 -11.60103 195 3781 0 -17.000437 -33543.229 0 -33543.229 59911.759 21.019571 -13.279995 -58.740885 -0.32101636 7.8913129 -12.616455 196 3781 0 -14.915489 -33543.229 0 -33543.229 59911.739 28.720141 -9.9646861 -63.501921 0.41621995 -11.770892 1.2369002 197 3781 0 -1.7073205 -33543.229 0 -33543.229 59911.517 39.23017 7.1343102 -51.486441 -0.37242846 8.760508 27.523633 198 3781 0 39.992208 -33543.229 0 -33543.229 59910.679 20.271488 70.595435 29.109703 0.33781602 -11.157619 -8.4793477 199 3781 0 34.081161 -33543.229 0 -33543.229 59910.704 -3.4849947 67.378242 38.350235 -0.92724653 22.076056 -7.6223386 200 3781 0 -17.132128 -33543.229 0 -33543.229 59911.256 -113.74071 16.32526 46.019068 -1.088863 25.229331 16.657792 201 3781 0 -21.852251 -33543.229 0 -33543.229 59911.313 -120.86216 7.0337591 48.271651 0.38862573 -14.094983 11.409983 202 3781 0 8.342187 -33543.229 0 -33543.229 59911.032 -31.090079 -3.510773 59.627413 -0.24778073 2.5499655 -44.261592 203 3781 0 31.778128 -33543.229 0 -33543.229 59910.891 71.734328 -18.631957 42.232014 -0.2726766 3.2323197 10.3886 204 3781 0 9.6685035 -33543.229 0 -33543.229 59911.261 62.233937 -37.910952 4.6825246 0.50279355 -17.050588 9.3639832 205 3781 0 -5.6250297 -33543.229 0 -33543.229 59911.482 43.172123 -44.978906 -15.068306 -0.43148215 7.867163 0.024437132 206 3781 0 -18.531309 -33543.229 0 -33543.229 59911.624 12.381238 -40.066149 -27.909016 0.0094583008 -3.4905117 -9.3444298 207 3781 0 -14.314699 -33543.229 0 -33543.229 59911.519 4.6449908 -24.238556 -23.350533 -0.33485914 5.8706824 2.4546026 208 3781 0 -8.8982289 -33543.229 0 -33543.229 59911.418 4.0766016 -14.164117 -16.607172 0.075134377 -4.8461467 3.1670779 209 3781 0 4.3638229 -33543.229 0 -33543.229 59911.177 4.2557709 7.7800087 1.0556891 -0.16158492 1.7457274 -2.4662036 210 3781 0 5.6861921 -33543.229 0 -33543.229 59911.15 3.456065 10.344404 3.2581079 -0.10650184 0.37490378 -1.9120773 211 3781 0 3.1812121 -33543.229 0 -33543.229 59911.188 1.3647869 7.1805256 0.99832366 -0.060035368 -0.78536387 0.65180389 212 3781 0 1.0463615 -33543.229 0 -33543.229 59911.221 -0.67476126 4.3520256 -0.53817983 -0.15019812 1.6952409 0.24005158 213 3781 0 -0.84940738 -33543.229 0 -33543.229 59911.251 -2.3658811 1.6580391 -1.8403802 -0.12258956 1.0697467 -0.23648496 214 3781 0 -0.6760339 -33543.229 0 -33543.229 59911.248 -2.0123352 1.6487497 -1.6645162 -0.075305159 -0.15918206 -0.11029471 215 3781 0 1.2680176 -33543.229 0 -33543.229 59911.225 1.9998804 1.3390948 0.46507751 -0.087144254 0.46856562 0.82022886 216 3781 0 1.5682491 -33543.229 0 -33543.229 59911.222 2.8352032 0.71183246 1.1577117 -0.038645101 -0.6185045 0.19041072 217 3781 0 1.1251819 -33543.229 0 -33543.229 59911.229 2.4377128 -0.30689686 1.2447296 -0.059095018 0.13851393 -0.61517377 218 3781 0 -0.51413207 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2.8331119 -2.9420843 -3.601021 1.1162966 -0.050366742 1.0567958 276 3781 0 -0.2321087 -33543.229 0 -33543.229 59911.147 4.2741393 -2.0057154 -2.9647501 2.9911867 0.063197856 -0.16712865 277 3781 0 -0.35624332 -33543.229 0 -33543.229 59911.134 -0.6946728 0.15508967 -0.52914684 3.2929662 -0.8936121 0.082703862 278 3781 0 -0.282587 -33543.229 0 -33543.229 59911.131 -1.0293583 0.39432392 -0.21272665 3.2266436 0.33605716 0.056231451 279 3781 0 3.5936931 -33543.229 0 -33543.229 59911.063 -0.08270191 4.3191074 6.5446738 1.3195226 1.0846231 -1.3815917 280 3781 0 4.1863906 -33543.229 0 -33543.229 59911.051 -0.21884762 4.7594512 8.0185682 0.47528266 -1.4659063 -0.41692482 281 3781 0 2.6998892 -33543.229 0 -33543.229 59911.072 -2.0846865 2.7814765 7.4028775 -1.4757031 0.45551301 2.4633102 282 3781 0 -0.92921383 -33543.229 0 -33543.229 59911.128 -5.531829 -1.2600834 4.0042709 -3.3282084 -0.25677702 -0.7052364 283 3781 0 -0.73390151 -33543.229 0 -33543.229 59911.14 -0.66849131 -2.2043719 0.67115866 -4.2063148 2.172059 1.1652929 284 3781 0 -0.49496532 -33543.229 0 -33543.229 59911.143 1.7424615 -2.398687 -0.82867051 -4.4626891 0.28835387 1.3665595 285 3781 0 -0.40261882 -33543.229 0 -33543.229 59911.14 1.1413393 -1.8955645 -0.45363125 -4.3141908 -0.53279141 -0.34109836 286 3781 0 -0.18606959 -33543.229 0 -33543.229 59911.134 0.59194665 -1.0933024 -0.056853026 -4.1373265 1.0192741 -0.90624716 287 3781 0 0.61295374 -33543.229 0 -33543.229 59911.115 -0.99536111 1.7312883 1.1029341 -3.1904234 0.82285555 -0.75109727 288 3781 0 0.51816727 -33543.229 0 -33543.229 59911.117 -0.86325598 1.5114188 0.90633901 -3.1000147 -0.40773244 -0.25304359 289 3781 0 0.051836584 -33543.229 0 -33543.229 59911.126 -0.38801779 0.47820843 0.065319111 -2.8893236 0.23962551 1.1528888 290 3781 0 -1.3738678 -33543.229 0 -33543.229 59911.155 0.4285201 -2.5963703 -1.9537531 -1.9312448 -0.2550283 0.33542718 291 3781 0 -0.84542404 -33543.229 0 -33543.229 59911.147 0.83378391 -2.03275 -1.337306 -1.7343816 0.76214427 -0.46686269 292 3781 0 0.48626865 -33543.229 0 -33543.229 59911.125 1.6843391 -0.40303149 0.17749835 -1.2157893 -0.54337506 -1.0747781 293 3781 0 1.4173138 -33543.229 0 -33543.229 59911.109 2.0722394 0.95438788 1.2253141 -0.77127553 0.13251704 -0.05393403 294 3781 0 0.17021198 -33543.229 0 -33543.229 59911.126 0.053809467 0.19352491 0.26330157 -0.548154 -0.57565912 0.38906079 295 3781 0 -0.49554598 -33543.229 0 -33543.229 59911.135 -1.0370378 -0.21731725 -0.23228291 -0.46936365 0.17407741 0.28729259 296 3781 0 -0.80951376 -33543.229 0 -33543.229 59911.139 -1.728787 -0.31978848 -0.37996582 -0.2144097 -0.36248906 -1.1758691 297 3781 0 -0.93696063 -33543.229 0 -33543.229 59911.141 -2.0053128 -0.18360356 -0.62196555 0.69876986 0.3433215 -2.9279101 298 3781 0 -0.19640477 -33543.229 0 -33543.229 59911.133 0.18868084 0.37073348 -1.1486286 2.5975081 -0.18061083 0.78939276 299 3781 0 1.1047343 -33543.229 0 -33543.229 59911.114 1.8244365 1.2836793 0.20608696 4.365542 2.7912314 -1.4308116 300 3781 0 2.2716926 -33543.229 0 -33543.229 59911.098 3.3458802 2.0427403 1.4264572 6.2314907 3.1438744 -3.1086275 301 3781 0 2.4545685 -33543.229 0 -33543.229 59911.096 3.8094818 1.9971525 1.5570712 7.3199435 -0.83828313 -2.2431367 302 3781 0 1.3794499 -33543.229 0 -33543.229 59911.111 2.7962723 0.91750671 0.42457065 7.4741927 0.062851111 1.0734087 303 3781 0 -4.3417582 -33543.229 0 -33543.229 59911.188 -6.2369307 -3.4723121 -3.3160318 6.7037372 0.81140732 -0.15890812 304 3781 0 -4.7038459 -33543.229 0 -33543.229 59911.191 -7.4906525 -3.6121273 -3.0087578 5.9216965 -3.4016858 -0.59860549 305 3781 0 -1.4008118 -33543.229 0 -33543.229 59911.129 -7.8140884 -0.025155433 3.6368085 -1.4300552 -7.8101624 -1.6463954 306 3781 0 0.75750869 -33543.229 0 -33543.229 59911.093 -6.5036087 1.9395214 6.8366134 -5.5643671 2.2469119 -0.98564414 307 3781 0 3.061439 -33543.229 0 -33543.229 59911.062 -2.4369677 3.2353406 8.3859441 -9.3312361 2.4746581 1.9228852 308 3781 0 2.8884364 -33543.229 0 -33543.229 59911.066 -2.2959262 2.9734277 7.9878079 -9.4793131 0.15227876 1.41417 309 3781 0 -0.034107372 -33543.229 0 -33543.229 59911.116 -3.6783341 -0.016756773 3.5927688 -8.7239356 -1.0960532 -3.236237 310 3781 0 -2.1523766 -33543.229 0 -33543.229 59911.157 -2.9411908 -2.5935061 -0.92243288 -7.9749432 1.4864261 -2.3337354 311 3781 0 -2.0181797 -33543.229 0 -33543.229 59911.16 -1.1505552 -2.787873 -2.1161109 -7.4018394 -1.2775889 0.46467195 312 3781 0 -1.2884967 -33543.229 0 -33543.229 59911.152 0.61318447 -2.2124432 -2.2662312 -6.9686741 -0.29864274 1.8951251 313 3781 0 -0.36585662 -33543.229 0 -33543.229 59911.137 1.1890126 -1.0216274 -1.2649551 -6.5576884 1.2744359 -0.47047461 314 3781 0 0.34811652 -33543.229 0 -33543.229 59911.125 1.4934038 -0.029776014 -0.41927822 -6.0113651 -0.77270755 -1.6091168 315 3781 0 3.8756464 -33543.229 0 -33543.229 59911.064 2.7260557 5.3108013 3.5900821 -2.2143911 -1.8089151 1.7425859 316 3781 0 3.8799754 -33543.229 0 -33543.229 59911.061 1.956927 5.7643419 3.9186572 -1.3650817 0.60620251 1.4435778 317 3781 0 2.2343402 -33543.229 0 -33543.229 59911.085 -0.25204038 4.2326767 2.7223844 -0.87049632 -0.057022363 -0.50463208 318 3781 0 -0.14128738 -33543.229 0 -33543.229 59911.124 -1.6851216 1.1178434 0.1434161 -0.7300738 0.20318674 0.69619667 319 3781 0 -0.71969596 -33543.229 0 -33543.229 59911.135 -1.6027987 -0.05006999 -0.50621921 -0.61260273 -0.72326311 -0.36524357 320 3781 0 -0.99953656 -33543.229 0 -33543.229 59911.142 -0.94236604 -1.078426 -0.97781766 -0.54661 0.11936077 -1.0322691 321 3781 0 -0.60585836 -33543.229 0 -33543.229 59911.14 0.7777246 -1.5482282 -1.0470715 -0.4414234 0.42801073 0.23363927 322 3781 0 -0.60585836 -33543.229 0 -33543.229 59911.14 0.7777246 -1.5482282 -1.0470715 -0.4414234 0.42801073 0.23363927 Loop time of 101.786 on 2 procs for 151 steps with 3781 atoms 16.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -33543.1532058911 -33543.2294124696 -33543.2294124696 Force two-norm initial, final = 239.71021 0.14872862 Force max component initial, final = 192.98947 0.10426716 Final line search alpha, max atom move = 5.1335439e-07 5.3526006e-08 Iterations, force evaluations = 151 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.607 | 17.645 | 17.684 | 0.9 | 17.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 37.544 | 37.812 | 38.081 | 4.4 | 37.15 Output | 4.6326 | 4.6525 | 4.6725 | 0.9 | 4.57 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 41.68 | | | 40.94 Nlocal: 1890.5 ave 1893 max 1888 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3896.5 ave 3899 max 3894 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: 110804 ave 110992 max 110616 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 221608 Ave neighs/atom = 58.610949 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:01